==== 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 3Q8C . COMPND 2 MOLECULE: PROTECTIVE ANTIGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR S.LOVELL,K.P.BATTAILE,M.RAJAPAKSHA,B.E.JANOWIAK,K.K.ANDRA,J. . 675 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31737.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 412 61.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 189 28.0 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 . 5 0.7 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 . 1 0.1 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 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 2 2 0 1 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 . 2 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 . 10 3 7 2 8 5 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 2 2 2 1 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 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 0 137 0, 0.0 24,-0.1 0, 0.0 412,-0.1 0.000 360.0 360.0 360.0 -24.5 -25.9 9.7 1.0 2 16 A S + 0 0 35 410,-0.2 2,-0.2 23,-0.1 134,-0.1 0.482 360.0 74.2 -99.7 -7.1 -26.2 9.8 -2.8 3 17 A Q + 0 0 27 409,-0.1 2,-0.3 132,-0.1 132,-0.2 -0.653 51.2 86.6-114.7 166.7 -29.2 7.4 -2.8 4 18 A G S S- 0 0 0 -2,-0.2 21,-0.2 50,-0.1 50,-0.2 -0.875 76.6 -42.9 136.0-173.2 -32.9 7.5 -2.0 5 19 A L E -A 24 0A 1 19,-1.0 19,-1.3 21,-0.3 2,-0.4 -0.508 50.8-121.0 -88.2 159.3 -36.1 8.4 -3.9 6 20 A L E -AB 23 52A 1 46,-2.8 46,-2.1 129,-0.2 2,-0.4 -0.852 32.3-161.3-100.4 137.9 -36.5 11.5 -6.2 7 21 A G E -AB 22 51A 0 15,-2.6 15,-2.1 -2,-0.4 2,-0.5 -0.953 19.1-165.0-134.7 137.7 -39.2 13.9 -5.3 8 22 A Y E -AB 21 50A 7 42,-2.8 42,-1.9 -2,-0.4 2,-0.5 -0.958 10.6-165.6-119.2 114.2 -41.3 16.7 -6.9 9 23 A Y E -AB 20 49A 0 11,-2.8 10,-2.8 -2,-0.5 11,-1.5 -0.872 8.9-165.0-101.6 130.2 -43.2 19.1 -4.7 10 24 A F E -AB 18 48A 5 38,-2.8 38,-1.5 -2,-0.5 37,-1.0 -0.922 22.4-154.8-118.8 141.2 -45.8 21.2 -6.5 11 25 A S S S+ 0 0 29 6,-1.8 2,-0.1 -2,-0.4 -1,-0.1 0.691 83.5 66.0 -87.7 -19.2 -47.6 24.4 -5.2 12 26 A D S S- 0 0 35 5,-0.6 3,-0.4 34,-0.1 35,-0.4 -0.418 95.3-111.5 -89.7 177.4 -50.5 23.8 -7.4 13 27 A L S S+ 0 0 47 1,-0.2 2,-0.2 -2,-0.1 36,-0.1 0.770 103.9 47.6 -85.2 -26.8 -52.9 20.8 -7.0 14 28 A N S S- 0 0 82 34,-0.1 -1,-0.2 90,-0.1 90,-0.1 -0.408 111.5 -94.7-120.6 57.7 -52.0 18.8 -10.2 15 29 A F S S+ 0 0 37 -3,-0.4 -2,-0.1 -2,-0.2 -6,-0.0 0.767 88.5 118.1 49.0 38.0 -48.2 18.6 -10.6 16 30 A Q + 0 0 133 1,-0.3 147,-0.1 136,-0.1 -1,-0.1 0.881 69.5 36.0 -98.0 -65.5 -47.9 21.6 -12.9 17 31 A A S S- 0 0 40 146,-0.1 -6,-1.8 147,-0.0 -5,-0.6 -0.787 76.6-158.2 -91.8 100.5 -45.7 24.2 -11.1 18 32 A P E -A 10 0A 4 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.626 13.7-177.2 -78.1 135.6 -43.0 22.4 -9.2 19 33 A M E S+ 0 0 16 -10,-2.8 2,-0.4 -2,-0.3 -9,-0.2 0.732 70.3 22.2 -97.9 -32.8 -41.4 24.4 -6.4 20 34 A V E -A 9 0A 0 -11,-1.5 -11,-2.8 161,-0.1 2,-0.5 -0.993 52.3-174.4-142.7 132.1 -38.8 21.8 -5.3 21 35 A V E +AC 8 180A 1 159,-1.7 159,-0.8 -2,-0.4 2,-0.3 -0.989 37.7 130.6-121.0 116.3 -37.1 18.9 -7.0 22 36 A T E -A 7 0A 3 -15,-2.1 -15,-2.6 -2,-0.5 2,-0.4 -0.961 47.0-117.7-159.3 169.4 -34.9 17.1 -4.5 23 37 A S E -A 6 0A 14 155,-0.4 2,-0.4 -2,-0.3 -17,-0.2 -0.929 13.7-152.5-123.0 146.1 -34.0 13.6 -3.1 24 38 A S E -A 5 0A 6 -19,-1.3 -19,-1.0 -2,-0.4 5,-0.1 -0.952 13.0-143.1-117.1 134.4 -34.3 12.2 0.4 25 39 A T S S+ 0 0 59 -2,-0.4 109,-0.2 -21,-0.2 2,-0.2 0.810 81.6 27.2 -69.1 -27.9 -32.0 9.4 1.6 26 40 A T S S- 0 0 42 2,-0.3 -21,-0.3 -22,-0.1 104,-0.2 -0.511 101.8 -80.5-122.0-171.6 -34.7 7.6 3.6 27 41 A G S S+ 0 0 0 102,-1.9 90,-2.3 -2,-0.2 2,-1.4 0.450 99.4 104.3 -73.1 0.7 -38.4 7.1 3.7 28 42 A D B +J 116 0B 64 101,-0.2 -2,-0.3 88,-0.2 88,-0.2 -0.700 44.5 170.5 -82.2 90.2 -38.5 10.5 5.4 29 43 A L + 0 0 0 -2,-1.4 2,-0.2 86,-0.9 87,-0.2 -0.072 31.3 129.3 -95.1 32.3 -39.8 12.4 2.4 30 44 A S - 0 0 19 85,-0.1 84,-0.2 84,-0.1 82,-0.1 -0.584 43.7-161.5 -87.1 149.6 -40.4 15.5 4.5 31 45 A I B -K 113 0C 2 82,-1.9 82,-2.2 -2,-0.2 2,-0.2 -0.983 18.6-141.4-122.4 118.3 -39.1 19.0 3.7 32 46 A P > - 0 0 57 0, 0.0 3,-2.3 0, 0.0 4,-0.3 -0.591 19.7-120.0 -78.2 143.7 -39.2 21.3 6.8 33 47 A S G > S+ 0 0 59 78,-0.4 3,-1.1 1,-0.3 79,-0.1 0.689 108.1 70.0 -55.7 -23.4 -40.2 24.9 6.1 34 48 A S G 3 S+ 0 0 101 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.583 94.9 54.0 -75.2 -10.6 -36.8 26.2 7.4 35 49 A E G < S+ 0 0 63 -3,-2.3 3,-0.4 1,-0.2 -1,-0.3 0.476 93.2 74.4 -96.2 -6.6 -35.1 24.7 4.3 36 50 A L X + 0 0 2 -3,-1.1 3,-1.1 -4,-0.3 -1,-0.2 -0.208 57.1 124.5 -95.2 40.3 -37.6 26.7 2.1 37 51 A E T 3 S+ 0 0 77 -3,-0.3 -1,-0.2 1,-0.3 2,-0.1 0.946 70.1 52.7 -64.1 -48.2 -35.8 30.0 2.9 38 52 A N T 3 S+ 0 0 45 -3,-0.4 -1,-0.3 2,-0.1 146,-0.1 -0.017 98.4 77.3 -84.6 31.1 -35.3 30.8 -0.8 39 53 A I S < S- 0 0 6 -3,-1.1 5,-0.1 -2,-0.1 -3,-0.0 -0.995 89.3-116.6-127.3 134.3 -38.9 30.3 -1.6 40 54 A P >> - 0 0 38 0, 0.0 3,-2.3 0, 0.0 4,-0.7 -0.414 27.8-116.6 -62.7 151.0 -41.4 33.0 -0.7 41 55 A S T 34 S+ 0 0 80 1,-0.3 4,-0.1 2,-0.2 -4,-0.0 0.544 112.6 74.5 -67.9 -5.2 -43.9 31.7 1.8 42 56 A E T 34 S+ 0 0 172 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.698 105.2 36.2 -73.8 -20.7 -46.6 32.3 -0.8 43 57 A N T <4 S+ 0 0 40 -3,-2.3 -2,-0.2 1,-0.1 -1,-0.2 0.558 89.9 91.8-107.3 -14.9 -45.2 29.2 -2.5 44 58 A Q < + 0 0 21 -4,-0.7 68,-2.1 -8,-0.1 2,-0.7 0.488 65.1 92.9 -68.4 -1.4 -44.3 27.0 0.6 45 59 A Y B -l 112 0D 85 66,-0.2 2,-0.6 -3,-0.1 66,-0.1 -0.855 63.9-161.3 -94.4 114.7 -47.8 25.4 0.5 46 60 A F - 0 0 2 -2,-0.7 -35,-0.3 66,-0.6 64,-0.1 -0.856 17.0-178.7-101.2 118.9 -47.6 22.2 -1.5 47 61 A Q S S+ 0 0 40 -37,-1.0 58,-2.3 -2,-0.6 2,-0.3 0.577 71.2 14.0 -89.3 -10.8 -50.8 20.8 -2.8 48 62 A S E -BD 10 104A 0 -38,-1.5 -38,-2.8 56,-0.2 2,-0.3 -0.994 57.4-172.4-159.2 160.6 -49.2 17.8 -4.5 49 63 A A E -BD 9 103A 0 54,-1.7 54,-1.5 -2,-0.3 2,-0.4 -0.988 8.2-156.9-154.6 150.8 -46.0 15.7 -4.7 50 64 A I E -BD 8 102A 12 -42,-1.9 -42,-2.8 -2,-0.3 2,-0.4 -0.999 10.5-172.0-130.1 133.3 -44.7 12.8 -6.8 51 65 A W E +BD 7 101A 1 50,-2.1 50,-2.1 -2,-0.4 2,-0.3 -0.971 7.2 175.8-123.9 145.1 -41.9 10.4 -5.8 52 66 A S E +BD 6 100A 30 -46,-2.1 -46,-2.8 -2,-0.4 2,-0.3 -0.995 22.4 92.3-149.4 153.0 -40.1 7.8 -7.9 53 67 A G E - D 0 99A 2 46,-1.4 46,-2.4 -2,-0.3 2,-0.3 -0.973 60.8 -68.7 161.2-153.5 -37.3 5.3 -7.6 54 68 A F E -ED 135 98A 6 81,-2.7 81,-2.2 -2,-0.3 2,-0.4 -0.959 25.1-144.1-136.1 152.1 -36.7 1.7 -6.7 55 69 A I E -ED 134 97A 1 42,-1.9 42,-2.0 -2,-0.3 2,-0.5 -0.948 10.4-166.2-116.3 141.6 -36.8 -0.5 -3.7 56 70 A K E - D 0 96A 87 77,-1.5 2,-0.2 -2,-0.4 40,-0.2 -0.957 11.9-146.9-128.6 111.0 -34.3 -3.3 -3.0 57 71 A V - 0 0 2 38,-0.7 37,-1.1 -2,-0.5 38,-0.3 -0.503 5.8-160.1 -74.7 144.9 -35.1 -5.8 -0.3 58 72 A K S S+ 0 0 78 1,-0.3 2,-0.3 35,-0.2 -1,-0.1 0.364 83.7 32.6-102.6 1.3 -32.2 -7.3 1.6 59 73 A K S S- 0 0 51 32,-0.1 -1,-0.3 33,-0.1 32,-0.1 -0.900 89.8-113.4-159.8 124.2 -34.3 -10.2 2.8 60 74 A S + 0 0 57 -2,-0.3 2,-0.3 -3,-0.1 32,-0.2 -0.267 58.0 126.7 -60.8 144.3 -37.2 -12.0 1.0 61 75 A D E -M 91 0E 36 30,-1.2 30,-2.6 60,-0.1 2,-0.7 -0.987 63.3 -82.9-177.2-180.0 -40.5 -11.5 2.8 62 76 A E E -M 90 0E 92 -2,-0.3 28,-0.3 28,-0.2 2,-0.2 -0.877 52.3-170.9-111.2 99.6 -44.2 -10.4 2.8 63 77 A Y E -M 89 0E 18 26,-1.6 26,-1.4 -2,-0.7 2,-0.4 -0.579 17.2-156.9 -98.6 151.5 -44.3 -6.6 3.2 64 78 A T E -N 120 0F 31 56,-1.8 56,-2.4 -2,-0.2 2,-0.3 -0.965 14.7-150.6-121.3 142.1 -47.1 -4.1 3.8 65 79 A F E +N 119 0F 6 -2,-0.4 2,-0.3 54,-0.2 54,-0.2 -0.725 19.7 161.0-113.2 161.7 -46.8 -0.3 2.9 66 80 A A E -N 118 0F 9 52,-2.0 52,-3.4 -2,-0.3 2,-0.2 -0.916 18.5-146.4-176.1 148.5 -48.3 2.8 4.3 67 81 A T E > -N 117 0F 10 -2,-0.3 3,-0.7 50,-0.2 50,-0.2 -0.621 35.7-102.9-118.1 174.5 -47.8 6.6 4.4 68 82 A S T 3 S+ 0 0 56 48,-1.2 49,-0.1 1,-0.3 3,-0.1 0.524 122.5 28.2 -73.2 -5.7 -48.3 9.5 6.8 69 83 A A T > + 0 0 15 47,-0.2 3,-2.4 1,-0.0 4,-0.4 -0.293 66.4 165.7-152.8 58.9 -51.5 10.4 4.8 70 84 A D T < S+ 0 0 38 -3,-0.7 3,-0.5 1,-0.3 14,-0.1 0.674 76.5 65.2 -55.0 -18.9 -52.9 7.2 3.2 71 85 A N T 3 S+ 0 0 145 1,-0.2 -1,-0.3 -4,-0.1 3,-0.0 0.309 109.6 37.4 -87.7 11.5 -56.1 9.1 2.5 72 86 A H S < S+ 0 0 67 -3,-2.4 32,-1.8 30,-0.1 2,-0.3 0.265 105.8 82.4-137.6 1.9 -54.3 11.4 0.1 73 87 A V E -F 103 0A 1 -3,-0.5 2,-0.3 -4,-0.4 30,-0.2 -0.727 46.9-167.8-118.1 158.7 -51.8 8.9 -1.5 74 88 A T E -F 102 0A 14 28,-1.3 28,-1.9 -2,-0.3 2,-0.4 -0.908 19.5-167.7-141.9 118.4 -51.7 6.3 -4.3 75 89 A M E -F 101 0A 0 -2,-0.3 7,-2.4 26,-0.2 8,-0.9 -0.872 5.2-162.6-117.0 143.4 -48.7 4.1 -4.4 76 90 A W E -FG 100 81A 62 24,-2.2 24,-1.5 -2,-0.4 2,-0.5 -0.966 9.7-169.4-123.0 133.6 -47.5 1.7 -7.1 77 91 A V E S-F 99 0A 6 3,-2.1 3,-0.2 -2,-0.4 22,-0.2 -0.985 88.1 -15.5-116.5 118.4 -45.0 -1.2 -7.0 78 92 A D S S- 0 0 69 20,-2.7 -1,-0.2 -2,-0.5 21,-0.1 0.973 129.5 -52.9 49.9 60.3 -44.2 -2.4 -10.5 79 93 A D S S+ 0 0 129 19,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.822 114.1 125.5 47.6 35.4 -47.1 -0.5 -12.0 80 94 A Q - 0 0 100 -3,-0.2 -3,-2.1 0, 0.0 -1,-0.2 -0.940 62.8-125.2-128.0 108.7 -49.3 -2.3 -9.4 81 95 A E B +G 76 0A 95 -2,-0.5 -5,-0.2 -5,-0.2 3,-0.1 -0.126 36.0 163.5 -51.4 144.3 -51.5 -0.2 -7.2 82 96 A V + 0 0 13 -7,-2.4 5,-0.5 1,-0.3 2,-0.3 0.417 57.9 43.7-140.4 -12.1 -51.0 -0.8 -3.4 83 97 A I 0 0 8 -8,-0.9 -1,-0.3 3,-0.1 -8,-0.1 -0.973 360.0 360.0-142.0 153.2 -52.7 2.2 -1.8 84 98 A N 0 0 125 -2,-0.3 -1,-0.1 -10,-0.1 -10,-0.0 0.308 360.0 360.0-160.4 360.0 -55.8 4.4 -2.0 85 ! 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 86 103 A S 0 0 121 0, 0.0 -3,-0.1 0, 0.0 -20,-0.1 0.000 360.0 360.0 360.0 60.7 -53.7 -1.2 3.2 87 104 A N - 0 0 99 -5,-0.5 2,-0.3 -22,-0.1 -22,-0.1 0.017 360.0 -77.4-128.4-134.5 -52.9 -4.9 2.3 88 105 A K + 0 0 119 -24,-0.1 2,-0.3 -2,-0.1 -24,-0.2 -0.974 29.1 173.2-149.4 159.5 -49.9 -7.2 1.6 89 106 A I E -M 63 0E 40 -26,-1.4 -26,-1.6 -2,-0.3 2,-0.3 -0.987 27.5-113.8-164.0 154.6 -47.3 -8.2 -1.1 90 107 A R E -M 62 0E 45 -2,-0.3 2,-0.4 -28,-0.3 -28,-0.2 -0.749 20.6-167.7-104.9 148.6 -44.2 -10.4 -1.5 91 108 A L E -M 61 0E 1 -30,-2.6 -30,-1.2 -2,-0.3 2,-0.1 -0.875 11.8-145.9-142.6 104.9 -40.6 -9.2 -2.2 92 109 A E - 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