==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 19-SEP-10 2XRQ . COMPND 2 MOLECULE: HEAT-LABILE ENTEROTOXIN B CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.HOLMNER,A.MACKENZIE,M.OKVIST,L.JANSSON,M.LEBENS,S.TENEBERG . 515 5 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21492.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 167 32.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 29 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 19.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 5 0 0 0 0 0 0 0 0 0 0 0 1 0 3 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 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 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 6 10 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 0 0 0 1 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 1 D A 0 0 61 0, 0.0 138,-0.0 0, 0.0 7,-0.0 0.000 360.0 360.0 360.0 147.0 10.5 18.2 -2.8 2 2 D P - 0 0 0 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.280 360.0-151.5 -60.9 152.4 13.0 20.7 -1.1 3 3 D Q S S+ 0 0 69 1,-0.1 2,-0.3 140,-0.1 149,-0.1 0.525 73.2 27.3-104.9 -11.4 16.7 20.1 -1.8 4 4 D T S > S- 0 0 63 1,-0.1 4,-2.1 147,-0.1 5,-0.2 -0.952 81.6-108.1-143.1 163.5 18.2 21.5 1.5 5 5 D I H > S+ 0 0 7 -2,-0.3 4,-3.2 1,-0.2 5,-0.2 0.898 118.8 54.3 -55.8 -44.2 17.2 22.0 5.1 6 6 D T H > S+ 0 0 61 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.924 109.3 47.4 -59.3 -46.5 16.9 25.8 4.6 7 7 D E H 4 S+ 0 0 92 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.885 114.0 47.4 -62.2 -42.6 14.5 25.3 1.6 8 8 D L H >< S+ 0 0 0 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.942 108.4 54.5 -63.7 -49.9 12.4 22.7 3.6 9 9 D a H >< S+ 0 0 4 -4,-3.2 3,-1.2 1,-0.3 -1,-0.2 0.789 101.0 60.7 -53.6 -33.1 12.3 25.0 6.7 10 10 D S T 3< S+ 0 0 99 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.604 88.7 72.4 -71.7 -15.0 10.9 27.8 4.5 11 11 D E T < S+ 0 0 84 -3,-2.0 2,-0.3 -4,-0.3 -1,-0.2 0.410 96.9 61.9 -81.4 2.9 7.8 25.7 3.6 12 12 D Y S < S- 0 0 54 -3,-1.2 3,-0.4 -4,-0.1 2,-0.3 -0.832 78.9-120.6-126.2 162.9 6.5 26.2 7.2 13 13 D R S S+ 0 0 211 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.705 91.5 23.8 -98.5 155.6 5.4 29.0 9.5 14 14 D N S S+ 0 0 84 -2,-0.3 75,-2.3 1,-0.2 76,-0.4 0.835 95.9 125.6 59.3 35.8 7.1 29.9 12.8 15 15 D T E +A 88 0A 28 -3,-0.4 2,-0.3 73,-0.2 -1,-0.2 -0.932 33.4 176.5-123.4 151.4 10.4 28.3 11.8 16 16 D Q E -A 87 0A 75 71,-1.8 71,-2.1 -2,-0.3 2,-0.5 -0.989 29.7-115.9-148.8 152.4 14.0 29.4 11.6 17 17 D I E -A 86 0A 48 -2,-0.3 2,-0.6 69,-0.2 69,-0.2 -0.789 21.7-161.7 -89.1 122.8 17.4 28.0 10.8 18 18 D Y E -A 85 0A 52 67,-2.7 67,-2.2 -2,-0.5 2,-0.9 -0.952 12.0-146.1-100.1 119.7 19.9 27.8 13.6 19 19 D T E +A 84 0A 96 -2,-0.6 65,-0.2 65,-0.2 64,-0.1 -0.806 30.2 165.0 -85.1 107.6 23.4 27.4 12.3 20 20 D I E - 0 0 23 63,-2.3 63,-0.2 -2,-0.9 64,-0.2 0.904 13.2-178.1 -92.6 -52.9 25.0 25.3 15.0 21 21 D N E + 0 0 95 62,-1.4 2,-0.3 61,-0.4 62,-0.2 0.880 53.7 92.0 50.0 48.6 28.2 23.9 13.5 22 22 D D E S-A 82 0A 30 60,-1.6 60,-2.8 58,-0.1 -1,-0.2 -0.985 78.7 -99.7-161.5 156.2 28.9 22.0 16.7 23 23 D K - 0 0 67 58,-0.3 20,-0.4 -2,-0.3 2,-0.3 -0.397 55.4 -86.0 -74.8 163.6 28.5 18.6 18.4 24 24 D I - 0 0 1 56,-0.4 18,-0.2 51,-0.2 3,-0.1 -0.583 32.1-161.1 -75.3 129.8 25.8 18.2 21.0 25 25 D L S S+ 0 0 57 16,-1.8 494,-1.8 -2,-0.3 2,-0.4 0.954 72.1 10.5 -74.3 -52.2 26.8 19.2 24.5 26 26 D S E -BC 41 518A 20 15,-1.4 15,-1.7 492,-0.2 2,-0.4 -0.977 58.4-157.2-136.8 144.8 24.1 17.4 26.5 27 27 D Y E -BC 40 517A 0 490,-2.0 490,-1.8 -2,-0.4 2,-0.4 -0.987 12.1-176.1-120.1 125.2 21.5 14.8 25.8 28 28 D T E -BC 39 516A 6 11,-2.6 11,-2.8 -2,-0.4 2,-0.4 -0.987 1.3-176.3-125.1 129.5 18.4 14.4 28.0 29 29 D E E -BC 38 515A 2 486,-2.5 486,-2.3 -2,-0.4 2,-0.4 -0.987 3.3-167.5-130.1 132.9 15.8 11.6 27.5 30 30 D S E +BC 37 514A 5 7,-2.4 7,-0.7 -2,-0.4 484,-0.2 -0.969 23.2 176.0-125.2 133.9 12.5 11.2 29.4 31 31 D M E +B 36 0A 0 482,-3.0 2,-0.3 -2,-0.4 5,-0.2 0.105 46.1 129.0-111.3 16.9 10.1 8.3 29.6 32 32 D A E > S-B 35 0A 0 481,-0.6 3,-2.5 3,-0.5 -2,-0.1 -0.571 74.1 -88.7 -74.8 138.5 7.9 10.0 32.2 33 33 D G T 3 S+ 0 0 14 1,-0.3 -1,-0.1 -2,-0.3 -2,-0.1 -0.190 111.4 5.7 -53.7 129.2 4.2 10.1 31.4 34 34 D K T 3 S+ 0 0 150 -3,-0.1 -1,-0.3 19,-0.1 18,-0.1 0.368 122.9 74.3 72.9 -1.0 3.2 13.2 29.3 35 35 D R E < +B 32 0A 74 -3,-2.5 2,-1.5 16,-0.1 -3,-0.5 -0.200 53.0 145.6-128.6 41.0 7.0 14.1 29.1 36 36 D E E +B 31 0A 6 -5,-0.2 2,-0.3 17,-0.1 -5,-0.2 -0.649 41.7 116.7 -80.0 90.5 8.1 11.5 26.6 37 37 D M E -B 30 0A 4 -2,-1.5 -7,-2.4 -7,-0.7 2,-0.4 -0.953 60.7-125.1-155.0 162.5 10.7 13.8 25.0 38 38 D V E -BD 29 50A 0 12,-1.0 12,-2.1 -2,-0.3 2,-0.4 -0.965 19.0-165.0-118.3 140.0 14.3 14.5 24.2 39 39 D I E -BD 28 49A 1 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.4 -0.991 5.3-173.2-122.8 130.2 16.1 17.7 25.1 40 40 D I E -BD 27 48A 1 8,-2.9 8,-2.8 -2,-0.4 2,-0.3 -0.962 1.5-169.6-120.3 140.4 19.5 18.7 23.6 41 41 D T E -BD 26 47A 23 -15,-1.7 -16,-1.8 -2,-0.4 -15,-1.4 -0.877 7.0-148.7-120.3 161.6 21.7 21.6 24.6 42 42 D F > - 0 0 2 4,-1.5 3,-2.1 -2,-0.3 -18,-0.1 -0.802 33.2-105.9-122.1 168.1 24.8 23.2 23.0 43 43 D K T 3 S+ 0 0 161 -20,-0.4 -19,-0.1 1,-0.3 -1,-0.0 0.787 118.0 67.8 -58.3 -31.3 27.9 25.0 24.2 44 44 D S T 3 S- 0 0 77 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.576 118.4-112.5 -63.8 -12.6 26.3 28.1 22.9 45 45 D G S < S+ 0 0 58 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.218 71.9 139.4 95.5 -12.2 23.7 27.8 25.7 46 46 D E - 0 0 74 -5,-0.1 -4,-1.5 1,-0.0 2,-0.3 -0.483 35.7-159.4 -77.5 132.8 20.9 27.0 23.2 47 47 D T E -D 41 0A 25 -2,-0.2 47,-0.5 -6,-0.2 2,-0.3 -0.842 9.4-176.3-112.9 143.1 18.4 24.3 24.2 48 48 D F E -D 40 0A 1 -8,-2.8 -8,-2.9 -2,-0.3 2,-0.3 -0.997 6.0-156.6-141.9 148.3 16.1 22.3 21.9 49 49 D Q E -De 39 95A 7 45,-2.6 47,-3.1 -2,-0.3 2,-0.5 -0.790 21.3-140.7-118.9 157.7 13.4 19.7 22.2 50 50 D V E -D 38 0A 0 -12,-2.1 -12,-1.0 -2,-0.3 47,-0.1 -0.999 49.1-121.6-103.9 119.4 11.7 17.0 20.3 51 51 D E - 0 0 15 -2,-0.5 3,-0.1 45,-0.2 -16,-0.1 -0.169 20.3 -97.4 -63.0 151.6 8.1 17.6 21.5 52 52 D V - 0 0 35 -18,-0.1 -1,-0.1 1,-0.1 -15,-0.1 -0.447 54.8 -98.3 -54.0 133.5 5.9 15.0 23.2 53 53 D P + 0 0 57 0, 0.0 2,-0.2 0, 0.0 -17,-0.1 -0.441 67.3 141.6 -57.8 136.6 3.7 13.5 20.5 54 54 D G > - 0 0 35 -2,-0.1 3,-2.1 -3,-0.1 -3,-0.0 -0.874 65.2 -59.7-158.4-168.1 0.3 15.2 20.5 55 55 D S T 3 S+ 0 0 131 1,-0.3 0, 0.0 -2,-0.2 0, 0.0 0.641 119.3 70.4 -64.6 -13.8 -2.6 16.5 18.5 56 56 D Q T 3 S+ 0 0 91 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 0.489 91.0 80.9 -77.8 -3.2 -0.3 19.0 16.7 57 57 D H S < S- 0 0 25 -3,-2.1 2,-0.2 79,-0.0 79,-0.1 -0.845 71.6-144.1-107.4 139.5 1.2 15.9 14.9 58 58 D I > - 0 0 76 -2,-0.4 3,-1.8 1,-0.1 4,-0.5 -0.556 34.9-100.7 -93.3 167.3 -0.2 14.0 11.9 59 59 D D T >> S+ 0 0 128 1,-0.3 3,-1.5 2,-0.2 4,-0.5 0.859 119.8 60.7 -58.6 -38.4 0.0 10.2 11.6 60 60 D S H 3> S+ 0 0 60 1,-0.3 4,-0.6 2,-0.1 -1,-0.3 0.660 99.4 59.3 -63.0 -18.7 2.9 10.4 9.2 61 61 D Q H <> S+ 0 0 9 -3,-1.8 4,-2.9 2,-0.1 -1,-0.3 0.662 82.6 80.7 -84.8 -18.3 4.9 12.2 11.8 62 62 D K H <> S+ 0 0 112 -3,-1.5 4,-1.8 -4,-0.5 5,-0.2 0.963 99.0 39.5 -58.3 -52.8 4.8 9.4 14.5 63 63 D K H X S+ 0 0 130 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.873 115.9 53.2 -63.7 -35.4 7.6 7.3 13.0 64 64 D A H X S+ 0 0 8 -4,-0.6 4,-2.6 2,-0.2 -1,-0.2 0.833 104.4 54.3 -70.2 -34.6 9.6 10.5 12.1 65 65 D I H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.949 111.0 46.3 -61.4 -44.4 9.4 11.8 15.7 66 66 D E H X S+ 0 0 34 -4,-1.8 4,-2.1 -5,-0.2 -2,-0.2 0.907 111.3 52.8 -65.8 -40.1 10.9 8.4 16.8 67 67 D R H X S+ 0 0 14 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.932 106.6 52.3 -58.1 -45.8 13.5 8.6 14.1 68 68 D M H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.911 109.1 49.3 -61.0 -41.7 14.6 12.1 15.2 69 69 D K H X S+ 0 0 9 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.901 110.8 51.2 -63.0 -38.7 15.1 11.0 18.8 70 70 D D H X S+ 0 0 48 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.905 111.3 48.0 -60.4 -44.9 17.1 8.0 17.4 71 71 D T H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.888 108.3 53.3 -65.9 -40.9 19.3 10.4 15.4 72 72 D L H X S+ 0 0 1 -4,-2.5 4,-2.9 -5,-0.2 -1,-0.2 0.927 110.6 47.6 -63.9 -41.7 19.8 12.8 18.3 73 73 D R H X S+ 0 0 29 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.944 115.5 42.2 -63.2 -52.1 21.1 10.0 20.5 74 74 D I H X S+ 0 0 44 -4,-2.2 4,-1.9 2,-0.2 6,-0.2 0.884 114.8 52.5 -67.6 -33.0 23.5 8.5 18.0 75 75 D T H X>S+ 0 0 0 -4,-2.7 5,-2.0 -5,-0.2 4,-0.6 0.960 111.5 46.9 -61.6 -52.0 24.6 12.0 17.0 76 76 D Y H ><5S+ 0 0 3 -4,-2.9 3,-1.6 -5,-0.2 -2,-0.2 0.958 113.2 48.1 -48.4 -57.4 25.3 12.8 20.6 77 77 D L H 3<5S+ 0 0 30 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.741 113.5 45.4 -64.4 -30.3 27.2 9.6 21.2 78 78 D T H 3<5S- 0 0 65 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.433 105.9-125.4 -90.9 -0.6 29.4 9.8 18.1 79 79 D E T <<5 + 0 0 100 -3,-1.6 2,-0.3 -4,-0.6 -3,-0.2 0.878 46.5 175.7 56.4 40.7 30.2 13.5 18.8 80 80 D T < - 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0 0 31 -47,-0.5 -45,-2.6 -2,-0.2 2,-0.4 -0.180 43.2-123.4 -47.7 142.5 12.4 25.6 20.5 95 95 D S E -eF 49 88A 0 -7,-2.1 -7,-3.1 -47,-0.2 2,-0.3 -0.800 17.3-118.6-106.0 129.9 11.1 22.4 18.8 96 96 D I E + F 0 87A 0 -47,-3.1 -9,-0.3 -2,-0.4 -45,-0.2 -0.509 36.7 163.2 -74.9 124.0 13.2 20.4 16.2 97 97 D A E - 0 0 1 -11,-3.3 38,-2.8 1,-0.4 39,-0.7 0.684 69.8 -3.3-102.5 -35.6 11.6 20.1 12.7 98 98 D A E -GF 134 86A 0 -12,-1.8 -12,-2.3 36,-0.3 -1,-0.4 -0.983 59.3-154.8-156.6 158.9 14.7 19.0 10.8 99 99 D I E -GF 133 85A 0 34,-2.6 34,-2.7 -2,-0.3 2,-0.3 -0.975 5.6-165.5-137.5 147.4 18.4 18.5 11.3 100 100 D S E -GF 132 84A 4 -16,-2.3 -17,-3.1 -2,-0.3 -16,-0.6 -0.985 1.8-169.9-133.7 153.1 21.5 18.6 9.0 101 101 D M E -G 131 0A 0 30,-2.1 30,-2.4 -2,-0.3 2,-0.4 -0.998 6.4-159.4-136.9 133.4 25.1 17.4 9.3 102 102 D K E G 130 0A 125 -2,-0.4 28,-0.2 -21,-0.3 -21,-0.1 -0.912 360.0 360.0-118.6 150.3 28.0 18.1 7.0 103 103 D N 0 0 80 26,-2.7 26,-0.2 -2,-0.4 -1,-0.1 0.032 360.0 360.0-138.0 360.0 31.3 16.1 6.7 104 !* 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 0.0 105 1 E A 0 0 59 0, 0.0 138,-0.0 0, 0.0 7,-0.0 0.000 360.0 360.0 360.0 148.3 15.9 -11.9 -8.6 106 2 E P - 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