==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 06-JAN-11 3Q8A . COMPND 2 MOLECULE: PROTECTIVE ANTIGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR M.RAJAPAKSHA,S.LOVELL,B.E.JANOWIAK,K.K.ANDRA,K.P.BATTAILE,J. . 673 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31366.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 406 60.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 177 26.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 57 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 1 1 2 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 PARALLEL BRIDGES PER LADDER . 13 6 7 4 7 4 0 1 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 . 3 3 3 2 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 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 15 A S 0 0 148 0, 0.0 412,-0.1 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 -35.6 -24.7 10.0 0.5 2 16 A S + 0 0 28 411,-0.2 2,-0.2 410,-0.1 129,-0.1 -0.104 360.0 102.2-114.7 32.2 -26.4 10.6 -2.9 3 17 A Q + 0 0 31 127,-0.1 2,-0.3 409,-0.1 127,-0.2 -0.470 40.8 66.3-111.6 176.6 -28.9 7.7 -2.6 4 18 A G S S- 0 0 0 125,-0.8 47,-0.3 122,-0.2 21,-0.2 -0.810 84.2 -33.3 113.2-151.8 -32.6 7.3 -1.7 5 19 A L E -A 24 0A 0 19,-1.7 19,-0.9 21,-0.4 2,-0.6 -0.605 49.9-120.3-105.9 173.0 -35.7 8.5 -3.6 6 20 A L E -AB 23 49A 5 43,-2.4 43,-2.2 17,-0.2 2,-0.5 -0.920 26.5-159.9-120.3 110.6 -36.4 11.5 -5.8 7 21 A G E -AB 22 48A 1 15,-1.8 15,-2.2 -2,-0.6 2,-0.4 -0.758 12.4-167.1 -99.4 127.4 -39.2 13.9 -4.8 8 22 A Y E -AB 21 47A 22 39,-3.0 39,-1.2 -2,-0.5 2,-0.4 -0.894 12.4-166.7 -94.9 139.2 -41.0 16.4 -6.9 9 23 A Y E -AB 20 46A 3 11,-1.5 10,-2.6 -2,-0.4 11,-1.4 -0.953 3.6-168.7-131.5 110.7 -43.0 18.9 -4.8 10 24 A F E -AB 18 45A 2 35,-2.3 35,-1.8 -2,-0.4 34,-0.9 -0.801 21.6-153.1-102.2 140.9 -45.6 21.0 -6.6 11 25 A S S S+ 0 0 21 6,-1.4 33,-0.4 -2,-0.4 -1,-0.1 0.873 85.2 65.3 -74.7 -39.9 -47.4 24.0 -5.1 12 26 A D S S- 0 0 35 5,-0.6 32,-0.6 31,-0.1 3,-0.4 -0.174 97.9-109.1 -74.4 178.6 -50.4 23.4 -7.4 13 27 A L S S+ 0 0 46 1,-0.2 33,-0.1 31,-0.1 -1,-0.1 0.511 101.0 50.1 -92.0 -6.0 -52.5 20.3 -7.1 14 28 A N S S- 0 0 75 31,-0.1 -1,-0.2 85,-0.0 31,-0.1 -0.091 107.7 -96.2-137.7 39.1 -51.5 18.4 -10.2 15 29 A F S S+ 0 0 46 -3,-0.4 -2,-0.1 2,-0.1 31,-0.0 0.853 92.8 113.2 58.1 36.8 -47.8 18.0 -10.8 16 30 A Q + 0 0 140 1,-0.2 141,-0.1 141,-0.0 -1,-0.1 0.768 70.0 38.3-109.0 -38.6 -47.9 21.0 -13.1 17 31 A A S S- 0 0 38 140,-0.1 -6,-1.4 141,-0.0 -5,-0.6 -0.801 79.4-152.8-125.2 87.1 -45.9 23.8 -11.3 18 32 A P E +A 10 0A 6 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.415 19.2 175.7 -72.4 127.7 -42.9 22.3 -9.6 19 33 A M E + 0 0 25 -10,-2.6 2,-0.4 1,-0.3 -9,-0.2 0.906 66.5 15.4 -87.8 -68.9 -41.5 24.1 -6.5 20 34 A V E -A 9 0A 7 -11,-1.4 -11,-1.5 155,-0.2 2,-0.5 -0.912 54.6-166.8-118.2 139.4 -38.7 21.9 -5.1 21 35 A V E +AC 8 174A 4 153,-1.9 153,-0.8 -2,-0.4 2,-0.2 -0.980 36.3 131.1-122.0 117.4 -36.9 19.0 -6.7 22 36 A T E -A 7 0A 14 -15,-2.2 -15,-1.8 -2,-0.5 2,-0.3 -0.773 43.6-124.1-152.7-175.8 -34.8 17.0 -4.2 23 37 A S E -A 6 0A 12 149,-0.4 2,-0.4 -17,-0.3 -17,-0.2 -0.989 9.5-151.6-147.4 138.1 -34.0 13.5 -2.8 24 38 A S E -A 5 0A 24 -19,-0.9 -19,-1.7 -2,-0.3 5,-0.1 -0.871 10.8-147.0-106.6 148.2 -34.1 12.0 0.7 25 39 A T S S+ 0 0 56 -2,-0.4 104,-0.2 -21,-0.2 -1,-0.1 0.866 82.8 32.1 -83.8 -37.9 -31.7 9.2 1.6 26 40 A T S S- 0 0 51 2,-0.2 -21,-0.4 -22,-0.1 99,-0.2 -0.178 105.6 -82.2 -99.3-160.5 -34.1 7.3 3.9 27 41 A G S S+ 0 0 0 97,-0.3 2,-1.5 -2,-0.1 98,-0.1 0.757 97.3 100.2 -79.5 -27.3 -37.8 6.9 3.8 28 42 A D - 0 0 59 83,-0.2 83,-0.3 1,-0.2 -2,-0.2 -0.414 47.9-179.5 -65.1 87.7 -38.7 10.2 5.5 29 43 A L + 0 0 0 -2,-1.5 82,-0.2 81,-0.7 -1,-0.2 0.230 36.3 134.2 -78.4 19.7 -39.5 12.2 2.4 30 44 A S - 0 0 26 80,-0.1 79,-0.2 77,-0.0 77,-0.1 0.213 43.1-159.4 -61.0-178.7 -40.2 15.2 4.6 31 45 A I B -G 108 0B 8 77,-0.8 77,-1.0 0, 0.0 4,-0.1 -0.542 15.1-140.8-163.0 96.7 -39.1 18.9 4.2 32 46 A P > - 0 0 62 0, 0.0 3,-1.9 0, 0.0 75,-0.1 -0.304 19.9-127.0 -58.8 143.4 -39.1 21.2 7.2 33 47 A S G > S+ 0 0 67 73,-0.4 3,-1.9 1,-0.3 74,-0.1 0.717 107.1 80.1 -61.6 -19.7 -40.3 24.7 6.5 34 48 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 2,-0.1 73,-0.0 0.544 90.6 53.3 -59.3 -6.5 -37.0 25.6 8.1 35 49 A E G < 0 0 77 -3,-1.9 -1,-0.3 -4,-0.1 -2,-0.2 0.371 360.0 360.0-114.8 -0.1 -35.5 24.7 4.7 36 50 A L < 0 0 75 -3,-1.9 -2,-0.1 -4,-0.1 -3,-0.1 0.659 360.0 360.0-102.3 360.0 -37.7 27.0 2.5 37 ! 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 38 55 A S > 0 0 105 0, 0.0 3,-0.6 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 -52.7 -43.2 31.7 1.2 39 56 A E T 3 + 0 0 91 1,-0.2 3,-0.2 2,-0.1 0, 0.0 0.571 360.0 49.8 -70.5 -7.4 -46.6 32.1 -0.4 40 57 A N T 3 S+ 0 0 80 1,-0.1 -1,-0.2 3,-0.0 -21,-0.1 0.512 77.7 97.2-107.8 -9.9 -45.4 29.1 -2.4 41 58 A Q < + 0 0 27 -3,-0.6 66,-3.0 1,-0.1 2,-0.7 0.274 63.4 97.0 -67.4 13.8 -44.2 26.9 0.4 42 59 A Y B -h 107 0C 85 64,-0.2 2,-0.6 -3,-0.2 64,-0.1 -0.893 61.4-160.0-111.8 106.7 -47.5 25.0 0.3 43 60 A F + 0 0 3 -2,-0.7 -32,-0.3 64,-0.5 57,-0.1 -0.741 16.5 177.6 -89.8 121.5 -47.4 21.8 -1.8 44 61 A Q S S+ 0 0 60 -34,-0.9 56,-0.8 -32,-0.6 2,-0.3 0.450 75.8 17.4 -98.2 -6.4 -50.8 20.6 -3.0 45 62 A S E +BD 10 99A 0 -35,-1.8 -35,-2.3 54,-0.2 2,-0.3 -0.977 63.2 177.1-157.5 160.0 -49.2 17.7 -4.8 46 63 A A E -BD 9 98A 0 52,-1.6 52,-0.9 -2,-0.3 2,-0.3 -0.909 10.9-155.6-167.7 136.3 -45.9 15.8 -4.8 47 64 A I E -BD 8 97A 33 -39,-1.2 -39,-3.0 -2,-0.3 2,-0.3 -0.797 4.5-163.1-114.1 156.7 -44.4 12.8 -6.7 48 65 A W E -BD 7 96A 3 48,-1.9 48,-2.1 -2,-0.3 2,-0.3 -0.970 8.2-173.3-145.3 128.9 -41.6 10.5 -5.7 49 66 A S E +BD 6 95A 37 -43,-2.2 -43,-2.4 -2,-0.3 2,-0.3 -0.894 26.1 93.0-127.8 148.5 -39.6 8.1 -7.9 50 67 A G E - D 0 94A 2 44,-1.0 44,-1.9 -2,-0.3 81,-0.2 -0.941 54.4 -88.9 160.1-175.8 -37.0 5.4 -7.4 51 68 A F E -I 130 0D 8 79,-1.8 79,-0.7 -47,-0.3 2,-0.3 -0.292 26.2-140.4-109.7-163.7 -36.3 1.7 -6.9 52 69 A I E -I 129 0D 1 77,-0.2 40,-1.8 -2,-0.1 2,-0.3 -0.910 10.6-170.3-167.0 134.0 -36.1 -0.7 -3.9 53 70 A K B J 91 0E 49 75,-1.5 38,-0.1 -2,-0.3 35,-0.1 -0.927 360.0 360.0-131.4 154.4 -33.9 -3.7 -3.0 54 71 A V 0 0 37 36,-0.6 34,-0.2 33,-0.4 37,-0.1 0.158 360.0 360.0-132.2 360.0 -34.0 -6.2 -0.2 55 ! 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 56 74 A S 0 0 53 0, 0.0 2,-0.3 0, 0.0 31,-0.2 0.000 360.0 360.0 360.0 135.0 -36.5 -11.5 1.2 57 75 A D E -K 86 0F 48 29,-1.5 29,-2.6 59,-0.1 2,-0.6 -0.978 360.0 -62.1 178.5-170.7 -39.9 -11.5 2.9 58 76 A E E -K 85 0F 68 -2,-0.3 2,-0.3 27,-0.2 27,-0.2 -0.924 55.1-167.4-107.3 113.2 -43.6 -10.5 3.0 59 77 A Y E -K 84 0F 27 25,-2.4 25,-1.5 -2,-0.6 2,-0.4 -0.717 20.5-165.0-110.8 149.0 -44.0 -6.7 3.0 60 78 A T E -L 115 0G 47 55,-1.3 55,-1.9 -2,-0.3 2,-0.4 -0.970 17.7-145.3-130.1 121.3 -46.7 -4.1 3.7 61 79 A F E +L 114 0G 10 -2,-0.4 2,-0.4 21,-0.4 53,-0.2 -0.662 22.1 171.3 -89.3 130.8 -46.3 -0.5 2.7 62 80 A A E -L 113 0G 10 51,-0.7 51,-3.2 -2,-0.4 2,-0.2 -1.000 9.6-167.7-137.9 137.3 -47.7 2.3 4.8 63 81 A T E > -L 112 0G 10 -2,-0.4 3,-0.6 49,-0.2 2,-0.2 -0.670 40.2-101.4-114.0 175.4 -47.2 6.1 4.6 64 82 A S T 3 S+ 0 0 53 47,-1.3 48,-0.1 1,-0.3 45,-0.1 -0.112 119.4 31.0 -87.0 38.0 -48.1 9.0 6.9 65 83 A A T >> + 0 0 22 -2,-0.2 3,-2.4 46,-0.1 4,-1.0 0.044 62.2 171.4 174.3 56.9 -51.2 9.8 4.7 66 84 A D T <4 S+ 0 0 63 -3,-0.6 14,-0.2 1,-0.3 -2,-0.1 0.407 81.7 57.5 -63.9 6.3 -52.6 6.7 3.0 67 85 A N T 34 S+ 0 0 150 12,-0.1 -1,-0.3 3,-0.0 31,-0.0 0.429 106.4 42.0-116.4 -4.2 -55.5 8.8 1.9 68 86 A H T <4 S+ 0 0 63 -3,-2.4 31,-0.9 29,-0.1 2,-0.2 0.420 109.1 80.2-107.9 -7.6 -53.7 11.6 -0.1 69 87 A V E < -E 98 0A 4 -4,-1.0 2,-0.3 29,-0.2 29,-0.2 -0.518 52.0-167.8-105.0 160.1 -51.4 9.0 -1.7 70 88 A T E -E 97 0A 18 27,-1.2 27,-2.1 -2,-0.2 2,-0.4 -0.960 17.0-168.5-132.9 147.5 -51.2 6.5 -4.5 71 89 A M E -EF 96 79A 0 8,-1.6 7,-2.3 -2,-0.3 8,-1.0 -0.964 7.7-171.7-142.2 124.8 -48.3 4.0 -4.7 72 90 A W E -EF 95 77A 66 23,-2.0 23,-2.0 -2,-0.4 2,-0.5 -0.955 6.5-165.7-112.3 131.5 -47.2 1.6 -7.4 73 91 A V E > S-EF 94 76A 5 3,-2.1 3,-2.2 -2,-0.4 21,-0.2 -0.976 87.2 -15.6-108.1 126.3 -44.5 -1.1 -7.0 74 92 A D T 3 S- 0 0 63 19,-1.1 -1,-0.2 -2,-0.5 3,-0.1 0.907 129.1 -55.7 37.6 55.3 -43.5 -2.3 -10.5 75 93 A D T 3 S+ 0 0 129 1,-0.2 2,-0.4 -3,-0.2 -1,-0.3 0.335 112.8 119.4 69.9 -6.7 -46.7 -0.7 -12.0 76 94 A Q E < -F 73 0A 97 -3,-2.2 -3,-2.1 1,-0.0 -1,-0.2 -0.750 68.1-116.9 -87.3 135.7 -49.0 -2.6 -9.7 77 95 A E E +F 72 0A 82 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.436 41.3 160.2 -68.0 144.1 -51.2 -0.5 -7.3 78 96 A V E + 0 0 34 -7,-2.3 2,-0.3 1,-0.3 -6,-0.2 0.370 65.6 37.1-139.5 -10.6 -50.6 -0.9 -3.6 79 97 A I E F 71 0A 11 -8,-1.0 -8,-1.6 -17,-0.0 -1,-0.3 -0.951 360.0 360.0-154.0 127.3 -52.1 2.3 -2.2 80 98 A N 0 0 134 -2,-0.3 -11,-0.2 -10,-0.2 -10,-0.0 -0.438 360.0 360.0-164.1 360.0 -55.2 4.4 -3.1 81 ! 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 82 104 A N 0 0 119 0, 0.0 -21,-0.4 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 125.5 -52.5 -5.7 2.1 83 105 A K - 0 0 72 -23,-0.1 2,-0.3 -25,-0.0 -23,-0.2 -0.334 360.0-176.4 -83.9 158.5 -49.3 -7.9 2.0 84 106 A I E -K 59 0F 30 -25,-1.5 -25,-2.4 -2,-0.1 2,-0.2 -0.949 23.6-115.3-161.9 135.9 -47.0 -8.6 -0.9 85 107 A R E -K 58 0F 122 -2,-0.3 2,-0.3 -27,-0.2 -27,-0.2 -0.466 28.4-179.4 -82.3 136.1 -43.9 -10.8 -1.6 86 108 A L E -K 57 0F 4 -29,-2.6 -29,-1.5 -2,-0.2 2,-0.4 -0.915 15.7-134.6-130.8 160.8 -40.4 -9.5 -2.3 87 109 A E > - 0 0 75 -2,-0.3 3,-0.8 -31,-0.2 -33,-0.4 -0.933 20.3-110.6-126.2 135.8 -37.1 -11.3 -3.0 88 110 A K T 3 S+ 0 0 69 -2,-0.4 3,-0.1 1,-0.2 -35,-0.0 -0.376 102.2 24.9 -60.3 121.8 -33.4 -10.8 -1.9 89 111 A G T 3 S+ 0 0 80 1,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.796 98.6 96.7 93.8 33.5 -31.3 -9.6 -4.8 90 112 A R < - 0 0 131 -3,-0.8 -36,-0.6 -38,-0.0 2,-0.3 -0.986 58.6-136.0-146.5 153.3 -33.8 -7.8 -7.1 91 113 A L B -J 53 0E 24 -2,-0.3 2,-0.4 50,-0.2 -38,-0.2 -0.870 13.8-160.7-112.9 144.3 -34.9 -4.2 -7.6 92 114 A Y - 0 0 8 -40,-1.8 -40,-0.0 -2,-0.3 50,-0.0 -0.968 22.4-114.6-127.3 137.6 -38.4 -2.8 -7.9 93 115 A Q - 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