==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-APR-10 3MHZ . COMPND 2 MOLECULE: PROTECTIVE ANTIGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR S.LOVELL,K.P.BATTAILE,D.S.WIMALASENA,B.E.JANOWIAK,M.MIYAGI,J . 673 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31250.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 421 62.6 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 . 195 29.0 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 . 65 9.7 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 . 57 8.5 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+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 0 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 . 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 . 7 5 6 6 5 6 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 0 119 0, 0.0 24,-0.1 0, 0.0 413,-0.1 0.000 360.0 360.0 360.0 -33.5 -25.7 10.2 0.3 2 16 A S + 0 0 41 412,-0.2 2,-0.2 172,-0.1 412,-0.1 0.302 360.0 88.4 -88.6 5.2 -26.3 11.2 -3.4 3 17 A Q + 0 0 24 410,-0.1 2,-0.3 411,-0.1 127,-0.1 -0.590 51.7 72.8-106.1 159.0 -28.6 8.2 -3.3 4 18 A G S S- 0 0 0 -2,-0.2 2,-0.3 19,-0.1 21,-0.2 -0.908 83.6 -29.1 140.2-161.8 -32.3 7.7 -2.4 5 19 A L E -A 24 0A 0 19,-1.4 19,-1.9 21,-0.3 2,-0.5 -0.637 57.3-125.5 -83.6 149.3 -35.7 8.6 -3.9 6 20 A L E -AB 23 49A 0 43,-2.7 43,-2.3 -2,-0.3 2,-0.4 -0.834 29.2-160.1 -97.4 127.2 -36.1 11.7 -6.2 7 21 A G E -AB 22 48A 0 15,-2.6 15,-2.2 -2,-0.5 2,-0.5 -0.917 16.0-164.3-114.0 137.2 -38.8 14.1 -5.0 8 22 A Y E -AB 21 47A 7 39,-2.9 39,-2.2 -2,-0.4 2,-0.5 -0.987 11.5-165.6-113.7 124.9 -40.7 16.8 -6.8 9 23 A Y E -AB 20 46A 0 11,-2.6 10,-3.4 -2,-0.5 11,-1.6 -0.962 7.9-163.9-116.6 119.9 -42.5 19.3 -4.5 10 24 A F E -AB 18 45A 2 35,-2.8 35,-1.4 -2,-0.5 34,-1.4 -0.828 25.5-148.1-110.2 143.3 -45.1 21.5 -6.2 11 25 A S S S+ 0 0 18 6,-2.2 2,-0.1 -2,-0.4 -1,-0.1 0.798 86.1 64.5 -74.0 -28.2 -46.8 24.7 -4.9 12 26 A D S > S- 0 0 32 5,-0.3 3,-0.6 31,-0.1 32,-0.2 -0.476 88.7-118.8 -92.4 168.9 -50.0 23.8 -6.9 13 27 A L T 3 S+ 0 0 43 1,-0.2 33,-0.1 -2,-0.1 -1,-0.1 0.646 103.5 54.6 -79.4 -19.0 -52.3 20.9 -6.3 14 28 A N T 3 S- 0 0 90 31,-0.1 -1,-0.2 85,-0.1 85,-0.1 -0.194 109.9-102.4-119.3 38.4 -51.8 19.3 -9.8 15 29 A F S < S+ 0 0 39 -3,-0.6 -2,-0.1 1,-0.1 84,-0.0 0.746 88.5 112.6 56.4 30.6 -48.1 18.8 -10.3 16 30 A Q + 0 0 145 1,-0.2 -1,-0.1 133,-0.1 144,-0.1 0.715 67.4 49.9-102.8 -27.8 -47.5 21.8 -12.6 17 31 A A S S- 0 0 31 -5,-0.1 -6,-2.2 143,-0.0 -5,-0.3 -0.720 70.0-165.9-120.3 79.7 -45.4 24.2 -10.6 18 32 A P E +A 10 0A 5 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.495 13.3 174.5 -71.9 128.6 -42.4 22.5 -9.1 19 33 A M E + 0 0 29 -10,-3.4 2,-0.4 1,-0.3 -9,-0.2 0.701 68.6 23.2-101.3 -32.2 -40.7 24.5 -6.4 20 34 A V E -A 9 0A 4 -11,-1.6 -11,-2.6 158,-0.1 2,-0.5 -0.996 52.7-174.1-142.1 131.5 -38.1 22.0 -5.2 21 35 A V E +AC 8 177A 2 156,-2.0 156,-2.6 -2,-0.4 2,-0.3 -0.998 35.6 133.5-116.7 121.2 -36.5 18.9 -6.9 22 36 A T E -A 7 0A 3 -15,-2.2 -15,-2.6 -2,-0.5 2,-0.2 -0.985 45.5-117.0-162.6 163.5 -34.3 17.0 -4.4 23 37 A S E -A 6 0A 8 152,-0.4 2,-0.4 -2,-0.3 -17,-0.2 -0.674 14.0-149.0-108.9 157.1 -33.5 13.5 -3.2 24 38 A S E -A 5 0A 4 -19,-1.9 -19,-1.4 -2,-0.2 5,-0.1 -0.995 7.1-151.6-122.1 134.4 -33.9 11.9 0.2 25 39 A T S S+ 0 0 58 -2,-0.4 104,-0.3 -21,-0.2 2,-0.2 0.795 81.3 29.3 -74.5 -30.1 -31.5 9.2 1.4 26 40 A T S S- 0 0 45 2,-0.4 -21,-0.3 -22,-0.1 99,-0.2 -0.523 100.8 -86.3-116.3-179.4 -34.1 7.6 3.7 27 41 A G S S+ 0 0 0 97,-3.0 85,-2.4 -2,-0.2 2,-1.2 0.543 99.9 102.2 -67.5 -6.9 -37.9 7.2 3.8 28 42 A D B +J 111 0B 60 96,-0.3 -2,-0.4 83,-0.2 83,-0.2 -0.716 47.1 172.2 -77.7 102.4 -38.0 10.5 5.5 29 43 A L + 0 0 0 81,-1.8 82,-0.2 -2,-1.2 -1,-0.2 0.169 27.4 135.6 -99.9 17.4 -39.0 12.6 2.5 30 44 A S - 0 0 15 80,-0.3 79,-0.2 77,-0.0 77,-0.0 -0.278 40.4-165.2 -68.4 148.0 -39.6 15.8 4.5 31 45 A I B -K 108 0C 0 77,-2.3 77,-2.4 -2,-0.0 2,-0.1 -0.935 21.1-150.3-124.9 104.0 -38.5 19.3 3.7 32 46 A P > - 0 0 58 0, 0.0 3,-2.0 0, 0.0 75,-0.2 -0.447 25.2-112.2 -74.7 155.0 -38.8 21.4 6.8 33 47 A S G > S+ 0 0 66 73,-0.4 3,-2.2 1,-0.3 74,-0.1 0.770 112.8 71.2 -55.1 -30.3 -39.5 25.1 6.4 34 48 A S G 3 S+ 0 0 106 1,-0.3 -1,-0.3 2,-0.2 73,-0.0 0.736 94.3 55.0 -61.2 -23.3 -36.0 26.0 7.7 35 49 A E G < 0 0 35 -3,-2.0 -1,-0.3 136,-0.1 -2,-0.2 0.409 360.0 360.0 -86.4 3.1 -34.5 24.6 4.4 36 50 A L < 0 0 63 -3,-2.2 -2,-0.2 -4,-0.2 -3,-0.1 0.738 360.0 360.0-119.7 360.0 -36.8 27.1 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 0 112 0, 0.0 3,-0.9 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 -48.2 -42.2 32.3 1.0 39 56 A E T 3 + 0 0 86 1,-0.2 3,-0.4 2,-0.1 0, 0.0 0.735 360.0 51.0 -68.3 -23.0 -45.8 32.5 -0.3 40 57 A N T 3 S+ 0 0 90 1,-0.2 -1,-0.2 -21,-0.0 -28,-0.0 0.135 78.7 93.1-104.3 19.9 -44.6 29.3 -2.3 41 58 A Q < + 0 0 37 -3,-0.9 66,-3.4 2,-0.1 2,-0.5 0.385 65.7 96.9 -82.7 -0.8 -43.2 27.4 0.7 42 59 A Y B -l 107 0D 92 -3,-0.4 2,-0.6 64,-0.2 64,-0.1 -0.830 66.0-157.2 -89.0 121.6 -46.7 25.8 0.8 43 60 A F + 0 0 3 64,-0.6 -32,-0.3 -2,-0.5 62,-0.1 -0.923 21.0 172.6-110.3 117.1 -46.7 22.4 -1.0 44 61 A Q + 0 0 38 -34,-1.4 56,-2.8 -2,-0.6 2,-0.3 0.570 69.1 18.2 -99.7 -13.8 -50.0 21.1 -2.3 45 62 A S E +BD 10 99A 0 -35,-1.4 -35,-2.8 54,-0.2 2,-0.3 -0.989 58.9 179.9-152.7 163.3 -48.6 18.2 -4.2 46 63 A A E -BD 9 98A 0 52,-2.3 52,-2.4 -2,-0.3 2,-0.4 -0.979 10.8-158.8-157.5 150.7 -45.5 16.0 -4.6 47 64 A I E -BD 8 97A 6 -39,-2.2 -39,-2.9 -2,-0.3 2,-0.4 -0.997 7.9-167.9-132.8 133.1 -44.2 13.0 -6.6 48 65 A W E -BD 7 96A 0 48,-2.2 48,-2.4 -2,-0.4 2,-0.3 -0.968 9.2-177.7-120.0 143.6 -41.4 10.7 -5.5 49 66 A S E +BD 6 95A 31 -43,-2.3 -43,-2.7 -2,-0.4 2,-0.3 -0.960 25.8 88.0-138.3 147.2 -39.7 8.2 -7.9 50 67 A G E - D 0 94A 2 44,-1.9 44,-2.6 -2,-0.3 2,-0.3 -0.982 60.9 -73.2 163.9-148.8 -37.0 5.5 -7.6 51 68 A F E -ED 130 93A 4 79,-2.3 79,-2.4 -2,-0.3 2,-0.4 -0.948 23.7-144.7-136.1 158.4 -36.5 1.9 -6.8 52 69 A I E -ED 129 92A 0 40,-2.3 40,-2.6 -2,-0.3 2,-0.4 -0.966 12.8-173.0-120.0 143.3 -36.5 -0.3 -3.7 53 70 A K E D 0 91A 47 75,-1.9 38,-0.1 -2,-0.4 35,-0.1 -0.997 360.0 360.0-129.2 136.2 -34.2 -3.3 -3.1 54 71 A V 0 0 41 36,-0.6 34,-0.2 33,-0.5 -1,-0.1 0.632 360.0 360.0-109.1 360.0 -34.5 -5.7 -0.1 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 79 0, 0.0 2,-0.3 0, 0.0 31,-0.2 0.000 360.0 360.0 360.0 101.6 -37.2 -11.7 1.2 57 75 A D E -M 86 0E 33 29,-2.0 29,-2.9 27,-0.1 2,-0.5 -0.954 360.0 -81.9-164.8 173.4 -40.5 -11.1 3.0 58 76 A E E -M 85 0E 99 -2,-0.3 2,-0.3 27,-0.2 27,-0.2 -0.857 50.7-167.0 -90.9 131.1 -44.1 -9.8 2.9 59 77 A Y E -M 84 0E 29 25,-2.8 25,-3.1 -2,-0.5 2,-0.5 -0.904 19.5-151.0-124.6 149.1 -44.1 -6.1 3.5 60 78 A T E -N 115 0F 62 55,-2.1 55,-1.8 -2,-0.3 2,-0.2 -0.975 17.9-152.2-119.2 116.3 -46.8 -3.5 4.3 61 79 A F E +N 114 0F 10 -2,-0.5 2,-0.3 21,-0.3 53,-0.2 -0.572 21.8 163.9 -84.1 145.6 -46.1 0.0 3.0 62 80 A A E -N 113 0F 12 51,-2.0 51,-3.4 -2,-0.2 2,-0.2 -0.973 17.3-158.1-154.2 155.4 -47.6 3.1 4.7 63 81 A T E > -N 112 0F 11 -2,-0.3 3,-0.6 49,-0.2 49,-0.2 -0.709 37.2-104.1-121.6 177.7 -47.0 6.8 4.7 64 82 A S T 3 S+ 0 0 62 47,-1.6 48,-0.1 -2,-0.2 3,-0.1 0.448 119.2 35.2 -81.5 2.6 -47.7 9.6 7.1 65 83 A A T > + 0 0 21 46,-0.2 3,-2.6 1,-0.1 -1,-0.2 -0.268 64.2 157.4-149.0 56.7 -50.6 10.8 5.0 66 84 A D G X S+ 0 0 59 -3,-0.6 3,-1.3 1,-0.3 -2,-0.1 0.806 73.4 64.6 -57.7 -30.7 -52.3 7.7 3.4 67 85 A N G 3 S+ 0 0 156 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.619 111.0 37.4 -63.0 -15.1 -55.5 9.6 2.9 68 86 A X G < S+ 0 0 90 -3,-2.6 31,-1.8 32,-0.0 2,-0.4 0.147 106.3 88.0-119.7 15.7 -53.7 11.9 0.4 69 87 A V E < -F 98 0A 4 -3,-1.3 2,-0.4 29,-0.2 29,-0.2 -0.919 45.3-172.1-131.1 138.8 -51.4 9.3 -1.2 70 88 A T E -F 97 0A 16 27,-2.0 27,-2.8 -2,-0.4 2,-0.4 -0.995 20.2-174.1-120.3 130.2 -51.4 6.9 -4.1 71 89 A M E -FG 96 79A 1 8,-2.1 7,-3.3 -2,-0.4 8,-1.5 -0.996 6.7-165.0-128.0 134.2 -48.3 4.6 -4.2 72 90 A W E -FG 95 77A 44 23,-2.8 23,-1.9 -2,-0.4 2,-0.5 -0.950 10.7-163.2-115.1 135.1 -47.3 2.0 -6.8 73 91 A V E > S-FG 94 76A 2 3,-2.7 3,-1.6 -2,-0.4 21,-0.2 -0.986 88.6 -23.8-108.0 117.6 -44.7 -0.8 -6.6 74 92 A D T 3 S- 0 0 56 19,-2.4 -1,-0.2 -2,-0.5 20,-0.1 0.939 128.0 -47.9 39.2 65.8 -44.0 -1.8 -10.3 75 93 A D T 3 S+ 0 0 144 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.620 114.8 117.9 56.1 11.5 -47.4 -0.4 -11.6 76 94 A Q E < -G 73 0A 108 -3,-1.6 -3,-2.7 0, 0.0 2,-0.4 -0.965 69.1-125.9-104.8 122.7 -49.3 -2.2 -8.8 77 95 A E E +G 72 0A 94 -2,-0.5 -5,-0.3 -5,-0.2 3,-0.1 -0.511 35.1 169.5 -66.1 119.4 -51.2 0.2 -6.5 78 96 A V E + 0 0 14 -7,-3.3 2,-0.3 -2,-0.4 -6,-0.2 0.658 68.5 28.9-107.5 -24.0 -50.1 -0.6 -2.9 79 97 A I E G 71 0A 17 -8,-1.5 -8,-2.1 1,-0.1 -1,-0.3 -0.998 360.0 360.0-136.1 137.0 -51.7 2.5 -1.3 80 98 A N 0 0 133 -2,-0.3 -11,-0.2 -10,-0.2 -1,-0.1 0.065 360.0 360.0-168.5 360.0 -54.8 4.5 -2.3 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 0 103 0, 0.0 2,-0.5 0, 0.0 -21,-0.3 0.000 360.0 360.0 360.0 102.2 -52.2 -5.1 1.5 83 105 A K - 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