==== 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 3Q8E . 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. . 688 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31593.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 447 65.0 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 . 195 28.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 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 . 75 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.0 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 2 2 2 0 1 1 0 0 1 0 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 . 8 3 7 5 7 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 . 2 1 3 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 0 132 0, 0.0 2,-0.7 0, 0.0 24,-0.2 0.000 360.0 360.0 360.0 -49.3 -25.1 10.2 0.4 2 16 A S + 0 0 25 423,-0.2 2,-0.3 422,-0.1 134,-0.2 -0.862 360.0 102.5-100.4 96.0 -27.2 10.5 -2.7 3 17 A Q + 0 0 27 -2,-0.7 2,-0.3 132,-0.1 132,-0.2 -0.920 42.2 74.9-155.9 171.3 -29.5 7.6 -2.7 4 18 A G S S- 0 0 0 130,-0.3 21,-0.2 -2,-0.3 2,-0.2 -0.774 88.2 -33.8 113.8-169.8 -33.1 7.4 -1.8 5 19 A L E -A 24 0A 0 19,-0.7 19,-1.4 21,-0.4 2,-0.4 -0.549 51.7-120.2 -91.5 153.1 -36.0 8.7 -4.0 6 20 A L E -AB 23 52A 1 46,-2.8 46,-1.6 17,-0.2 2,-0.4 -0.768 35.5-158.5 -85.9 134.3 -36.2 11.7 -6.3 7 21 A G E -AB 22 51A 0 15,-2.9 15,-1.9 -2,-0.4 2,-0.5 -0.944 18.6-164.4-125.3 137.7 -38.9 14.1 -5.2 8 22 A Y E -AB 21 50A 11 42,-2.9 42,-1.9 -2,-0.4 2,-0.5 -0.982 11.5-168.1-116.2 116.4 -40.9 16.8 -6.9 9 23 A Y E -AB 20 49A 0 11,-2.8 10,-2.7 -2,-0.5 11,-1.7 -0.947 8.5-167.6-109.9 120.5 -42.7 19.2 -4.6 10 24 A F E -AB 18 48A 4 38,-2.6 38,-1.5 -2,-0.5 37,-1.1 -0.838 26.3-148.1-111.3 147.6 -45.2 21.5 -6.3 11 25 A S S S+ 0 0 23 6,-2.0 2,-0.1 -2,-0.3 -1,-0.1 0.793 84.3 69.8 -81.5 -26.8 -47.0 24.5 -4.9 12 26 A D S > S- 0 0 31 5,-0.4 3,-0.6 34,-0.1 35,-0.2 -0.396 89.5-118.4 -86.3 168.7 -50.1 23.8 -7.1 13 27 A L T 3 S+ 0 0 39 1,-0.2 36,-0.1 -2,-0.1 -1,-0.1 0.699 103.4 52.2 -78.8 -17.2 -52.5 20.9 -6.5 14 28 A N T 3 S- 0 0 90 34,-0.1 -1,-0.2 90,-0.1 90,-0.1 -0.069 110.5 -98.9-124.0 34.5 -51.8 19.2 -9.9 15 29 A F S < S+ 0 0 32 -3,-0.6 -2,-0.1 2,-0.1 89,-0.0 0.856 89.5 111.6 63.2 40.4 -48.1 18.7 -10.4 16 30 A Q + 0 0 137 1,-0.2 -1,-0.1 136,-0.1 147,-0.1 0.624 66.4 48.2-119.7 -23.5 -47.6 21.8 -12.6 17 31 A A S S- 0 0 33 -5,-0.1 -6,-2.0 146,-0.0 -5,-0.4 -0.723 71.8-160.1-126.7 81.1 -45.5 24.3 -10.7 18 32 A P E +A 10 0A 7 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.459 15.7 175.2 -70.6 121.8 -42.4 22.5 -9.2 19 33 A M E + 0 0 15 -10,-2.7 2,-0.4 -2,-0.3 -9,-0.2 0.789 69.3 16.7 -90.2 -36.3 -40.9 24.5 -6.3 20 34 A V E -A 9 0A 0 -11,-1.7 -11,-2.8 161,-0.2 2,-0.4 -1.000 52.5-173.1-143.4 136.2 -38.3 21.9 -5.2 21 35 A V E +AC 8 180A 2 159,-1.8 159,-2.5 -2,-0.4 2,-0.3 -0.987 34.9 135.3-125.7 118.8 -36.7 18.9 -6.8 22 36 A T E -A 7 0A 3 -15,-1.9 -15,-2.9 -2,-0.4 2,-0.3 -0.955 44.2-124.7-155.1 166.8 -34.4 17.1 -4.4 23 37 A S E -A 6 0A 11 155,-0.3 2,-0.3 -2,-0.3 -17,-0.2 -0.786 16.5-152.3-114.2 161.2 -33.6 13.5 -3.3 24 38 A S E -A 5 0A 6 -19,-1.4 -19,-0.7 -2,-0.3 -22,-0.1 -1.000 15.0-136.3-136.8 140.8 -33.7 12.1 0.3 25 39 A T S S+ 0 0 61 -2,-0.3 109,-0.2 -21,-0.2 2,-0.2 0.818 82.8 25.4 -68.5 -33.3 -31.6 9.2 1.6 26 40 A T S S- 0 0 42 2,-0.4 -21,-0.4 -22,-0.1 104,-0.2 -0.487 100.9 -79.4-119.7-172.6 -34.3 7.4 3.5 27 41 A G S S+ 0 0 0 102,-2.7 90,-2.3 -2,-0.2 2,-1.0 0.579 99.4 102.9 -67.0 -9.1 -38.0 7.0 3.5 28 42 A D B +J 116 0B 59 101,-0.3 -2,-0.4 88,-0.2 88,-0.2 -0.681 45.1 172.7 -77.5 106.5 -38.2 10.3 5.3 29 43 A L + 0 0 0 86,-2.1 87,-0.2 -2,-1.0 -1,-0.2 0.090 28.8 136.3-102.4 20.5 -39.3 12.5 2.4 30 44 A S - 0 0 15 85,-0.2 84,-0.2 84,-0.1 82,-0.0 -0.400 37.5-167.9 -73.1 142.2 -39.8 15.6 4.6 31 45 A I B -K 113 0C 0 82,-2.7 82,-2.9 -2,-0.1 2,-0.1 -0.961 18.6-148.3-122.6 112.3 -38.7 19.1 3.7 32 46 A P > - 0 0 64 0, 0.0 3,-2.5 0, 0.0 4,-0.2 -0.512 23.5-117.5 -77.0 150.6 -38.9 21.3 6.7 33 47 A S G > S+ 0 0 57 78,-0.5 3,-1.7 1,-0.3 79,-0.1 0.767 111.8 74.5 -58.2 -25.8 -39.7 25.0 6.2 34 48 A S G 3 S+ 0 0 108 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.697 95.8 49.9 -56.3 -21.1 -36.3 25.7 7.8 35 49 A E G < S+ 0 0 42 -3,-2.5 3,-0.4 1,-0.2 -1,-0.3 0.443 91.5 77.5 -99.6 -1.6 -34.8 24.5 4.5 36 50 A L X + 0 0 1 -3,-1.7 3,-1.8 -4,-0.2 -1,-0.2 -0.123 50.2 127.7-101.0 35.7 -36.9 26.7 2.2 37 51 A E T 3 S+ 0 0 80 -3,-0.3 -1,-0.2 1,-0.3 4,-0.1 0.815 75.1 50.9 -61.7 -30.2 -34.9 29.9 2.9 38 52 A N T 3 S+ 0 0 32 -3,-0.4 -1,-0.3 2,-0.1 -2,-0.1 0.154 96.8 81.6 -94.6 17.8 -34.6 30.4 -0.9 39 53 A I S < S- 0 0 7 -3,-1.8 5,-0.1 148,-0.1 -3,-0.0 -0.989 91.5-105.9-121.4 126.4 -38.3 30.0 -1.7 40 54 A P > - 0 0 25 0, 0.0 3,-1.8 0, 0.0 4,-0.4 -0.226 34.0-117.7 -48.9 137.6 -40.7 32.9 -1.2 41 55 A S G > S+ 0 0 78 1,-0.3 3,-1.3 2,-0.2 4,-0.1 0.823 113.3 57.0 -49.2 -40.3 -42.8 32.2 1.9 42 56 A E G > S+ 0 0 137 1,-0.3 3,-0.6 2,-0.1 -1,-0.3 0.807 106.0 50.7 -63.1 -31.0 -46.0 32.1 -0.1 43 57 A N G < S+ 0 0 38 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.360 84.3 88.3 -91.2 5.4 -44.7 29.3 -2.3 44 58 A Q G < + 0 0 18 -3,-1.3 68,-3.3 -4,-0.4 2,-0.7 0.404 64.6 97.4 -81.7 1.7 -43.6 27.2 0.6 45 59 A Y B < -l 112 0D 91 -3,-0.6 2,-0.7 66,-0.2 66,-0.1 -0.836 64.2-157.9 -92.1 115.2 -47.0 25.6 0.7 46 60 A F + 0 0 1 -2,-0.7 -35,-0.3 66,-0.7 -34,-0.1 -0.857 18.7 175.7-101.2 114.9 -46.8 22.3 -1.2 47 61 A Q + 0 0 36 -37,-1.1 58,-2.6 -2,-0.7 2,-0.3 0.525 69.6 12.6 -92.7 -12.3 -50.2 21.0 -2.5 48 62 A S E -BD 10 104A 0 -38,-1.5 -38,-2.6 56,-0.2 2,-0.3 -0.986 59.9-179.1-156.2 167.1 -48.8 18.0 -4.3 49 63 A A E -BD 9 103A 0 54,-2.3 54,-2.6 -2,-0.3 2,-0.4 -0.978 11.1-156.0-162.9 156.8 -45.7 15.9 -4.7 50 64 A I E -BD 8 102A 14 -42,-1.9 -42,-2.9 -2,-0.3 2,-0.3 -0.990 8.4-166.9-141.5 129.1 -44.3 12.9 -6.7 51 65 A W E -BD 7 101A 0 50,-2.2 50,-2.1 -2,-0.4 2,-0.3 -0.854 10.4-179.3-116.1 161.9 -41.5 10.6 -5.6 52 66 A S E +BD 6 100A 30 -46,-1.6 -46,-2.8 -2,-0.3 2,-0.3 -0.991 24.5 88.2-164.2 139.4 -39.8 8.2 -7.9 53 67 A G E - D 0 99A 2 46,-1.7 46,-2.2 -2,-0.3 2,-0.3 -0.962 62.0 -69.7 163.4-146.9 -37.1 5.6 -7.8 54 68 A F E -ED 135 98A 6 81,-2.6 81,-2.7 -2,-0.3 2,-0.4 -0.972 25.6-147.0-141.6 156.1 -36.5 1.9 -6.9 55 69 A I E -ED 134 97A 0 42,-2.5 42,-2.9 -2,-0.3 2,-0.4 -0.939 10.6-168.7-121.9 144.2 -36.6 -0.3 -3.9 56 70 A K E - D 0 96A 89 77,-2.0 2,-0.3 -2,-0.4 40,-0.2 -1.000 12.3-144.1-131.5 133.7 -34.4 -3.3 -3.3 57 71 A V - 0 0 2 38,-0.7 37,-1.6 35,-0.4 38,-0.3 -0.760 8.7-161.3 -95.7 143.8 -35.0 -5.8 -0.5 58 72 A K S S+ 0 0 68 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.367 87.8 37.3 -99.0 0.7 -32.0 -7.5 1.2 59 73 A K S S- 0 0 58 32,-0.1 2,-0.9 2,-0.0 -1,-0.3 -0.885 88.0-122.7-154.1 120.0 -34.4 -10.2 2.5 60 74 A S + 0 0 66 -2,-0.3 32,-0.2 -3,-0.1 2,-0.2 -0.462 55.9 139.9 -70.2 101.0 -37.3 -11.7 0.5 61 75 A D E -M 91 0E 30 -2,-0.9 30,-2.8 30,-0.7 2,-0.6 -0.642 60.1 -94.2-127.4-178.6 -40.4 -11.1 2.7 62 76 A E E -M 90 0E 89 28,-0.2 2,-0.3 -2,-0.2 28,-0.2 -0.948 50.5-168.0-100.1 119.2 -44.0 -10.1 2.4 63 77 A Y E -M 89 0E 16 26,-2.5 26,-2.3 -2,-0.6 2,-0.5 -0.799 19.3-154.8-111.7 148.9 -44.1 -6.3 3.0 64 78 A T E -MN 88 120E 29 56,-2.1 56,-2.4 -2,-0.3 2,-0.3 -0.989 18.0-146.9-121.5 125.9 -46.9 -3.8 3.6 65 79 A F E + N 0 119E 0 22,-0.6 2,-0.3 -2,-0.5 54,-0.2 -0.657 23.1 163.4 -91.6 143.9 -46.3 -0.2 2.6 66 80 A A E - N 0 118E 9 52,-2.0 52,-3.9 -2,-0.3 2,-0.2 -0.984 14.2-159.1-151.9 159.8 -47.7 2.9 4.4 67 81 A T E > - N 0 117E 13 -2,-0.3 3,-0.6 50,-0.2 50,-0.2 -0.713 39.6 -95.1-127.1 176.5 -47.0 6.6 4.5 68 82 A S T 3 S+ 0 0 50 48,-1.5 49,-0.1 -2,-0.2 46,-0.0 0.613 122.1 27.1 -60.5 -22.1 -47.6 9.6 6.7 69 83 A A T > + 0 0 17 47,-0.2 3,-2.7 1,-0.1 4,-0.3 -0.302 64.9 164.7-145.0 58.9 -50.8 10.5 4.6 70 84 A D G X S+ 0 0 47 -3,-0.6 3,-1.0 1,-0.3 -1,-0.1 0.758 78.3 58.6 -51.5 -30.5 -52.3 7.4 3.1 71 85 A N G 3 S+ 0 0 158 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.688 109.9 42.8 -74.4 -18.0 -55.6 9.2 2.4 72 86 A H G < S+ 0 0 62 -3,-2.7 32,-1.9 33,-0.0 2,-0.3 0.188 108.1 86.9-104.4 12.2 -53.8 11.8 0.2 73 87 A V E < -F 103 0A 3 -3,-1.0 2,-0.4 -4,-0.3 30,-0.2 -0.859 46.3-175.4-126.2 146.8 -51.6 9.2 -1.5 74 88 A T E -F 102 0A 19 28,-2.0 28,-3.0 -2,-0.3 2,-0.4 -0.982 20.4-173.8-130.5 125.7 -51.5 6.7 -4.4 75 89 A M E -FG 101 83A 0 8,-1.9 7,-2.5 -2,-0.4 8,-1.5 -0.964 5.7-162.3-122.4 139.3 -48.4 4.5 -4.5 76 90 A W E -FG 100 81A 57 24,-2.8 24,-1.8 -2,-0.4 2,-0.5 -0.966 8.8-165.3-118.2 136.2 -47.3 2.0 -7.2 77 91 A V E > S-FG 99 80A 3 3,-3.2 3,-2.4 -2,-0.4 22,-0.2 -0.986 86.6 -21.8-114.5 118.8 -44.9 -0.8 -7.1 78 92 A D T 3 S- 0 0 58 20,-1.6 -1,-0.1 -2,-0.5 3,-0.1 0.902 128.3 -51.3 45.5 49.8 -44.0 -1.9 -10.7 79 93 A D T 3 S+ 0 0 137 1,-0.2 2,-0.5 19,-0.1 -1,-0.3 0.418 116.1 117.6 70.7 -1.6 -47.2 -0.4 -12.0 80 94 A Q E < -G 77 0A 102 -3,-2.4 -3,-3.2 2,-0.0 2,-0.3 -0.865 67.7-125.3 -90.8 125.1 -49.3 -2.2 -9.3 81 95 A E E +G 76 0A 88 -2,-0.5 -5,-0.3 -5,-0.3 3,-0.1 -0.514 34.4 167.9 -63.6 129.4 -51.1 0.0 -6.9 82 96 A V E S+ 0 0 9 -7,-2.5 5,-0.7 1,-0.3 2,-0.3 0.461 72.1 34.3-115.2 -12.1 -50.3 -0.8 -3.3 83 97 A I E G 75 0A 7 -8,-1.5 -8,-1.9 3,-0.1 -1,-0.3 -0.966 360.0 360.0-145.8 130.3 -51.9 2.4 -1.8 84 98 A N 0 0 132 -2,-0.3 -11,-0.2 -10,-0.2 -1,-0.0 0.058 360.0 360.0-160.1 360.0 -55.0 4.3 -3.0 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 0 111 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.000 360.0 360.0 360.0 57.2 -53.4 -1.1 3.0 87 104 A N - 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