==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER MEMBRANE PROTEIN/TOXIN 05-MAY-04 1T6B . COMPND 2 MOLECULE: PROTECTIVE ANTIGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR E.SANTELLI,L.A.BANKSTON,S.H.LEPPLA,R.C.LIDDINGTON . 846 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38124.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 590 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 203 24.0 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 . 7 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 89 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 122 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 0 0 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 1 1 0 1 2 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 3 7 6 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 . 3 2 2 2 2 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 16 X S 0 0 99 0, 0.0 2,-0.2 0, 0.0 410,-0.1 0.000 360.0 360.0 360.0 -80.3 31.5 38.4 68.4 2 17 X Q - 0 0 37 1,-0.2 136,-0.4 21,-0.1 22,-0.2 -0.700 360.0-115.5-149.3-170.3 32.4 38.4 72.1 3 18 X G + 0 0 0 20,-0.7 2,-0.3 134,-0.2 21,-0.2 0.417 68.9 16.4-112.2-115.2 34.1 40.0 75.2 4 19 X L E -A 23 0A 1 19,-0.7 19,-1.1 21,-0.3 2,-0.4 -0.497 60.8-128.1 -82.0 134.1 36.9 38.8 77.5 5 20 X L E -AB 22 51A 1 46,-2.1 46,-2.1 -2,-0.3 2,-0.4 -0.617 33.0-161.6 -70.8 126.3 39.5 36.0 76.8 6 21 X G E -AB 21 50A 1 15,-3.6 15,-2.4 -2,-0.4 2,-0.4 -0.951 15.9-167.8-120.6 133.9 39.5 33.7 79.8 7 22 X Y E -AB 20 49A 17 42,-2.9 42,-2.3 -2,-0.4 2,-0.4 -0.990 8.7-165.8-119.1 124.2 42.0 31.0 80.9 8 23 X Y E -AB 19 48A 3 11,-2.5 10,-3.8 -2,-0.4 11,-1.5 -0.939 4.9-164.4-116.9 129.1 41.0 28.5 83.6 9 24 X F E -AB 17 47A 9 38,-3.1 37,-1.5 -2,-0.4 38,-1.2 -0.859 23.9-151.9-116.5 145.0 43.6 26.4 85.4 10 25 X S S S+ 0 0 22 6,-1.6 -1,-0.1 -2,-0.3 2,-0.1 0.771 88.3 63.9 -84.5 -27.7 43.3 23.2 87.5 11 26 X D S S- 0 0 30 5,-0.5 35,-0.7 34,-0.1 36,-0.5 -0.271 92.9-118.2 -79.3 177.5 46.4 24.2 89.4 12 27 X L S S+ 0 0 39 34,-0.2 36,-0.1 1,-0.2 -1,-0.1 0.478 99.2 56.7 -95.8 0.7 46.6 27.4 91.5 13 28 X N S S- 0 0 91 34,-0.1 -1,-0.2 93,-0.1 93,-0.1 0.163 108.5 -96.9-131.8 21.7 49.4 29.2 89.6 14 29 X F S S+ 0 0 41 -3,-0.3 -2,-0.1 2,-0.1 -6,-0.0 0.737 90.5 109.8 76.6 30.2 48.6 29.6 85.9 15 30 X Q + 0 0 137 1,-0.2 141,-0.1 130,-0.1 -1,-0.0 0.823 67.5 45.0-109.3 -38.7 50.5 26.6 84.6 16 31 X A S S- 0 0 35 140,-0.0 -6,-1.6 0, 0.0 -5,-0.5 -0.857 72.6-156.9-113.5 96.3 48.0 23.9 83.4 17 32 X P E +A 9 0A 11 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.597 17.8 173.5 -72.2 123.6 45.3 25.6 81.3 18 33 X M E + 0 0 15 -10,-3.8 2,-0.4 -2,-0.3 -9,-0.2 0.676 68.5 19.7-101.2 -30.7 42.1 23.5 81.2 19 34 X V E -A 8 0A 1 -11,-1.5 -11,-2.5 155,-0.1 2,-0.5 -0.993 52.8-173.9-142.5 133.0 39.8 25.9 79.3 20 35 X V E +AC 7 173A 2 153,-1.9 153,-2.0 -2,-0.4 2,-0.3 -0.996 38.1 127.9-117.4 123.6 40.5 28.8 77.0 21 36 X T E -A 6 0A 6 -15,-2.4 -15,-3.6 -2,-0.5 2,-0.3 -0.948 44.7-127.6-158.7 174.8 37.3 30.5 76.1 22 37 X S E -A 5 0A 4 149,-0.4 2,-0.4 -2,-0.3 -17,-0.2 -0.965 12.4-150.3-131.7 155.5 35.5 33.9 76.0 23 38 X S E -A 4 0A 3 -19,-1.1 -20,-0.7 -2,-0.3 -19,-0.7 -0.951 16.0-137.3-126.7 149.0 32.2 35.1 77.3 24 39 X T S S+ 0 0 33 -2,-0.4 111,-0.3 -22,-0.2 112,-0.3 0.761 84.8 29.5 -75.7 -23.8 30.0 37.8 75.9 25 40 X T S S- 0 0 42 2,-0.4 -21,-0.3 110,-0.1 107,-0.2 -0.423 100.5 -82.5-118.7-169.6 29.2 39.4 79.3 26 41 X G S S+ 0 0 0 105,-3.2 93,-2.5 -2,-0.1 2,-1.0 0.499 96.9 106.7 -76.0 -3.8 30.6 39.9 82.7 27 42 X D B +J 118 0B 55 104,-0.3 -2,-0.4 91,-0.2 91,-0.2 -0.702 41.0 168.6 -78.3 105.5 29.3 36.4 83.5 28 43 X L + 0 0 0 89,-2.1 90,-0.2 -2,-1.0 -1,-0.1 0.082 28.1 134.9-105.2 16.8 32.7 34.5 83.5 29 44 X S - 0 0 13 88,-0.2 87,-0.2 87,-0.1 85,-0.1 -0.278 39.5-165.5 -72.6 150.0 31.2 31.2 84.9 30 45 X I B -K 115 0C 0 85,-2.7 85,-2.2 83,-0.1 -2,-0.0 -0.847 19.8-154.9-129.6 102.9 31.8 27.7 83.7 31 46 X P > - 0 0 63 0, 0.0 3,-1.4 0, 0.0 83,-0.2 -0.301 31.7-102.1 -70.7 157.0 29.2 25.3 85.2 32 47 X S G > S+ 0 0 75 1,-0.2 3,-2.2 81,-0.2 4,-0.1 0.843 116.5 68.3 -32.5 -50.5 29.7 21.6 85.8 33 48 X S G > S+ 0 0 96 1,-0.3 3,-0.6 2,-0.1 -1,-0.2 0.804 97.2 50.6 -51.0 -38.1 27.6 21.0 82.7 34 49 X E G < S+ 0 0 23 -3,-1.4 3,-0.3 1,-0.2 -1,-0.3 0.300 90.0 79.8 -88.2 9.2 30.2 22.3 80.3 35 50 X L G X + 0 0 0 -3,-2.2 3,-2.6 1,-0.2 -1,-0.2 0.380 49.6 121.9-104.0 10.7 33.2 20.3 81.6 36 51 X E T < S+ 0 0 137 -3,-0.6 -1,-0.2 1,-0.3 -2,-0.1 0.586 74.3 50.9 -40.6 -28.2 32.5 17.0 79.9 37 52 X N T 3 S+ 0 0 7 -3,-0.3 -1,-0.3 2,-0.1 140,-0.1 0.157 93.5 87.9-106.9 19.4 35.8 16.9 78.1 38 53 X I S < S- 0 0 10 -3,-2.6 5,-0.1 142,-0.1 -20,-0.0 -0.961 88.1-106.4-114.1 133.4 38.0 17.5 81.1 39 54 X P >> - 0 0 17 0, 0.0 3,-0.6 0, 0.0 4,-0.5 -0.253 37.4-113.1 -50.8 143.6 39.2 14.7 83.3 40 55 X S G >4 S+ 0 0 68 1,-0.2 3,-1.6 2,-0.2 -3,-0.0 0.888 113.9 48.4 -48.8 -50.8 37.2 14.7 86.6 41 56 X E G >4 S+ 0 0 139 1,-0.3 3,-0.7 2,-0.1 -1,-0.2 0.811 108.9 55.3 -65.6 -28.1 40.1 15.6 88.9 42 57 X N G <4 S+ 0 0 47 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.508 83.2 87.4 -81.8 -4.7 41.1 18.5 86.6 43 58 X Q G << + 0 0 22 -3,-1.6 71,-1.9 -4,-0.5 2,-0.7 0.318 68.1 91.9 -76.2 8.2 37.5 19.9 86.8 44 59 X Y B < -l 114 0D 78 -3,-0.7 2,-0.5 69,-0.2 69,-0.1 -0.887 67.8-156.1-107.7 104.4 38.6 21.9 89.9 45 60 X F + 0 0 5 69,-0.7 -35,-0.3 -2,-0.7 67,-0.1 -0.661 19.2 174.7 -88.3 122.6 39.9 25.3 88.9 46 61 X Q + 0 0 48 -37,-1.5 61,-4.0 -35,-0.7 2,-0.3 0.621 68.5 12.7-104.7 -17.8 42.3 26.9 91.4 47 62 X S E -BD 9 106A 0 -38,-1.2 -38,-3.1 -36,-0.5 2,-0.3 -0.985 59.8-177.8-151.1 163.3 43.1 29.9 89.3 48 63 X A E -BD 8 105A 0 57,-1.9 57,-2.0 -2,-0.3 2,-0.4 -0.982 10.6-152.8-153.2 153.2 42.1 31.9 86.2 49 64 X I E -BD 7 104A 17 -42,-2.3 -42,-2.9 -2,-0.3 2,-0.3 -0.997 7.8-168.9-130.0 137.6 43.0 34.9 84.1 50 65 X W E -BD 6 103A 2 53,-2.4 53,-2.0 -2,-0.4 2,-0.3 -0.938 8.0-177.8-124.8 155.0 40.9 37.1 82.0 51 66 X S E +BD 5 102A 22 -46,-2.1 -46,-2.1 -2,-0.3 2,-0.3 -0.997 25.8 81.1-156.8 138.6 42.1 39.7 79.5 52 67 X G E - D 0 101A 3 49,-1.7 49,-2.4 -2,-0.3 2,-0.3 -0.956 59.6 -71.8 166.2-145.2 40.6 42.3 77.2 53 68 X F E -ED 137 100A 40 84,-2.0 84,-2.6 -2,-0.3 2,-0.4 -0.953 20.9-145.0-141.3 152.8 39.2 45.8 77.0 54 69 X I E -ED 136 99A 0 45,-1.6 45,-1.8 -2,-0.3 2,-0.5 -0.995 6.9-167.5-111.4 135.8 36.0 47.7 78.0 55 70 X K E - D 0 98A 65 80,-1.7 2,-0.3 -2,-0.4 43,-0.1 -0.976 20.1-147.7-103.6 133.6 34.6 50.5 76.0 56 71 X V B -m 95 0E 3 41,-0.6 40,-1.2 38,-0.5 3,-0.1 -0.742 11.9-150.1-101.8 150.7 32.0 52.4 78.0 57 72 X K S S+ 0 0 122 -2,-0.3 2,-0.4 1,-0.2 38,-0.1 0.773 84.8 34.9 -91.4 -27.8 28.9 54.1 76.6 58 73 X K S S- 0 0 157 36,-0.1 -1,-0.2 37,-0.0 35,-0.1 -0.995 84.6-122.0-126.3 127.7 28.6 56.9 79.1 59 74 X S + 0 0 44 -2,-0.4 2,-0.3 -3,-0.1 35,-0.2 -0.364 59.9 119.5 -53.9 147.2 31.5 58.7 80.8 60 75 X D E -N 93 0F 23 33,-1.4 33,-2.2 31,-0.1 2,-0.4 -0.952 66.0 -77.6 169.9 171.9 31.1 58.2 84.6 61 76 X E E -N 92 0F 71 -2,-0.3 2,-0.4 31,-0.2 63,-0.3 -0.881 48.7-167.0 -97.1 140.2 32.8 56.9 87.7 62 77 X Y E -N 91 0F 18 29,-1.9 29,-1.4 -2,-0.4 2,-0.6 -0.962 19.2-148.0-130.4 141.2 32.6 53.1 88.2 63 78 X T E -O 122 0G 28 59,-2.0 59,-1.4 -2,-0.4 2,-0.3 -0.935 19.0-152.3-101.6 123.7 33.2 50.6 90.9 64 79 X F E +O 121 0G 1 -2,-0.6 2,-0.3 25,-0.4 57,-0.2 -0.636 22.4 163.4 -86.6 150.0 34.3 47.2 89.8 65 80 X A E -O 120 0G 10 55,-1.9 55,-3.9 -2,-0.3 2,-0.2 -0.967 17.7-156.3-159.2 155.4 33.6 44.1 91.9 66 81 X T E > -O 119 0G 11 -2,-0.3 3,-0.6 53,-0.2 53,-0.2 -0.737 38.0-101.9-125.3 178.4 33.6 40.3 91.4 67 82 X S T 3 S+ 0 0 52 51,-1.1 52,-0.1 1,-0.2 2,-0.1 0.784 121.4 33.3 -69.5 -28.7 31.9 37.3 93.1 68 83 X A T > + 0 0 16 50,-0.2 3,-1.9 1,-0.1 -1,-0.2 -0.475 67.1 165.4-130.2 62.8 35.2 36.6 94.9 69 84 X D G X S+ 0 0 19 -3,-0.6 3,-1.1 1,-0.3 16,-0.8 0.749 74.9 58.2 -48.1 -35.1 36.9 40.0 95.7 70 85 X N G 3 S+ 0 0 103 1,-0.2 -1,-0.3 14,-0.2 -2,-0.0 0.709 108.4 46.5 -72.0 -18.9 39.4 38.5 98.3 71 86 X H G < S+ 0 0 58 -3,-1.9 35,-2.3 12,-0.0 2,-0.4 0.215 104.6 85.1-101.3 13.5 40.8 36.0 95.7 72 87 X V E < -F 105 0A 0 -3,-1.1 12,-1.3 33,-0.2 13,-0.4 -0.918 48.2-169.6-133.6 136.8 41.2 38.6 92.9 73 88 X T E -FG 104 83A 9 31,-1.5 31,-2.9 -2,-0.4 2,-0.4 -0.991 18.7-173.2-116.1 137.5 43.5 41.2 91.5 74 89 X M E -FG 103 82A 0 8,-2.5 7,-3.3 -2,-0.4 8,-1.1 -0.995 8.4-167.8-129.6 135.2 42.2 43.6 88.8 75 90 X W E -FG 102 80A 66 27,-2.2 27,-1.9 -2,-0.4 2,-0.4 -0.930 2.8-167.7-115.0 147.0 43.9 46.2 86.7 76 91 X V E > S-FG 101 79A 2 3,-2.3 3,-2.3 -2,-0.4 25,-0.2 -0.998 84.4 -16.6-132.1 122.7 42.3 48.8 84.5 77 92 X D T 3 S- 0 0 68 23,-2.7 24,-0.1 -2,-0.4 3,-0.1 0.859 131.2 -54.6 39.7 42.6 44.6 50.6 82.1 78 93 X D T 3 S+ 0 0 126 1,-0.2 2,-0.4 22,-0.2 -1,-0.3 0.451 115.1 113.4 73.5 6.7 47.5 49.2 84.3 79 94 X Q E < S-G 76 0A 133 -3,-2.3 -3,-2.3 1,-0.0 2,-0.3 -0.857 72.4-111.7-102.2 140.9 46.2 50.6 87.6 80 95 X E E +G 75 0A 105 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.532 39.1 166.5 -77.9 134.4 44.9 48.3 90.4 81 96 X V E S+ 0 0 5 -7,-3.3 8,-0.7 1,-0.5 2,-0.3 0.632 71.4 22.3-123.5 -25.5 41.2 48.4 91.0 82 97 X I E +G 74 0A 0 -8,-1.1 -8,-2.5 6,-0.1 -1,-0.5 -0.955 68.8 168.8-135.4 153.7 40.6 45.3 93.1 83 98 X N E -G 73 0A 61 2,-1.0 -10,-0.2 -2,-0.3 -13,-0.1 -0.648 66.2 -38.0-172.6 98.4 43.4 43.7 95.1 84 99 X K S S+ 0 0 112 -12,-1.3 2,-0.3 -2,-0.2 -14,-0.2 0.609 126.7 37.1 60.2 15.1 43.2 40.9 97.8 85 100 X A S S- 0 0 41 -16,-0.8 2,-2.3 -13,-0.4 -2,-1.0 -0.953 109.7 -72.8-176.3 168.8 40.0 42.5 99.2 86 101 X S - 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