==== 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 3Q8B . 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. . 674 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31318.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 434 64.4 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 . 194 28.8 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 . 70 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 9.1 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 1 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 . 7 5 7 4 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 . 4 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 0 130 0, 0.0 24,-0.1 0, 0.0 413,-0.1 0.000 360.0 360.0 360.0 -48.6 -25.3 10.3 0.3 2 16 A S + 0 0 34 412,-0.2 2,-0.2 411,-0.1 412,-0.1 0.171 360.0 97.2 -94.5 14.1 -26.5 11.3 -3.1 3 17 A Q + 0 0 25 410,-0.1 2,-0.3 128,-0.1 128,-0.2 -0.569 45.3 70.5-104.0 164.0 -28.9 8.3 -3.1 4 18 A G S S- 0 0 0 -2,-0.2 2,-0.3 126,-0.1 48,-0.3 -0.958 83.3 -25.3 135.3-153.6 -32.6 7.7 -2.3 5 19 A L E -A 24 0A 0 19,-1.6 19,-1.5 -2,-0.3 2,-0.5 -0.778 55.3-125.2 -96.9 148.7 -35.9 8.7 -3.9 6 20 A L E -AB 23 50A 4 44,-2.7 44,-1.9 -2,-0.3 2,-0.4 -0.760 28.8-160.9 -92.2 129.6 -36.4 11.7 -6.3 7 21 A G E -AB 22 49A 0 15,-3.2 15,-2.0 -2,-0.5 2,-0.5 -0.915 18.1-167.8-121.3 137.9 -39.1 14.2 -5.3 8 22 A Y E -AB 21 48A 17 40,-2.6 40,-2.4 -2,-0.4 2,-0.5 -0.990 12.5-167.6-115.3 122.2 -41.1 16.8 -7.2 9 23 A Y E -AB 20 47A 0 11,-2.6 10,-3.3 -2,-0.5 11,-1.6 -0.966 7.2-166.5-116.9 121.5 -43.1 19.2 -4.9 10 24 A F E -AB 18 46A 1 36,-2.7 36,-1.4 -2,-0.5 35,-1.0 -0.820 24.6-150.4-113.0 146.1 -45.6 21.4 -6.6 11 25 A S S S+ 0 0 16 6,-1.9 34,-0.2 -2,-0.3 -1,-0.1 0.831 84.5 67.5 -82.7 -31.6 -47.5 24.5 -5.3 12 26 A D S > S- 0 0 32 5,-0.4 3,-0.7 32,-0.1 33,-0.2 -0.397 92.0-116.0 -84.3 168.0 -50.5 23.8 -7.6 13 27 A L T 3 S+ 0 0 43 1,-0.2 34,-0.1 -2,-0.1 -1,-0.1 0.640 103.2 53.1 -80.0 -14.0 -52.8 20.8 -7.1 14 28 A N T 3 S- 0 0 83 32,-0.1 -1,-0.2 86,-0.0 32,-0.1 0.039 110.3 -99.1-122.0 28.3 -51.9 19.1 -10.5 15 29 A F S < S+ 0 0 48 -3,-0.7 -2,-0.1 2,-0.1 -6,-0.0 0.817 89.8 115.3 68.6 31.8 -48.2 18.6 -10.9 16 30 A Q + 0 0 136 1,-0.2 142,-0.1 142,-0.0 -1,-0.1 0.763 67.8 41.6-104.3 -33.0 -47.9 21.7 -13.0 17 31 A A S S- 0 0 34 -5,-0.1 -6,-1.9 141,-0.0 -5,-0.4 -0.723 73.1-160.9-126.1 80.1 -45.8 24.2 -11.1 18 32 A P E +A 10 0A 5 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.386 14.5 176.8 -71.1 141.0 -42.8 22.5 -9.3 19 33 A M E + 0 0 22 -10,-3.3 2,-0.4 1,-0.4 -9,-0.2 0.693 68.3 19.4-110.8 -35.5 -41.3 24.5 -6.5 20 34 A V E -A 9 0A 2 -11,-1.6 -11,-2.6 156,-0.2 2,-0.4 -1.000 53.4-171.8-140.4 140.5 -38.6 22.1 -5.3 21 35 A V E +AC 8 175A 2 154,-1.9 154,-2.4 -2,-0.4 2,-0.3 -0.999 32.8 137.3-124.2 127.9 -36.9 19.0 -6.8 22 36 A T E -A 7 0A 4 -15,-2.0 -15,-3.2 -2,-0.4 2,-0.3 -0.982 43.5-120.1-163.1 165.7 -34.8 17.1 -4.4 23 37 A S E -A 6 0A 8 150,-0.4 2,-0.4 -2,-0.3 -17,-0.2 -0.831 16.5-155.6-110.8 152.6 -33.7 13.6 -3.2 24 38 A S E -A 5 0A 7 -19,-1.5 -19,-1.6 -2,-0.3 5,-0.1 -0.997 14.1-142.7-127.7 138.0 -34.0 12.1 0.3 25 39 A T S S+ 0 0 62 -2,-0.4 105,-0.3 -21,-0.2 2,-0.2 0.878 82.0 26.4 -67.4 -36.1 -31.8 9.2 1.5 26 40 A T S S- 0 0 38 2,-0.4 -21,-0.3 -22,-0.1 100,-0.2 -0.592 102.1 -79.3-120.4-178.6 -34.6 7.5 3.5 27 41 A G S S+ 0 0 0 98,-3.2 86,-1.6 -2,-0.2 2,-1.2 0.597 99.2 104.0 -57.9 -11.9 -38.3 7.0 3.5 28 42 A D B +J 112 0B 61 97,-0.3 -2,-0.4 84,-0.2 84,-0.2 -0.657 42.7 169.3 -73.7 100.0 -38.4 10.4 5.2 29 43 A L + 0 0 0 82,-2.0 83,-0.2 -2,-1.2 -1,-0.2 -0.028 31.9 131.9-101.4 25.1 -39.6 12.5 2.2 30 44 A S - 0 0 17 81,-0.1 80,-0.2 80,-0.1 78,-0.0 -0.436 39.2-169.6 -78.4 151.5 -40.2 15.5 4.4 31 45 A I E -K 109 0C 0 78,-2.8 78,-2.3 -2,-0.1 2,-0.1 -0.900 17.7-148.1-133.2 109.1 -39.0 19.1 3.8 32 46 A P E > -K 108 0C 65 0, 0.0 3,-2.3 0, 0.0 4,-0.3 -0.496 24.8-114.6 -76.1 153.1 -39.5 21.3 6.8 33 47 A S G > S+ 0 0 62 74,-0.5 3,-1.7 1,-0.3 75,-0.1 0.753 111.6 74.8 -51.9 -31.1 -40.3 25.1 6.2 34 48 A S G 3 S+ 0 0 102 1,-0.3 -1,-0.3 2,-0.2 74,-0.0 0.763 95.4 50.5 -53.9 -25.7 -37.0 25.9 7.8 35 49 A E G < 0 0 61 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.524 360.0 360.0 -93.1 -8.2 -35.3 24.7 4.5 36 50 A L < 0 0 39 -3,-1.7 -2,-0.2 -4,-0.3 -1,-0.2 0.621 360.0 360.0 -86.8 360.0 -37.6 26.8 2.3 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 54 A P 0 0 43 0, 0.0 141,-0.0 0, 0.0 -19,-0.0 0.000 360.0 360.0 360.0 166.5 -40.4 31.1 -1.7 39 55 A S > + 0 0 85 4,-0.0 3,-1.4 68,-0.0 -3,-0.0 0.208 360.0 32.7-152.2 -65.9 -42.9 32.0 1.0 40 56 A E T 3 S+ 0 0 90 1,-0.2 3,-0.4 2,-0.1 0, 0.0 0.631 122.7 57.3 -70.2 -13.3 -46.5 32.2 -0.2 41 57 A N T 3 S+ 0 0 73 1,-0.2 -1,-0.2 -22,-0.0 -22,-0.0 0.212 77.1 92.0-101.9 12.6 -45.3 29.5 -2.5 42 58 A Q < + 0 0 19 -3,-1.4 66,-2.8 1,-0.1 2,-0.9 0.325 63.1 98.4 -84.7 7.4 -44.2 27.2 0.4 43 59 A Y - 0 0 85 -3,-0.4 2,-0.6 64,-0.2 64,-0.1 -0.832 60.9-163.6-100.6 104.6 -47.6 25.6 0.2 44 60 A F + 0 0 1 -2,-0.9 -33,-0.3 64,-0.4 -32,-0.1 -0.781 15.6 177.9 -91.5 119.9 -47.3 22.4 -1.8 45 61 A Q + 0 0 52 -35,-1.0 56,-1.6 -2,-0.6 2,-0.3 0.373 69.2 18.4 -99.0 -0.8 -50.6 20.9 -3.0 46 62 A S E -BD 10 100A 0 -36,-1.4 -36,-2.7 54,-0.2 2,-0.3 -0.984 60.6-178.8-162.5 162.8 -49.1 18.0 -4.8 47 63 A A E -BD 9 99A 0 52,-1.9 52,-2.5 -2,-0.3 2,-0.4 -0.985 11.5-154.2-162.8 154.9 -46.0 15.9 -5.1 48 64 A I E -BD 8 98A 31 -40,-2.4 -40,-2.6 -2,-0.3 2,-0.4 -0.994 7.9-168.0-139.0 130.3 -44.4 13.0 -7.0 49 65 A W E -BD 7 97A 0 48,-2.5 48,-2.5 -2,-0.4 2,-0.3 -0.927 9.3-179.8-120.4 149.8 -41.7 10.6 -5.9 50 66 A S E +BD 6 96A 40 -44,-1.9 -44,-2.7 -2,-0.4 2,-0.3 -0.991 24.4 89.8-150.9 143.5 -39.9 8.2 -8.1 51 67 A G E - D 0 95A 2 44,-1.6 44,-2.7 -2,-0.3 2,-0.3 -0.980 59.1 -77.2 164.1-156.0 -37.1 5.6 -7.7 52 68 A F E -ED 131 94A 3 79,-2.8 79,-2.2 -2,-0.3 2,-0.4 -0.905 24.2-144.3-135.9 164.7 -36.5 1.9 -7.0 53 69 A I E -ED 130 93A 1 40,-1.9 40,-2.5 -2,-0.3 2,-0.3 -1.000 12.2-167.2-134.3 133.4 -36.5 -0.3 -3.9 54 70 A K E D 0 92A 46 75,-1.7 38,-0.2 -2,-0.4 35,-0.1 -0.900 360.0 360.0-116.0 151.0 -34.2 -3.2 -3.2 55 71 A V 0 0 38 36,-0.7 34,-0.3 33,-0.4 -1,-0.1 0.610 360.0 360.0-125.9 360.0 -34.4 -5.9 -0.5 56 ! 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 57 74 A S 0 0 64 0, 0.0 2,-0.2 0, 0.0 31,-0.2 0.000 360.0 360.0 360.0 107.9 -36.8 -11.0 1.1 58 75 A D E -L 87 0D 41 29,-1.1 29,-2.1 27,-0.1 2,-0.5 -0.818 360.0 -62.9-160.4-173.9 -40.3 -11.1 2.7 59 76 A E E -L 86 0D 74 -2,-0.2 2,-0.4 27,-0.2 27,-0.2 -0.899 56.5-170.4 -90.7 133.1 -44.0 -10.1 2.7 60 77 A Y E -L 85 0D 23 25,-2.1 25,-1.7 -2,-0.5 2,-0.5 -0.983 18.4-159.5-131.8 136.5 -44.2 -6.3 2.9 61 78 A T E -M 116 0E 49 55,-2.2 55,-2.0 -2,-0.4 2,-0.4 -0.963 17.8-141.7-112.4 135.0 -47.0 -3.9 3.4 62 79 A F E +M 115 0E 7 21,-0.5 2,-0.3 -2,-0.5 53,-0.2 -0.723 25.1 165.4 -97.0 141.2 -46.7 -0.2 2.4 63 80 A A E -M 114 0E 14 51,-2.0 51,-3.2 -2,-0.4 2,-0.3 -0.979 14.6-162.1-145.4 151.7 -48.0 2.7 4.3 64 81 A T E > -M 113 0E 11 -2,-0.3 3,-0.7 49,-0.2 49,-0.2 -0.802 39.9-102.8-123.7 171.1 -47.3 6.4 4.1 65 82 A S T 3 S+ 0 0 50 47,-1.8 48,-0.1 -2,-0.3 45,-0.0 0.390 119.7 32.7 -74.1 7.1 -48.0 9.2 6.6 66 83 A A T >> + 0 0 22 46,-0.3 3,-2.2 1,-0.0 4,-0.8 -0.107 63.6 164.3-157.6 53.9 -51.1 10.2 4.5 67 84 A D T <4 S+ 0 0 62 -3,-0.7 -2,-0.1 1,-0.3 -1,-0.0 0.611 72.5 66.1 -54.7 -17.0 -52.7 7.2 2.7 68 85 A N T 34 S+ 0 0 156 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.764 109.4 34.5 -79.5 -23.7 -55.9 9.1 1.9 69 86 A H T <4 S+ 0 0 72 -3,-2.2 31,-0.8 32,-0.0 2,-0.3 0.474 106.3 94.6-101.4 -7.1 -54.2 11.5 -0.5 70 87 A V E < -F 99 0A 2 -4,-0.8 2,-0.4 29,-0.2 29,-0.2 -0.642 45.0-176.5 -98.2 139.5 -51.7 9.0 -1.8 71 88 A T E -F 98 0A 25 27,-2.2 27,-3.0 -2,-0.3 2,-0.4 -0.992 19.8-175.1-118.9 129.9 -51.6 6.7 -4.8 72 89 A M E -FG 97 80A 0 8,-2.0 7,-2.6 -2,-0.4 8,-1.2 -0.983 9.7-162.7-129.4 135.3 -48.5 4.5 -4.9 73 90 A W E -FG 96 78A 53 23,-2.8 23,-2.1 -2,-0.4 2,-0.4 -0.941 5.9-167.3-113.4 134.4 -47.3 1.9 -7.5 74 91 A V E > S-FG 95 77A 3 3,-2.1 3,-2.8 -2,-0.4 21,-0.2 -0.984 86.5 -19.0-111.5 134.3 -44.8 -0.8 -7.1 75 92 A D T 3 S- 0 0 60 19,-2.1 -1,-0.1 -2,-0.4 20,-0.1 0.824 128.1 -56.7 30.2 46.6 -43.7 -2.3 -10.5 76 93 A D T 3 S+ 0 0 125 18,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.317 111.9 118.0 77.3 -7.8 -46.9 -0.7 -12.0 77 94 A Q E < S-G 74 0A 105 -3,-2.8 -3,-2.1 1,-0.0 2,-0.3 -0.823 70.4-119.3 -86.7 125.9 -49.3 -2.5 -9.6 78 95 A E E +G 73 0A 91 -2,-0.5 -5,-0.2 -5,-0.2 3,-0.1 -0.487 39.3 166.5 -62.4 122.2 -51.4 -0.1 -7.4 79 96 A V E + 0 0 14 -7,-2.6 2,-0.3 -2,-0.3 -17,-0.2 0.416 68.2 34.3-115.2 -5.5 -50.6 -0.9 -3.7 80 97 A I E G 72 0A 13 -8,-1.2 -8,-2.0 -17,-0.0 -1,-0.3 -0.926 360.0 360.0-152.3 127.3 -52.1 2.3 -2.3 81 98 A N 0 0 135 -2,-0.3 -11,-0.1 -10,-0.2 -2,-0.0 -0.128 360.0 360.0-162.7 360.0 -55.2 4.4 -3.3 82 ! 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 83 104 A N 0 0 100 0, 0.0 -21,-0.5 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 89.9 -52.5 -5.0 1.4 84 105 A K - 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