==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN TRANSPORT, TOXIN 15-AUG-11 3TEW . COMPND 2 MOLECULE: PROTECTIVE ANTIGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR G.K.FELD,B.A.KRANTZ . 701 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33712.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 443 63.2 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 27.8 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 . 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 . 68 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 9.0 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 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 . 8 3 6 7 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 0 128 0, 0.0 24,-0.1 0, 0.0 432,-0.1 0.000 360.0 360.0 360.0 -48.2 -25.6 10.0 0.2 2 16 A S + 0 0 40 431,-0.2 2,-0.2 184,-0.1 431,-0.1 0.295 360.0 93.6 -95.8 6.2 -26.5 11.2 -3.3 3 17 A Q + 0 0 27 429,-0.1 2,-0.3 430,-0.1 135,-0.1 -0.497 50.9 69.2 -96.0 163.1 -28.6 8.1 -3.4 4 18 A G S S- 0 0 0 -2,-0.2 21,-0.2 133,-0.1 2,-0.2 -0.830 83.8 -24.0 130.7-166.2 -32.3 7.6 -2.6 5 19 A L E -A 24 0A 0 19,-1.5 19,-2.0 21,-0.3 2,-0.5 -0.569 57.4-126.5 -79.2 145.4 -35.7 8.5 -4.1 6 20 A L E -AB 23 52A 0 46,-2.7 46,-2.1 -2,-0.2 2,-0.4 -0.821 28.7-161.0 -93.6 126.9 -36.1 11.5 -6.3 7 21 A G E -AB 22 51A 0 15,-2.9 15,-2.3 -2,-0.5 2,-0.5 -0.884 16.6-165.8-116.1 139.4 -38.8 14.0 -5.2 8 22 A Y E -AB 21 50A 7 42,-2.6 42,-2.1 -2,-0.4 2,-0.5 -0.995 12.4-164.9-119.7 121.9 -40.7 16.8 -6.9 9 23 A Y E -AB 20 49A 0 11,-2.8 10,-3.2 -2,-0.5 11,-1.6 -0.958 8.4-164.0-115.2 122.9 -42.5 19.2 -4.6 10 24 A F E -AB 18 48A 0 38,-2.9 38,-1.4 -2,-0.5 37,-1.4 -0.829 26.0-150.1-113.4 145.4 -45.1 21.4 -6.2 11 25 A S S S+ 0 0 19 6,-2.1 2,-0.1 -2,-0.3 -1,-0.1 0.802 84.4 67.7 -76.8 -29.7 -46.9 24.6 -4.9 12 26 A D S > S- 0 0 33 5,-0.4 3,-0.6 34,-0.1 35,-0.2 -0.430 87.4-120.6 -89.8 167.2 -50.0 23.7 -7.0 13 27 A L T 3 S+ 0 0 52 1,-0.2 36,-0.1 -2,-0.1 -1,-0.1 0.703 104.0 53.8 -76.7 -20.6 -52.4 20.8 -6.5 14 28 A N T 3 S- 0 0 89 34,-0.1 -1,-0.2 93,-0.1 93,-0.1 -0.067 110.0-102.5-117.3 32.9 -51.9 19.3 -9.9 15 29 A F S < S+ 0 0 29 -3,-0.6 -2,-0.1 2,-0.1 92,-0.0 0.781 88.9 107.5 64.2 33.5 -48.1 18.8 -10.4 16 30 A Q + 0 0 149 1,-0.2 -1,-0.1 145,-0.1 -3,-0.0 0.532 64.5 56.5-124.8 -5.8 -47.3 21.7 -12.6 17 31 A A S S- 0 0 32 -5,-0.1 -6,-2.1 155,-0.0 -5,-0.4 -0.687 71.5-163.6-124.1 79.7 -45.4 24.3 -10.5 18 32 A P E +A 10 0A 7 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.461 16.4 172.4 -68.5 126.6 -42.3 22.5 -9.2 19 33 A M E + 0 0 17 -10,-3.2 2,-0.4 1,-0.3 -9,-0.2 0.754 67.4 19.1-101.0 -37.9 -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 53.3-173.0-137.5 137.5 -38.1 21.9 -5.2 21 35 A V E +AC 8 189A 2 168,-1.9 168,-2.4 -2,-0.4 2,-0.3 -1.000 34.4 135.7-123.5 123.4 -36.6 18.8 -6.9 22 36 A T E -A 7 0A 3 -15,-2.3 -15,-2.9 -2,-0.5 2,-0.2 -0.988 45.4-113.2-163.3 161.3 -34.4 16.9 -4.5 23 37 A S E -A 6 0A 13 164,-0.4 2,-0.4 -2,-0.3 -17,-0.2 -0.648 15.6-151.3-101.7 156.2 -33.4 13.4 -3.3 24 38 A S E -A 5 0A 4 -19,-2.0 -19,-1.5 -2,-0.2 5,-0.1 -0.998 7.2-152.4-124.1 130.7 -34.0 11.7 0.0 25 39 A T S S+ 0 0 48 -2,-0.4 112,-0.3 -21,-0.2 2,-0.2 0.832 80.6 25.5 -72.3 -31.1 -31.6 9.0 1.3 26 40 A T S S- 0 0 43 2,-0.4 -21,-0.3 -22,-0.1 107,-0.2 -0.587 101.3 -82.9-120.1-176.7 -34.3 7.2 3.4 27 41 A G S S+ 0 0 0 105,-2.9 93,-2.7 -2,-0.2 2,-1.1 0.498 99.3 101.8 -68.5 -3.8 -38.0 6.9 3.5 28 42 A D B +J 119 0B 60 104,-0.3 -2,-0.4 91,-0.2 91,-0.2 -0.750 46.1 171.9 -79.9 104.1 -38.1 10.2 5.3 29 43 A L + 0 0 0 89,-2.1 90,-0.2 -2,-1.1 -1,-0.1 0.169 28.1 136.2-101.2 16.5 -39.2 12.4 2.3 30 44 A S - 0 0 12 88,-0.4 87,-0.2 87,-0.0 85,-0.1 -0.262 40.3-164.0 -66.6 148.2 -39.7 15.5 4.5 31 45 A I B -K 116 0C 0 85,-2.7 85,-2.4 5,-0.0 2,-0.1 -0.919 19.3-147.4-126.3 105.5 -38.6 19.0 3.6 32 46 A P > - 0 0 61 0, 0.0 3,-2.1 0, 0.0 83,-0.2 -0.403 22.5-117.1 -69.3 150.6 -38.8 21.1 6.8 33 47 A S G > S+ 0 0 58 81,-0.4 3,-1.9 1,-0.3 82,-0.1 0.760 111.1 71.7 -57.6 -25.9 -39.6 24.8 6.3 34 48 A S G 3 S+ 0 0 101 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.703 94.4 55.2 -65.0 -16.9 -36.2 25.7 7.7 35 49 A E G < S+ 0 0 39 -3,-2.1 3,-0.3 1,-0.2 -1,-0.3 0.378 87.7 80.6 -95.8 4.5 -34.7 24.4 4.4 36 50 A L X + 0 0 1 -3,-1.9 3,-1.9 1,-0.2 -1,-0.2 -0.055 45.5 128.5-105.5 34.1 -36.8 26.6 2.2 37 51 A E T 3 S+ 0 0 135 -3,-0.3 -1,-0.2 1,-0.3 4,-0.1 0.773 74.5 52.5 -59.2 -27.3 -34.8 29.9 2.5 38 52 A N T 3 S+ 0 0 10 -3,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.254 96.3 81.5 -96.8 12.2 -34.7 30.2 -1.3 39 53 A I S < S- 0 0 7 -3,-1.9 5,-0.1 157,-0.1 -3,-0.0 -0.962 89.3-106.9-117.1 134.6 -38.4 29.8 -1.9 40 54 A P >> - 0 0 33 0, 0.0 3,-2.1 0, 0.0 4,-0.6 -0.343 35.0-117.0 -54.5 137.5 -40.9 32.7 -1.5 41 55 A S G >4 S+ 0 0 76 1,-0.3 3,-0.9 2,-0.2 4,-0.1 0.799 114.7 55.2 -48.4 -34.7 -42.9 32.1 1.7 42 56 A E G 34 S+ 0 0 167 1,-0.3 3,-0.4 2,-0.2 -1,-0.3 0.720 106.7 49.1 -77.0 -21.3 -46.1 31.8 -0.3 43 57 A N G <4 S+ 0 0 51 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.403 88.3 85.6 -94.2 0.7 -44.6 29.0 -2.5 44 58 A Q << + 0 0 13 -3,-0.9 71,-3.2 -4,-0.6 2,-0.7 0.472 68.4 93.4 -78.9 -2.0 -43.4 27.1 0.6 45 59 A Y B -l 115 0D 92 -3,-0.4 2,-0.7 69,-0.2 69,-0.1 -0.841 68.5-156.2 -92.4 116.1 -46.9 25.6 0.8 46 60 A F + 0 0 1 -2,-0.7 -35,-0.3 69,-0.7 67,-0.1 -0.847 21.0 173.7-100.6 117.2 -46.7 22.3 -1.1 47 61 A Q + 0 0 39 -37,-1.4 61,-2.7 -2,-0.7 2,-0.3 0.555 68.6 15.8 -98.2 -10.1 -50.0 21.0 -2.4 48 62 A S E -BD 10 107A 0 -38,-1.4 -38,-2.9 59,-0.2 2,-0.3 -0.986 59.0-178.8-155.0 161.9 -48.6 18.0 -4.4 49 63 A A E -BD 9 106A 0 57,-2.1 57,-2.7 -2,-0.3 2,-0.4 -0.976 10.4-158.0-158.4 151.1 -45.5 15.9 -4.8 50 64 A I E -BD 8 105A 6 -42,-2.1 -42,-2.6 -2,-0.3 2,-0.4 -1.000 9.3-170.0-131.7 133.8 -44.2 12.9 -6.8 51 65 A W E +BD 7 104A 0 53,-2.5 53,-2.3 -2,-0.4 2,-0.3 -0.958 8.4 177.7-120.2 148.3 -41.4 10.6 -5.8 52 66 A S E +BD 6 103A 12 -46,-2.1 -46,-2.7 -2,-0.4 2,-0.3 -0.985 23.2 92.1-148.3 153.1 -39.8 8.0 -8.0 53 67 A G E - D 0 102A 3 49,-1.6 49,-2.5 -2,-0.3 2,-0.3 -0.977 61.6 -69.0 162.8-151.2 -37.0 5.5 -7.9 54 68 A F E -ED 138 101A 4 84,-2.5 84,-2.7 -2,-0.3 2,-0.4 -0.951 24.2-143.1-134.3 157.1 -36.5 1.8 -7.0 55 69 A I E -ED 137 100A 0 45,-2.4 45,-2.6 -2,-0.3 2,-0.5 -0.977 12.5-168.1-117.4 135.2 -36.6 -0.4 -4.0 56 70 A K E - D 0 99A 61 80,-2.4 2,-0.3 -2,-0.4 43,-0.2 -0.993 14.4-145.1-121.9 122.5 -34.1 -3.3 -3.6 57 71 A V - 0 0 0 41,-0.8 40,-1.9 -2,-0.5 41,-0.2 -0.642 12.5-156.1 -92.5 146.0 -34.9 -5.8 -0.8 58 72 A K S S+ 0 0 115 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.635 85.2 28.7 -90.0 -17.8 -32.3 -7.5 1.3 59 73 A K S S- 0 0 129 36,-0.1 -1,-0.3 37,-0.0 35,-0.1 -0.974 84.1-115.8-145.9 132.9 -34.6 -10.4 2.1 60 74 A S + 0 0 45 -2,-0.3 2,-0.3 -3,-0.1 35,-0.2 -0.393 60.1 119.8 -62.7 136.2 -37.5 -12.0 0.3 61 75 A D E -M 94 0E 19 33,-2.1 33,-2.9 -2,-0.1 2,-0.6 -0.972 66.1 -79.5-175.3 178.4 -40.8 -11.5 2.2 62 76 A E E -M 93 0E 90 -2,-0.3 2,-0.3 31,-0.2 31,-0.2 -0.934 49.6-173.9-101.1 124.3 -44.3 -10.1 2.1 63 77 A Y E -M 92 0E 18 29,-3.0 29,-3.0 -2,-0.6 2,-0.4 -0.855 18.8-151.0-116.8 151.2 -44.3 -6.4 2.9 64 78 A T E -N 123 0F 17 59,-1.9 59,-2.1 -2,-0.3 2,-0.3 -0.992 18.1-146.2-118.8 131.9 -47.0 -3.8 3.5 65 79 A F E +N 122 0F 3 -2,-0.4 2,-0.3 25,-0.4 23,-0.3 -0.692 22.2 168.4 -95.4 150.0 -46.3 -0.2 2.5 66 80 A A E -N 121 0F 12 55,-2.1 55,-3.7 -2,-0.3 2,-0.3 -0.985 15.1-158.2-154.1 153.7 -47.7 2.8 4.3 67 81 A T E > -N 120 0F 11 -2,-0.3 3,-0.6 53,-0.2 53,-0.2 -0.760 36.5-107.5-123.9 175.8 -47.1 6.5 4.5 68 82 A S T 3 S+ 0 0 61 51,-1.5 52,-0.1 -2,-0.3 3,-0.1 0.477 119.0 37.0 -80.3 -3.2 -47.8 9.3 7.0 69 83 A A T > + 0 0 19 50,-0.3 3,-2.5 1,-0.1 4,-0.3 -0.262 65.8 157.3-141.6 55.7 -50.6 10.5 4.7 70 84 A D G X S+ 0 0 17 -3,-0.6 3,-1.3 1,-0.3 16,-0.4 0.798 72.1 61.7 -56.9 -31.9 -52.3 7.5 3.2 71 85 A N G 3 S+ 0 0 111 1,-0.3 -1,-0.3 14,-0.2 -3,-0.0 0.625 111.8 39.3 -68.0 -10.3 -55.6 9.3 2.5 72 86 A H G < S+ 0 0 59 -3,-2.5 35,-1.9 36,-0.0 2,-0.3 0.251 106.3 86.0-119.3 7.5 -53.7 11.7 0.2 73 87 A V E < -F 106 0A 0 -3,-1.3 12,-3.4 -4,-0.3 2,-0.4 -0.861 45.9-172.6-121.1 143.1 -51.4 9.2 -1.4 74 88 A T E -FG 105 84A 3 31,-2.0 31,-2.8 -2,-0.3 2,-0.4 -0.995 18.7-171.7-124.8 133.7 -51.3 6.8 -4.3 75 89 A M E -FG 104 83A 0 8,-2.3 7,-2.9 -2,-0.4 8,-1.4 -0.984 7.8-164.7-128.9 135.8 -48.4 4.4 -4.6 76 90 A W E -FG 103 81A 12 27,-2.9 27,-2.0 -2,-0.4 2,-0.5 -0.954 5.6-165.3-116.8 135.7 -47.3 2.0 -7.3 77 91 A V E > S-FG 102 80A 1 3,-3.0 3,-2.3 -2,-0.4 25,-0.2 -0.987 83.1 -24.1-114.9 119.9 -44.8 -0.8 -7.1 78 92 A D T 3 S- 0 0 53 23,-2.4 -1,-0.1 -2,-0.5 24,-0.1 0.884 129.4 -46.0 42.2 51.4 -43.8 -2.0 -10.6 79 93 A D T 3 S+ 0 0 102 1,-0.2 2,-0.4 22,-0.1 -1,-0.3 0.299 117.9 108.9 84.9 -11.1 -47.0 -0.8 -12.1 80 94 A Q E < S-G 77 0A 125 -3,-2.3 -3,-3.0 77,-0.0 2,-0.3 -0.855 70.3-122.1-104.2 133.5 -49.3 -2.2 -9.4 81 95 A E E +G 76 0A 102 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.551 33.7 167.2 -72.3 129.4 -51.1 0.0 -6.9 82 96 A V E S+ 0 0 21 -7,-2.9 2,-0.4 1,-0.3 8,-0.2 0.594 72.2 31.8-113.7 -21.9 -50.3 -0.8 -3.3 83 97 A I E +G 75 0A 0 -8,-1.4 -8,-2.3 -17,-0.0 -1,-0.3 -0.997 60.1 176.3-134.5 133.7 -51.8 2.3 -1.7 84 98 A N E S-G 74 0A 87 2,-0.6 -10,-0.2 -2,-0.4 -13,-0.1 -0.613 70.5 -59.3-140.5 80.6 -54.8 4.2 -3.0 85 99 A K S S+ 0 0 101 -12,-3.4 2,-0.3 -15,-0.3 -14,-0.2 0.791 119.7 72.3 53.2 32.5 -56.0 7.1 -0.9 86 100 A A S S- 0 0 44 -16,-0.4 -2,-0.6 -13,-0.3 -1,-0.1 -0.933 84.3-109.0-165.7 148.1 -56.6 4.8 2.1 87 101 A S + 0 0 91 -2,-0.3 2,-0.3 -4,-0.1 -21,-0.1 -0.416 45.3 169.6 -71.8 157.7 -54.5 2.9 4.6 88 102 A N - 0 0 46 -23,-0.3 -18,-0.0 -2,-0.1 -6,-0.0 -0.961 44.9-134.8-158.3 177.3 -54.4 -0.9 4.2 89 103 A S + 0 0 88 -2,-0.3 2,-0.5 2,-0.1 -23,-0.1 0.019 52.2 144.2-125.6 22.0 -52.8 -4.2 5.2 90 104 A N - 0 0 112 -8,-0.2 -25,-0.4 -25,-0.1 2,-0.2 -0.538 40.5-145.3 -69.5 113.8 -52.4 -5.5 1.7 91 105 A K - 0 0 118 -2,-0.5 2,-0.4 -27,-0.1 -27,-0.2 -0.552 11.6-161.6 -86.1 144.5 -49.2 -7.5 1.6 92 106 A I E -M 63 0E 31 -29,-3.0 -29,-3.0 -2,-0.2 2,-0.6 -0.984 18.9-125.2-126.4 139.0 -46.9 -7.7 -1.5 93 107 A R E -M 62 0E 140 -2,-0.4 2,-0.4 -31,-0.2 -31,-0.2 -0.707 28.2-175.3 -85.7 120.1 -44.2 -10.3 -2.1 94 108 A L E -M 61 0E 0 -33,-2.9 -33,-2.1 -2,-0.6 2,-0.4 -0.953 15.3-139.5-117.8 136.1 -40.8 -8.9 -2.8 95 109 A E > - 0 0 109 -2,-0.4 3,-1.2 -35,-0.2 -38,-0.4 -0.790 24.5-107.1 -99.9 134.7 -37.8 -11.0 -3.8 96 110 A K T 3 S+ 0 0 128 -2,-0.4 -38,-0.2 1,-0.2 3,-0.1 -0.143 100.9 17.6 -51.1 144.8 -34.3 -10.5 -2.5 97 111 A G T 3 S+ 0 0 65 -40,-1.9 2,-0.4 1,-0.2 -1,-0.2 0.696 99.4 114.8 64.5 21.2 -31.8 -9.0 -5.0 98 112 A R < - 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