==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 12-SEP-12 4H2A . COMPND 2 MOLECULE: PROTECTIVE ANTIGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR P.J.BAKER,F.J.SORRELL . 704 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34170.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 435 61.8 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 . 193 27.4 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 . 1 0.1 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 . 63 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 8.7 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 3 1 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 . 9 6 5 5 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 . 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 11 A E > 0 0 201 0, 0.0 4,-1.5 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -25.5 53.5 84.4 -2.6 2 12 A S H > + 0 0 78 2,-0.2 4,-0.7 1,-0.1 0, 0.0 0.910 360.0 48.3 -77.1 -45.7 53.0 82.0 0.4 3 13 A E H >4 S+ 0 0 87 1,-0.2 3,-0.8 2,-0.2 -1,-0.1 0.907 114.2 46.7 -56.8 -47.2 52.0 84.8 2.7 4 14 A S H >4 S+ 0 0 86 1,-0.2 3,-2.0 2,-0.2 -1,-0.2 0.903 105.0 60.0 -64.0 -42.8 49.5 86.2 0.2 5 15 A S H 3< S+ 0 0 68 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.684 104.5 51.6 -59.8 -20.9 48.1 82.7 -0.5 6 16 A S T << S+ 0 0 33 -3,-0.8 -1,-0.3 -4,-0.7 2,-0.2 0.283 95.0 86.5-106.2 11.5 47.1 82.4 3.1 7 17 A Q < + 0 0 25 -3,-2.0 2,-0.3 430,-0.1 135,-0.1 -0.635 57.5 69.0-103.3 162.1 45.2 85.8 3.4 8 18 A G S S- 0 0 0 -2,-0.2 21,-0.2 19,-0.1 2,-0.2 -0.805 87.2 -23.5 129.1-165.9 41.6 86.5 2.6 9 19 A L E -A 28 0A 0 19,-1.4 19,-2.0 -2,-0.3 2,-0.5 -0.514 58.5-127.9 -77.1 150.1 38.2 85.6 4.1 10 20 A L E -AB 27 56A 0 46,-2.8 46,-2.1 17,-0.2 2,-0.4 -0.867 28.1-162.6-100.1 128.1 37.8 82.5 6.2 11 21 A G E -AB 26 55A 0 15,-2.6 15,-2.0 -2,-0.5 2,-0.5 -0.873 18.4-162.2-120.2 146.2 35.0 80.1 5.3 12 22 A Y E -AB 25 54A 13 42,-2.7 42,-1.9 -2,-0.4 2,-0.5 -0.993 12.9-163.7-121.3 122.0 33.2 77.2 6.9 13 23 A Y E -AB 24 53A 0 11,-2.6 10,-3.3 -2,-0.5 11,-1.5 -0.950 9.9-162.7-116.2 120.9 31.3 74.8 4.5 14 24 A F E -AB 22 52A 0 38,-3.1 38,-1.5 -2,-0.5 37,-0.9 -0.813 25.8-151.8-112.7 143.4 28.7 72.6 6.1 15 25 A S S S+ 0 0 18 6,-2.1 36,-0.2 -2,-0.3 -1,-0.1 0.811 85.4 64.5 -76.2 -32.7 26.9 69.4 4.9 16 26 A D S > S- 0 0 32 5,-0.4 3,-0.5 34,-0.1 35,-0.2 -0.394 88.8-118.5 -87.3 169.5 23.9 70.3 7.0 17 27 A L T 3 S+ 0 0 44 1,-0.2 36,-0.1 -2,-0.1 -1,-0.1 0.694 103.5 53.1 -77.5 -23.0 21.5 73.2 6.6 18 28 A N T 3 S- 0 0 92 34,-0.1 -1,-0.2 93,-0.1 93,-0.1 -0.128 111.1-101.4-118.0 37.2 22.1 74.8 10.1 19 29 A F S < S+ 0 0 29 -3,-0.5 -2,-0.1 1,-0.1 92,-0.0 0.764 88.6 116.2 60.2 30.6 25.9 75.2 10.4 20 30 A Q + 0 0 142 1,-0.2 -1,-0.1 145,-0.1 156,-0.1 0.737 66.0 49.1 -98.6 -29.5 26.3 72.1 12.6 21 31 A A S S- 0 0 32 -5,-0.0 -6,-2.1 155,-0.0 -5,-0.4 -0.729 70.2-163.8-123.4 79.4 28.5 69.8 10.5 22 32 A P E +A 14 0A 8 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.454 15.1 171.8 -68.5 125.7 31.6 71.5 9.1 23 33 A M E + 0 0 18 -10,-3.3 2,-0.4 1,-0.3 -9,-0.2 0.719 68.5 22.3 -99.5 -34.1 33.2 69.6 6.2 24 34 A V E -A 13 0A 0 -11,-1.5 -11,-2.6 170,-0.1 2,-0.5 -0.993 53.5-174.0-140.6 131.0 35.8 72.2 5.1 25 35 A V E +AC 12 193A 2 168,-2.2 168,-2.3 -2,-0.4 2,-0.3 -0.995 34.8 132.6-118.0 120.7 37.4 75.2 6.8 26 36 A T E -A 11 0A 4 -15,-2.0 -15,-2.6 -2,-0.5 2,-0.2 -0.984 46.1-116.0-164.1 156.7 39.6 77.2 4.4 27 37 A S E -A 10 0A 15 164,-0.3 2,-0.4 -2,-0.3 -17,-0.2 -0.610 15.6-149.8 -98.6 159.3 40.3 80.7 3.3 28 38 A S E -A 9 0A 4 -19,-2.0 -19,-1.4 -2,-0.2 5,-0.1 -0.999 10.0-148.2-127.2 132.8 39.9 82.3 -0.1 29 39 A T S S+ 0 0 54 -2,-0.4 112,-0.3 -21,-0.2 2,-0.2 0.800 83.0 28.0 -71.2 -29.2 42.2 85.1 -1.4 30 40 A T S S- 0 0 43 2,-0.4 -21,-0.2 -22,-0.1 107,-0.2 -0.599 99.3 -85.9-120.9-176.1 39.3 86.8 -3.4 31 41 A G S S+ 0 0 0 105,-2.8 93,-2.6 -2,-0.2 2,-1.1 0.489 98.4 102.0 -70.9 -3.7 35.5 87.1 -3.4 32 42 A D B +J 123 0B 65 104,-0.3 -2,-0.4 91,-0.2 91,-0.2 -0.771 46.6 171.9 -79.5 100.7 35.4 83.8 -5.3 33 43 A L + 0 0 0 89,-2.0 90,-0.2 -2,-1.1 -1,-0.1 0.140 27.8 136.3 -99.7 16.0 34.5 81.7 -2.3 34 44 A S - 0 0 15 88,-0.4 87,-0.2 85,-0.0 -2,-0.1 -0.271 36.7-170.6 -70.2 149.4 33.9 78.6 -4.4 35 45 A I B -K 120 0C 0 85,-2.3 85,-2.5 -2,-0.0 2,-0.1 -0.909 18.5-149.3-133.6 105.7 35.0 75.0 -3.7 36 46 A P > - 0 0 59 0, 0.0 3,-2.3 0, 0.0 83,-0.2 -0.459 24.6-116.1 -72.1 151.7 34.5 72.7 -6.7 37 47 A S G > S+ 0 0 60 81,-0.5 3,-1.8 1,-0.3 82,-0.1 0.764 111.3 74.1 -59.2 -24.7 33.7 69.0 -6.1 38 48 A S G 3 S+ 0 0 83 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.759 95.4 50.2 -56.1 -28.4 37.0 68.3 -7.9 39 49 A E G < S+ 0 0 21 -3,-2.3 3,-0.3 1,-0.2 -1,-0.3 0.359 93.7 80.3 -92.5 4.2 38.8 69.5 -4.7 40 50 A L X + 0 0 1 -3,-1.8 3,-2.2 -4,-0.2 -1,-0.2 0.026 42.8 124.5-105.0 30.9 36.7 67.3 -2.3 41 51 A E T 3 S+ 0 0 100 -3,-0.3 -1,-0.2 1,-0.3 4,-0.1 0.720 75.4 57.1 -63.4 -19.7 38.3 63.8 -2.6 42 52 A N T 3 S+ 0 0 16 -3,-0.3 -1,-0.3 2,-0.1 159,-0.1 0.349 96.5 77.9 -92.0 6.5 38.9 63.7 1.2 43 53 A I S < S- 0 0 6 -3,-2.2 5,-0.1 157,-0.1 -3,-0.0 -0.958 92.0-108.1-116.7 131.1 35.1 64.2 1.8 44 54 A P >> - 0 0 26 0, 0.0 3,-1.5 0, 0.0 4,-0.6 -0.322 30.9-119.0 -54.3 140.6 32.5 61.4 1.5 45 55 A S G >4 S+ 0 0 70 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.869 114.7 56.8 -49.9 -46.3 30.4 61.9 -1.7 46 56 A E G >4 S+ 0 0 155 1,-0.3 3,-0.6 2,-0.2 -1,-0.3 0.809 109.0 46.9 -52.4 -35.7 27.3 62.2 0.5 47 57 A N G <4 S+ 0 0 39 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.442 87.6 85.5 -93.9 1.2 28.9 65.0 2.4 48 58 A Q G << + 0 0 18 -3,-1.5 71,-3.2 -4,-0.6 2,-0.7 0.559 68.8 93.7 -76.5 -6.6 30.0 66.9 -0.7 49 59 A Y B < -l 119 0D 86 -3,-0.6 2,-0.7 -4,-0.3 69,-0.1 -0.794 68.8-156.1 -86.5 116.4 26.6 68.5 -0.8 50 60 A F + 0 0 1 -2,-0.7 -35,-0.3 69,-0.6 -34,-0.1 -0.834 21.5 173.6-100.8 108.6 26.9 71.8 1.1 51 61 A Q + 0 0 42 -37,-0.9 61,-2.4 -2,-0.7 2,-0.3 0.563 68.9 18.6 -91.1 -8.2 23.6 73.1 2.5 52 62 A S E +BD 14 111A 0 -38,-1.5 -38,-3.1 59,-0.2 2,-0.3 -0.990 57.2 179.4-157.9 162.0 25.2 76.0 4.4 53 63 A A E -BD 13 110A 0 57,-1.8 57,-2.2 -2,-0.3 2,-0.3 -0.971 9.4-160.5-157.3 149.5 28.3 78.2 4.7 54 64 A I E -BD 12 109A 1 -42,-1.9 -42,-2.7 -2,-0.3 2,-0.3 -0.988 8.8-168.1-134.0 137.4 29.6 81.1 6.8 55 65 A W E +BD 11 108A 0 53,-2.3 53,-2.2 -2,-0.3 2,-0.3 -0.943 8.7 180.0-122.6 147.4 32.4 83.4 5.8 56 66 A S E +BD 10 107A 15 -46,-2.1 -46,-2.8 -2,-0.3 2,-0.3 -0.993 24.2 88.0-148.0 150.9 34.2 85.9 8.1 57 67 A G E - D 0 106A 3 49,-1.6 49,-2.5 -2,-0.3 2,-0.3 -0.974 62.8 -63.6 162.7-149.0 36.9 88.5 8.0 58 68 A F E -ED 142 105A 5 84,-2.2 84,-2.2 -2,-0.3 2,-0.4 -0.924 27.0-150.1-132.6 156.7 37.4 92.2 7.2 59 69 A I E -ED 141 104A 0 45,-2.5 45,-2.5 -2,-0.3 2,-0.3 -0.988 11.1-174.1-125.7 135.6 37.1 94.4 4.2 60 70 A K E - D 0 103A 94 80,-2.0 2,-0.4 -2,-0.4 43,-0.1 -0.963 14.9-140.8-122.6 148.7 39.2 97.5 3.5 61 71 A V - 0 0 8 41,-0.5 40,-0.9 38,-0.4 41,-0.1 -0.876 10.2-151.9-112.0 142.8 38.7 100.0 0.6 62 72 A K S S+ 0 0 175 -2,-0.4 2,-0.4 1,-0.2 -1,-0.1 0.798 88.8 26.3 -75.0 -31.5 41.3 101.8 -1.5 63 73 A K S S- 0 0 140 36,-0.1 -1,-0.2 37,-0.1 35,-0.1 -0.999 87.2-111.3-140.3 133.1 39.0 104.7 -2.2 64 74 A S + 0 0 35 -2,-0.4 2,-0.3 -3,-0.1 35,-0.2 -0.399 60.0 129.2 -62.9 134.7 36.0 106.1 -0.2 65 75 A D E -M 98 0E 20 33,-1.6 33,-2.4 -2,-0.1 2,-0.5 -0.969 62.7 -85.2-169.1 170.3 32.7 105.5 -2.1 66 76 A E E -M 97 0E 75 -2,-0.3 2,-0.3 31,-0.2 31,-0.2 -0.860 50.0-164.9 -89.0 134.0 29.2 104.2 -1.9 67 77 A Y E -M 96 0E 19 29,-2.8 29,-2.1 -2,-0.5 2,-0.5 -0.931 18.0-154.5-125.3 148.4 29.2 100.4 -2.5 68 78 A T E -N 127 0F 23 59,-2.2 59,-2.1 -2,-0.3 2,-0.3 -0.989 18.2-147.2-121.4 120.7 26.5 97.9 -3.3 69 79 A F E +N 126 0F 5 -2,-0.5 2,-0.3 25,-0.4 57,-0.2 -0.701 21.4 171.9 -92.2 140.0 27.2 94.3 -2.3 70 80 A A E -N 125 0F 9 55,-2.8 55,-4.2 -2,-0.3 2,-0.3 -0.997 13.1-163.5-144.4 145.5 26.0 91.3 -4.2 71 81 A T E > -N 124 0F 11 -2,-0.3 3,-0.7 53,-0.2 53,-0.2 -0.769 38.0-108.3-117.3 172.2 26.5 87.5 -4.2 72 82 A S T 3 S+ 0 0 58 51,-1.6 52,-0.1 -2,-0.3 49,-0.0 0.462 118.3 32.8 -74.0 -2.0 25.8 84.8 -6.8 73 83 A A T > + 0 0 11 50,-0.3 3,-2.9 1,-0.1 4,-0.3 -0.163 63.9 156.8-150.1 53.8 22.9 83.6 -4.5 74 84 A D G X S+ 0 0 10 -3,-0.7 3,-1.1 1,-0.3 16,-0.9 0.753 73.9 65.4 -55.9 -29.5 21.3 86.6 -2.7 75 85 A N G 3 S+ 0 0 109 14,-0.3 -1,-0.3 1,-0.2 -2,-0.0 0.659 112.2 35.9 -63.8 -16.3 18.0 84.7 -2.2 76 86 A H G < S+ 0 0 62 -3,-2.9 35,-1.9 36,-0.0 2,-0.4 0.289 107.6 86.1-117.1 7.0 20.0 82.3 0.0 77 87 A V E < -F 110 0A 0 -3,-1.1 12,-2.5 -4,-0.3 2,-0.4 -0.891 45.2-172.8-122.3 135.9 22.3 84.9 1.7 78 88 A T E -FG 109 88A 13 31,-1.7 31,-3.0 -2,-0.4 2,-0.4 -0.998 21.5-174.1-116.5 133.7 22.3 87.2 4.7 79 89 A M E -FG 108 87A 0 8,-2.0 7,-2.7 -2,-0.4 8,-1.3 -0.972 9.3-162.9-130.3 143.3 25.4 89.5 4.8 80 90 A W E -FG 107 85A 13 27,-2.6 27,-1.8 -2,-0.4 2,-0.5 -0.971 10.5-159.8-125.4 138.3 26.6 92.1 7.4 81 91 A V E > S-FG 106 84A 3 3,-2.6 3,-2.6 -2,-0.4 2,-0.2 -0.989 82.2 -39.4-117.0 122.3 29.1 94.9 7.2 82 92 A D T 3 S- 0 0 35 23,-3.1 77,-0.2 -2,-0.5 25,-0.1 -0.500 128.1 -31.8 43.6-119.1 30.2 95.7 10.8 83 93 A D T 3 S+ 0 0 108 -2,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.415 116.2 109.1-100.3 4.5 26.8 95.3 12.4 84 94 A Q E < -G 81 0A 120 -3,-2.6 -3,-2.6 1,-0.0 2,-0.3 -0.710 65.5-136.1 -94.0 116.8 24.7 96.5 9.4 85 95 A E E +G 80 0A 89 -2,-0.6 -5,-0.3 -5,-0.2 3,-0.1 -0.526 30.5 167.9 -66.5 122.1 22.7 93.9 7.4 86 96 A V E + 0 0 22 -7,-2.7 2,-0.3 1,-0.3 8,-0.2 0.539 63.6 30.5-117.4 -14.6 23.2 94.7 3.7 87 97 A I E +G 79 0A 2 -8,-1.3 -8,-2.0 -17,-0.0 -1,-0.3 -0.983 59.2 172.8-141.1 141.5 21.7 91.6 2.0 88 98 A N E -G 78 0A 76 2,-0.7 -10,-0.2 -2,-0.3 -13,-0.1 -0.638 67.8 -49.6-154.9 93.2 18.8 89.4 3.2 89 99 A K S S+ 0 0 147 -12,-2.5 -14,-0.3 -15,-0.4 2,-0.2 0.742 120.2 55.0 55.1 33.8 17.3 86.6 1.1 90 100 A A S S- 0 0 44 -16,-0.9 -2,-0.7 -13,-0.4 -17,-0.1 -0.871 87.4 -98.3 179.4 151.4 16.8 88.8 -2.0 91 101 A S + 0 0 89 -2,-0.2 2,-0.3 -4,-0.1 -21,-0.1 -0.315 45.7 172.5 -71.8 164.3 19.0 91.0 -4.3 92 102 A N - 0 0 54 -23,-0.2 -18,-0.0 2,-0.1 -6,-0.0 -0.981 42.6-133.4-163.6 171.6 19.0 94.8 -3.9 93 103 A S + 0 0 94 -2,-0.3 2,-0.1 2,-0.1 -23,-0.0 0.138 53.4 142.6-116.2 16.4 20.5 98.1 -4.9 94 104 A N - 0 0 116 -8,-0.2 -25,-0.4 -25,-0.1 2,-0.2 -0.382 41.2-141.1 -64.4 131.8 21.0 99.5 -1.3 95 105 A K - 0 0 147 -27,-0.1 2,-0.4 -2,-0.1 -27,-0.2 -0.599 12.7-161.8 -97.1 152.7 24.2 101.5 -1.0 96 106 A I E -M 67 0E 30 -29,-2.1 -29,-2.8 -2,-0.2 2,-0.4 -0.989 18.7-129.5-137.5 128.8 26.7 101.6 1.9 97 107 A R E -M 66 0E 112 -2,-0.4 2,-0.4 -31,-0.2 -31,-0.2 -0.645 26.8-176.0 -76.0 122.6 29.3 104.2 2.5 98 108 A L E -M 65 0E 0 -33,-2.4 -33,-1.6 -2,-0.4 2,-0.3 -0.991 13.4-144.7-124.4 126.2 32.9 102.8 3.1 99 109 A E > - 0 0 69 -2,-0.4 3,-1.4 -35,-0.2 -38,-0.4 -0.694 21.9-109.7 -93.3 138.8 35.8 105.1 4.0 100 110 A K T 3 S+ 0 0 137 -2,-0.3 -38,-0.2 1,-0.2 3,-0.1 -0.318 102.4 26.0 -56.0 139.5 39.4 104.6 2.8 101 111 A G T 3 S+ 0 0 77 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