==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN, TRANSPORT PROTEIN 28-MAR-12 4EE2 . COMPND 2 MOLECULE: PROTECTIVE ANTIGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR A.F.KINTZER,B.A.KRANTZ . 701 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33477.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 445 63.5 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 . 193 27.5 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 . 2 0.3 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 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 9.1 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 3 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 . 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 . 8 4 6 6 6 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 0 114 0, 0.0 24,-0.1 0, 0.0 433,-0.1 0.000 360.0 360.0 360.0 -36.2 -25.3 10.1 0.4 2 16 A S + 0 0 39 432,-0.2 2,-0.2 184,-0.1 432,-0.1 0.302 360.0 92.0 -94.5 8.5 -26.3 11.0 -3.1 3 17 A Q + 0 0 25 430,-0.1 2,-0.3 20,-0.1 135,-0.2 -0.498 47.5 76.2-100.3 168.4 -28.7 8.0 -3.1 4 18 A G S S- 0 0 0 -2,-0.2 2,-0.3 133,-0.1 21,-0.2 -0.896 82.6 -30.4 133.4-161.1 -32.4 7.7 -2.2 5 19 A L E -A 24 0A 0 19,-1.6 19,-1.8 21,-0.3 2,-0.5 -0.748 56.7-120.9 -91.5 143.7 -35.7 8.6 -3.9 6 20 A L E -AB 23 52A 0 46,-2.5 46,-1.9 -2,-0.3 2,-0.4 -0.697 32.9-157.5 -80.3 125.5 -36.1 11.5 -6.3 7 21 A G E -AB 22 51A 0 15,-3.9 15,-2.0 -2,-0.5 2,-0.5 -0.898 17.1-167.8-113.9 136.0 -38.7 14.0 -5.1 8 22 A Y E -AB 21 50A 2 42,-2.8 42,-2.1 -2,-0.4 2,-0.5 -0.975 11.3-167.7-114.5 118.1 -40.7 16.6 -6.9 9 23 A Y E -AB 20 49A 0 11,-2.8 10,-3.4 -2,-0.5 11,-1.6 -0.925 6.9-167.4-111.6 122.9 -42.5 19.1 -4.7 10 24 A F E -AB 18 48A 3 38,-2.9 38,-1.7 -2,-0.5 37,-1.1 -0.867 26.7-148.7-115.2 144.3 -45.1 21.4 -6.2 11 25 A S S S+ 0 0 23 6,-2.1 2,-0.2 -2,-0.4 -1,-0.1 0.648 85.6 64.7 -80.4 -16.8 -46.9 24.5 -4.9 12 26 A D S > S- 0 0 32 5,-0.3 3,-0.6 34,-0.1 35,-0.2 -0.606 88.6-118.5-101.5 169.3 -50.1 23.6 -6.9 13 27 A L T 3 S+ 0 0 40 1,-0.2 36,-0.1 -2,-0.2 -1,-0.1 0.692 104.7 54.2 -79.3 -18.5 -52.4 20.6 -6.5 14 28 A N T 3 S- 0 0 87 34,-0.1 -1,-0.2 93,-0.0 93,-0.1 -0.094 111.2-102.5-116.8 35.6 -51.8 19.2 -10.0 15 29 A F S < S+ 0 0 29 -3,-0.6 -2,-0.1 2,-0.1 92,-0.0 0.821 86.9 116.9 56.6 39.4 -48.0 18.8 -10.4 16 30 A Q + 0 0 131 1,-0.2 -1,-0.1 156,-0.0 -3,-0.0 0.677 65.2 47.1-111.7 -25.7 -47.5 21.9 -12.6 17 31 A A S S- 0 0 33 -5,-0.1 -6,-2.1 155,-0.0 -5,-0.3 -0.726 72.4-162.3-122.9 82.8 -45.4 24.3 -10.6 18 32 A P E +A 10 0A 6 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.476 14.4 174.1 -68.4 126.1 -42.4 22.4 -9.1 19 33 A M E + 0 0 20 -10,-3.4 2,-0.4 1,-0.3 -9,-0.2 0.787 66.8 21.1-100.9 -38.6 -40.7 24.4 -6.3 20 34 A V E -A 9 0A 0 -11,-1.6 -11,-2.8 170,-0.1 2,-0.5 -0.999 54.4-172.6-134.0 132.5 -38.1 21.9 -5.1 21 35 A V E +AC 8 189A 1 168,-2.1 168,-2.2 -2,-0.4 2,-0.3 -0.988 35.7 133.3-117.5 118.3 -36.5 18.9 -6.8 22 36 A T E -A 7 0A 3 -15,-2.0 -15,-3.9 -2,-0.5 2,-0.3 -0.868 45.9-115.7-150.2-178.2 -34.4 17.0 -4.4 23 37 A S E -A 6 0A 7 164,-0.3 2,-0.5 -2,-0.3 -17,-0.2 -0.944 14.1-148.8-127.1 151.5 -33.5 13.5 -3.2 24 38 A S E -A 5 0A 4 -19,-1.8 -19,-1.6 -2,-0.3 5,-0.1 -0.984 8.8-149.1-121.1 126.8 -34.0 11.8 0.2 25 39 A T S S+ 0 0 62 -2,-0.5 112,-0.2 -21,-0.2 2,-0.2 0.862 82.8 26.3 -59.2 -37.2 -31.5 9.1 1.5 26 40 A T S S- 0 0 44 2,-0.4 -21,-0.3 -22,-0.1 107,-0.2 -0.539 102.0 -82.8-117.7-177.2 -34.3 7.4 3.5 27 41 A G S S+ 0 0 0 105,-2.8 93,-2.0 -2,-0.2 2,-1.2 0.524 100.0 102.0 -65.7 -5.6 -38.0 6.9 3.4 28 42 A D B +J 119 0B 56 104,-0.3 -2,-0.4 91,-0.2 91,-0.2 -0.730 46.5 171.6 -78.3 100.8 -38.2 10.3 5.2 29 43 A L + 0 0 0 89,-1.6 90,-0.2 -2,-1.2 -1,-0.1 0.017 30.0 132.8 -99.3 26.2 -39.2 12.4 2.2 30 44 A S - 0 0 24 88,-0.3 87,-0.2 87,-0.1 -2,-0.0 -0.443 41.8-163.4 -87.6 150.5 -39.8 15.4 4.3 31 45 A I B -K 116 0C 0 85,-2.5 85,-2.6 -2,-0.1 2,-0.1 -0.931 18.0-145.7-128.4 107.6 -38.6 19.0 3.7 32 46 A P > - 0 0 54 0, 0.0 3,-2.1 0, 0.0 83,-0.2 -0.418 24.0-115.1 -72.7 150.8 -38.8 21.2 6.8 33 47 A S G > S+ 0 0 62 81,-0.5 3,-2.2 1,-0.3 82,-0.1 0.771 111.3 72.5 -53.7 -29.9 -39.7 24.9 6.3 34 48 A S G 3 S+ 0 0 98 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.763 94.3 53.1 -60.1 -25.7 -36.2 25.8 7.6 35 49 A E G < S+ 0 0 45 -3,-2.1 3,-0.4 1,-0.2 -1,-0.3 0.417 88.7 83.5 -89.0 2.4 -34.7 24.5 4.4 36 50 A L X + 0 0 1 -3,-2.2 3,-1.2 1,-0.2 -1,-0.2 -0.130 46.8 123.8-100.5 38.6 -37.0 26.7 2.2 37 51 A E T 3 S+ 0 0 122 -3,-0.3 -1,-0.2 1,-0.3 4,-0.1 0.826 72.7 53.2 -65.9 -33.0 -34.9 29.9 2.4 38 52 A N T 3 S+ 0 0 7 -3,-0.4 -1,-0.3 2,-0.1 155,-0.1 0.280 99.0 80.3 -88.1 10.8 -34.6 30.2 -1.4 39 53 A I S < S- 0 0 7 -3,-1.2 5,-0.1 157,-0.1 2,-0.1 -0.962 88.2-107.0-123.5 135.0 -38.4 30.0 -1.8 40 54 A P > - 0 0 24 0, 0.0 3,-2.4 0, 0.0 4,-0.4 -0.383 31.9-122.9 -53.0 130.3 -41.1 32.7 -1.4 41 55 A S G > S+ 0 0 71 1,-0.3 3,-1.0 2,-0.2 4,-0.1 0.796 115.2 59.8 -49.0 -33.0 -43.0 32.0 1.8 42 56 A E G > S+ 0 0 165 1,-0.2 3,-0.6 2,-0.1 -1,-0.3 0.849 106.8 45.6 -60.1 -37.6 -46.1 32.0 -0.5 43 57 A N G < S+ 0 0 46 -3,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.294 88.4 86.5 -94.9 10.0 -44.5 29.1 -2.5 44 58 A Q G < + 0 0 15 -3,-1.0 71,-3.5 -4,-0.4 2,-0.7 0.413 67.4 94.4 -87.3 1.2 -43.5 27.1 0.6 45 59 A Y B < -l 115 0D 88 -3,-0.6 2,-0.7 69,-0.2 69,-0.1 -0.853 65.8-157.7 -94.1 113.8 -46.9 25.5 0.7 46 60 A F + 0 0 1 -2,-0.7 -35,-0.3 69,-0.7 67,-0.1 -0.825 20.1 173.0 -98.3 114.4 -46.7 22.2 -1.2 47 61 A Q + 0 0 37 -37,-1.1 61,-2.9 -2,-0.7 2,-0.3 0.596 69.8 20.8 -94.1 -15.3 -50.1 20.9 -2.5 48 62 A S E +BD 10 107A 0 -38,-1.7 -38,-2.9 59,-0.2 2,-0.3 -0.987 60.7 178.4-149.6 161.6 -48.7 18.1 -4.5 49 63 A A E -BD 9 106A 0 57,-2.1 57,-2.3 -2,-0.3 2,-0.4 -0.986 10.5-159.6-158.6 153.8 -45.6 15.9 -4.7 50 64 A I E -BD 8 105A 3 -42,-2.1 -42,-2.8 -2,-0.3 2,-0.4 -0.986 7.3-171.5-141.2 130.0 -44.2 12.9 -6.7 51 65 A W E +BD 7 104A 0 53,-2.4 53,-2.7 -2,-0.4 2,-0.3 -0.955 9.6 173.9-119.8 142.9 -41.4 10.6 -5.7 52 66 A S E +BD 6 103A 7 -46,-1.9 -46,-2.5 -2,-0.4 2,-0.3 -0.971 22.6 92.9-145.0 159.9 -39.8 8.0 -7.9 53 67 A G E - D 0 102A 2 49,-1.6 49,-2.5 -2,-0.3 2,-0.3 -0.976 62.8 -62.6 157.1-147.4 -36.9 5.5 -7.8 54 68 A F E -ED 138 101A 4 84,-2.4 84,-2.3 -2,-0.3 2,-0.5 -0.970 24.6-145.4-138.8 152.1 -36.3 1.9 -6.9 55 69 A I E -ED 137 100A 1 45,-2.5 45,-2.4 -2,-0.3 2,-0.5 -0.972 12.1-166.8-115.3 131.7 -36.5 -0.4 -3.9 56 70 A K E - D 0 99A 80 80,-2.0 2,-0.4 -2,-0.5 43,-0.2 -0.982 10.5-150.1-114.8 127.8 -34.1 -3.2 -3.3 57 71 A V - 0 0 3 41,-1.0 40,-2.0 -2,-0.5 41,-0.3 -0.762 9.7-161.6 -97.3 143.0 -34.9 -5.8 -0.7 58 72 A K S S+ 0 0 112 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.518 81.8 31.4 -98.6 -9.7 -32.2 -7.6 1.2 59 73 A K S S- 0 0 116 36,-0.0 -1,-0.3 2,-0.0 35,-0.1 -0.906 86.3-116.0-152.4 122.8 -34.4 -10.4 2.3 60 74 A S + 0 0 63 -2,-0.3 2,-0.3 -3,-0.1 35,-0.2 -0.313 56.9 129.6 -58.7 130.9 -37.4 -11.9 0.6 61 75 A D E -M 94 0E 24 33,-1.5 33,-2.4 31,-0.1 2,-0.6 -0.948 63.2 -80.5-165.1 176.1 -40.6 -11.4 2.6 62 76 A E E -M 93 0E 76 -2,-0.3 2,-0.4 31,-0.2 31,-0.2 -0.890 52.0-163.0 -94.1 119.9 -44.2 -10.2 2.6 63 77 A Y E -M 92 0E 17 29,-3.1 29,-2.8 -2,-0.6 2,-0.5 -0.866 17.7-161.5-113.7 137.3 -44.2 -6.4 2.8 64 78 A T E -N 123 0F 16 59,-2.4 59,-2.6 -2,-0.4 2,-0.3 -0.973 16.9-152.3-111.3 125.2 -46.9 -3.9 3.7 65 79 A F E +N 122 0F 7 -2,-0.5 23,-0.4 25,-0.5 2,-0.3 -0.711 20.5 164.9 -96.4 146.3 -46.2 -0.3 2.6 66 80 A A E -N 121 0F 8 55,-2.4 55,-4.3 -2,-0.3 2,-0.2 -0.985 17.1-158.4-152.6 158.3 -47.6 2.8 4.3 67 81 A T E -N 120 0F 11 -2,-0.3 3,-0.5 53,-0.3 53,-0.2 -0.733 36.9-107.5-125.4-179.7 -47.1 6.6 4.4 68 82 A S S S+ 0 0 60 51,-1.3 52,-0.1 1,-0.3 3,-0.1 0.445 119.4 40.2 -86.5 -6.4 -47.9 9.3 6.9 69 83 A A > + 0 0 18 50,-0.3 3,-0.9 1,-0.1 -1,-0.3 -0.522 65.0 154.0-139.7 68.2 -50.6 10.5 4.6 70 84 A D G > S+ 0 0 19 -3,-0.5 3,-1.5 1,-0.2 16,-0.4 0.883 73.6 59.7 -64.1 -39.7 -52.3 7.4 3.1 71 85 A N G 3 S+ 0 0 117 1,-0.3 -1,-0.2 14,-0.2 -2,-0.0 0.641 112.3 38.8 -64.2 -17.2 -55.5 9.3 2.5 72 86 A H G < S+ 0 0 79 -3,-0.9 35,-1.9 36,-0.0 2,-0.4 0.267 106.8 89.4-113.7 7.9 -53.7 11.7 0.2 73 87 A V E < -F 106 0A 0 -3,-1.5 12,-3.4 33,-0.2 2,-0.4 -0.840 45.5-175.1-119.4 139.9 -51.4 9.2 -1.4 74 88 A T E -FG 105 84A 5 31,-1.8 31,-2.9 -2,-0.4 2,-0.4 -0.996 20.0-171.7-124.8 130.4 -51.4 6.8 -4.4 75 89 A M E -FG 104 83A 0 8,-2.5 7,-3.0 -2,-0.4 8,-1.4 -0.977 7.7-163.2-128.3 133.1 -48.4 4.5 -4.6 76 90 A W E -FG 103 81A 14 27,-3.1 27,-2.0 -2,-0.4 2,-0.5 -0.919 5.3-166.6-114.0 138.2 -47.3 2.1 -7.3 77 91 A V E > S-FG 102 80A 2 3,-3.3 3,-1.5 -2,-0.4 25,-0.2 -0.966 83.8 -20.6-120.3 115.3 -44.8 -0.8 -7.2 78 92 A D T 3 S- 0 0 53 23,-2.3 -1,-0.2 -2,-0.5 24,-0.1 0.942 130.9 -48.0 50.1 52.1 -43.7 -2.1 -10.6 79 93 A D T 3 S+ 0 0 100 1,-0.2 2,-0.5 22,-0.2 -1,-0.3 0.440 117.4 120.7 71.8 2.1 -46.9 -0.5 -12.1 80 94 A Q E < -G 77 0A 101 -3,-1.5 -3,-3.3 77,-0.0 2,-0.3 -0.867 65.7-126.5-104.5 122.9 -49.0 -2.1 -9.4 81 95 A E E +G 76 0A 94 -2,-0.5 -5,-0.3 -5,-0.3 3,-0.1 -0.487 36.0 163.5 -63.7 121.3 -51.1 0.0 -7.0 82 96 A V E + 0 0 12 -7,-3.0 2,-0.3 1,-0.4 8,-0.2 0.558 69.9 29.5-115.5 -16.8 -50.2 -0.8 -3.4 83 97 A I E +G 75 0A 1 -8,-1.4 -8,-2.5 4,-0.1 -1,-0.4 -0.985 60.7 174.7-142.4 133.3 -51.8 2.3 -1.8 84 98 A N E S-G 74 0A 73 2,-0.6 -10,-0.2 -2,-0.3 -13,-0.1 -0.689 70.9 -54.1-145.0 88.6 -54.8 4.2 -3.0 85 99 A K S S+ 0 0 133 -12,-3.4 2,-0.3 -15,-0.3 -14,-0.2 0.679 120.9 68.0 54.4 22.6 -56.2 7.1 -0.9 86 100 A A S S- 0 0 41 -16,-0.4 -2,-0.6 -13,-0.3 2,-0.4 -0.971 93.9 -93.0-160.3 153.9 -56.5 4.7 2.1 87 101 A S - 0 0 93 -2,-0.3 2,-0.4 -4,-0.1 -21,-0.1 -0.600 45.6-157.4 -69.2 123.7 -54.3 2.7 4.5 88 102 A N - 0 0 40 -2,-0.4 -6,-0.0 -23,-0.4 -1,-0.0 -0.884 25.5-166.7-108.6 137.1 -53.9 -0.8 3.0 89 103 A S + 0 0 100 -2,-0.4 2,-0.1 -25,-0.1 -1,-0.1 0.300 50.5 134.2 -94.8 6.6 -52.9 -3.9 5.0 90 104 A N - 0 0 101 -8,-0.2 -25,-0.5 -25,-0.1 2,-0.4 -0.345 46.0-147.5 -63.1 129.9 -52.2 -5.5 1.6 91 105 A K - 0 0 89 -27,-0.1 2,-0.4 -2,-0.1 -27,-0.2 -0.855 8.7-161.6-105.7 133.7 -49.0 -7.5 1.5 92 106 A I E -M 63 0E 28 -29,-2.8 -29,-3.1 -2,-0.4 2,-0.4 -0.916 21.6-122.4-112.8 139.1 -46.7 -7.9 -1.5 93 107 A R E -M 62 0E 196 -2,-0.4 2,-0.4 -31,-0.2 -31,-0.2 -0.663 29.9-171.3 -76.4 125.5 -44.1 -10.5 -2.0 94 108 A L E -M 61 0E 4 -33,-2.4 -33,-1.5 -2,-0.4 2,-0.4 -0.975 11.6-142.5-120.8 136.4 -40.7 -9.0 -2.6 95 109 A E > - 0 0 115 -2,-0.4 3,-1.6 -35,-0.2 -38,-0.4 -0.836 23.9-106.2-106.1 132.4 -37.7 -11.1 -3.6 96 110 A K T 3 S+ 0 0 134 -2,-0.4 -38,-0.2 1,-0.2 3,-0.1 -0.138 101.5 17.1 -49.3 140.2 -34.1 -10.5 -2.4 97 111 A G T 3 S+ 0 0 68 -40,-2.0 2,-0.3 1,-0.2 -1,-0.2 0.527 99.3 113.9 73.7 5.7 -31.7 -9.0 -5.0 98 112 A R < - 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