==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 05-NOV-03 1RD9 . COMPND 2 MOLECULE: CHOLERA TOXIN B PROTEIN (CTB); . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR J.C.PICKENS,D.D.MITCHELL,J.LIU,X.TAN,Z.ZHANG,C.L.VERLINDE, . 515 5 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20421.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 393 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 2.9 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 . 0 0.0 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 . 30 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 20.4 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 4 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 5 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 8 7 10 0 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 T 0 0 64 0, 0.0 7,-0.1 0, 0.0 138,-0.0 0.000 360.0 360.0 360.0 144.7 -24.0 -4.9 3.0 2 2 D P - 0 0 9 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.208 360.0-150.9 -58.0 149.5 -24.9 -7.4 5.7 3 3 D Q S S+ 0 0 80 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.516 73.4 16.7-100.9 -6.3 -26.4 -5.9 8.8 4 4 D N S > S- 0 0 62 1,-0.1 4,-2.0 147,-0.1 5,-0.2 -0.967 83.0 -97.1-159.2 168.2 -25.1 -8.6 11.3 5 5 D I H > S+ 0 0 3 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.814 117.0 55.7 -62.2 -35.1 -22.6 -11.4 11.7 6 6 D T H > S+ 0 0 63 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.938 109.9 44.1 -67.8 -42.1 -25.2 -14.2 10.8 7 7 D D H 4 S+ 0 0 85 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.868 115.4 49.6 -69.8 -36.8 -26.1 -12.6 7.4 8 8 D L H >< S+ 0 0 0 -4,-2.0 3,-1.7 1,-0.2 4,-0.3 0.940 108.8 51.7 -64.3 -47.3 -22.4 -12.0 6.7 9 9 D a H >< S+ 0 0 3 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.882 101.8 62.4 -59.6 -35.2 -21.4 -15.5 7.6 10 10 D A T 3< S+ 0 0 80 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.617 89.1 69.9 -68.3 -13.9 -24.1 -16.8 5.2 11 11 D E T < S+ 0 0 91 -3,-1.7 2,-0.3 -4,-0.4 -1,-0.3 0.602 93.3 71.7 -77.7 -10.4 -22.4 -15.2 2.2 12 12 D Y S X S- 0 0 53 -3,-1.7 3,-0.6 -4,-0.3 2,-0.2 -0.770 79.2-119.6-114.7 151.0 -19.5 -17.7 2.4 13 13 D H T 3 S+ 0 0 165 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.561 93.8 17.9 -78.2 151.8 -19.0 -21.4 1.6 14 14 D N T 3 S+ 0 0 90 1,-0.2 75,-2.4 -2,-0.2 76,-0.5 0.807 97.1 125.8 57.6 36.4 -17.9 -23.8 4.4 15 15 D T E < +A 88 0A 28 -3,-0.6 2,-0.3 73,-0.3 73,-0.2 -0.843 31.9 176.3-120.4 160.6 -18.9 -21.4 7.3 16 16 D Q E -A 87 0A 71 71,-1.9 71,-2.6 -2,-0.3 2,-0.4 -0.972 28.4-114.2-151.4 159.4 -21.0 -21.6 10.4 17 17 D I E -A 86 0A 45 -2,-0.3 2,-0.4 69,-0.2 69,-0.2 -0.808 20.8-165.3 -90.9 134.5 -22.0 -19.6 13.4 18 18 D H E -A 85 0A 44 67,-2.5 67,-2.4 -2,-0.4 2,-0.6 -0.981 11.8-148.4-112.0 130.8 -21.0 -20.6 16.9 19 19 D T E +A 84 0A 73 -2,-0.4 65,-0.2 65,-0.2 64,-0.1 -0.923 28.5 160.2-100.7 118.6 -22.9 -18.8 19.7 20 20 D L E - 0 0 22 63,-2.5 63,-0.2 -2,-0.6 64,-0.2 0.831 16.9-173.3-101.4 -50.3 -20.7 -18.4 22.8 21 21 D N E + 0 0 79 62,-1.4 2,-0.3 61,-0.8 62,-0.2 0.905 58.1 97.4 44.8 49.5 -22.2 -15.6 24.9 22 22 D D E S-A 82 0A 62 60,-1.6 60,-2.5 58,-0.1 -1,-0.2 -0.977 79.8 -98.0-156.6 155.8 -19.2 -15.9 27.1 23 23 D K - 0 0 64 -2,-0.3 20,-0.4 58,-0.3 2,-0.3 -0.364 54.1 -87.7 -72.1 161.1 -15.8 -14.3 27.7 24 24 D I - 0 0 3 56,-0.5 18,-0.2 51,-0.2 3,-0.1 -0.563 31.8-158.0 -71.5 133.5 -12.7 -15.9 26.2 25 25 D F S S+ 0 0 63 16,-2.4 494,-0.8 -2,-0.3 2,-0.3 0.886 72.5 6.3 -80.1 -42.9 -11.1 -18.5 28.5 26 26 D S E -BC 41 518A 13 15,-1.5 15,-1.9 492,-0.2 2,-0.4 -0.995 58.0-157.4-146.6 148.7 -7.6 -18.5 27.1 27 27 D Y E +BC 40 517A 0 490,-2.1 490,-2.8 -2,-0.3 2,-0.4 -0.998 15.2 179.1-127.3 125.8 -5.7 -16.5 24.5 28 28 D T E +BC 39 516A 7 11,-2.5 11,-2.5 -2,-0.4 2,-0.3 -0.986 2.3 178.3-128.3 138.2 -2.5 -17.8 22.8 29 29 D E E -BC 38 515A 3 486,-2.1 486,-2.5 -2,-0.4 2,-0.4 -0.990 7.7-161.4-140.3 151.9 -0.3 -16.3 20.2 30 30 D S E - C 0 514A 6 7,-2.0 7,-0.5 -2,-0.3 484,-0.3 -0.979 22.1-172.9-134.8 141.5 2.8 -17.5 18.4 31 31 D L + 0 0 4 482,-3.1 5,-0.2 -2,-0.4 483,-0.2 0.238 49.3 130.0-111.1 8.3 5.7 -15.8 16.5 32 32 D A S > S- 0 0 0 481,-0.8 3,-2.4 3,-0.4 -2,-0.1 -0.367 73.6 -88.2 -65.4 142.4 7.1 -19.2 15.5 33 33 D G T 3 S+ 0 0 13 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 -0.276 111.1 5.1 -62.5 129.4 7.9 -19.4 11.8 34 34 D K T 3 S+ 0 0 145 -3,-0.1 -1,-0.3 19,-0.0 18,-0.1 0.430 122.9 74.4 74.6 3.6 4.9 -20.7 9.7 35 35 D R < + 0 0 53 -3,-2.4 2,-1.6 2,-0.1 -3,-0.4 -0.200 50.8 143.8-133.4 40.2 2.8 -20.6 12.9 36 36 D E + 0 0 2 -5,-0.2 2,-0.3 17,-0.1 -5,-0.2 -0.651 43.7 113.3 -80.5 89.3 2.2 -16.9 13.2 37 37 D M - 0 0 3 -2,-1.6 -7,-2.0 -7,-0.5 2,-0.3 -0.875 60.6-121.8-151.3 170.1 -1.3 -17.4 14.5 38 38 D A E -BD 29 50A 0 12,-1.2 12,-2.5 -2,-0.3 2,-0.4 -0.947 16.7-163.8-126.8 149.4 -3.6 -17.0 17.5 39 39 D I E -BD 28 49A 2 -11,-2.5 -11,-2.5 -2,-0.3 2,-0.3 -1.000 7.6-174.0-130.5 132.2 -5.7 -19.6 19.3 40 40 D I E -BD 27 48A 1 8,-2.9 8,-2.7 -2,-0.4 2,-0.3 -0.925 1.3-168.6-122.0 154.2 -8.6 -18.9 21.6 41 41 D T E -BD 26 47A 23 -15,-1.9 -16,-2.4 -2,-0.3 -15,-1.5 -0.945 10.6-145.2-134.0 162.2 -10.7 -21.2 23.8 42 42 D F > - 0 0 2 4,-1.9 3,-2.4 -2,-0.3 -18,-0.1 -0.808 35.5-105.4-119.1 160.3 -13.9 -20.9 25.8 43 43 D K T 3 S+ 0 0 152 -20,-0.4 -19,-0.1 1,-0.3 -1,-0.0 0.707 117.5 66.1 -62.4 -20.3 -14.7 -22.7 29.1 44 44 D N T 3 S- 0 0 114 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.478 122.4-104.3 -77.5 -4.3 -17.0 -25.1 27.2 45 45 D G S < S+ 0 0 55 -3,-2.4 -2,-0.1 1,-0.3 2,-0.1 0.317 70.8 147.7 102.9 -7.3 -13.9 -26.5 25.4 46 46 D A - 0 0 27 -5,-0.0 -4,-1.9 47,-0.0 2,-0.4 -0.410 28.2-163.9 -65.8 133.6 -14.4 -24.8 22.1 47 47 D T E +D 41 0A 32 -6,-0.2 47,-0.6 -2,-0.1 2,-0.3 -0.984 10.1 176.3-123.0 136.3 -11.1 -23.9 20.3 48 48 D F E -De 40 94A 7 -8,-2.7 -8,-2.9 -2,-0.4 2,-0.3 -0.971 11.2-152.0-137.9 151.7 -10.7 -21.5 17.4 49 49 D Q E -De 39 95A 4 45,-2.3 47,-3.0 -2,-0.3 2,-0.6 -0.869 18.8-140.0-119.2 154.8 -7.8 -20.1 15.4 50 50 D V E -D 38 0A 1 -12,-2.5 -12,-1.2 -2,-0.3 47,-0.1 -0.987 48.5-122.0 -99.9 117.7 -6.9 -17.0 13.5 51 51 D E - 0 0 21 -2,-0.6 3,-0.1 45,-0.3 -16,-0.1 -0.230 19.0 -99.3 -60.9 148.9 -5.1 -18.7 10.6 52 52 D V - 0 0 33 -18,-0.1 -1,-0.1 1,-0.1 -15,-0.1 -0.441 54.5 -97.1 -54.4 133.1 -1.6 -18.0 9.5 53 53 D P + 0 0 32 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.349 65.2 153.0 -58.5 133.6 -1.8 -15.6 6.6 54 54 D G > - 0 0 21 -3,-0.1 3,-1.9 4,-0.1 8,-0.0 -0.829 60.6 -72.2-151.0-171.6 -1.5 -17.6 3.4 55 55 D S T 3 S+ 0 0 131 1,-0.3 0, 0.0 -2,-0.2 0, 0.0 0.578 118.4 72.0 -73.1 -7.3 -2.4 -17.8 -0.3 56 56 D Q T 3 S+ 0 0 90 2,-0.1 2,-0.4 0, 0.0 -1,-0.3 0.514 90.7 77.0 -74.8 -9.7 -6.1 -18.5 0.7 57 57 D H S < S- 0 0 15 -3,-1.9 2,-0.1 79,-0.0 79,-0.1 -0.889 76.4-138.0-108.4 134.4 -6.2 -14.8 1.7 58 58 D I >> - 0 0 67 -2,-0.4 3,-1.8 1,-0.1 4,-0.8 -0.419 35.6 -98.6 -82.9 165.1 -6.5 -11.8 -0.6 59 59 D D H >> S+ 0 0 141 1,-0.3 3,-1.4 2,-0.2 4,-0.6 0.895 121.7 55.8 -52.1 -43.1 -4.5 -8.7 0.0 60 60 D S H 3> S+ 0 0 53 1,-0.3 4,-0.7 2,-0.2 -1,-0.3 0.728 101.6 58.4 -67.9 -20.3 -7.3 -6.9 1.7 61 61 D Q H <> S+ 0 0 9 -3,-1.8 4,-2.3 1,-0.2 -1,-0.3 0.717 88.6 74.8 -78.4 -22.4 -7.7 -9.6 4.3 62 62 D K H S+ 0 0 0 -4,-2.8 5,-1.9 -5,-0.2 4,-0.7 0.919 110.9 47.9 -59.0 -46.7 -11.4 -8.8 24.3 76 76 D Y H ><5S+ 0 0 19 -4,-2.5 3,-0.9 -5,-0.2 -2,-0.2 0.942 112.7 46.6 -57.1 -50.8 -9.6 -11.5 26.3 77 77 D L H 3<5S+ 0 0 26 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.796 116.2 44.9 -67.7 -29.8 -7.9 -8.9 28.7 78 78 D T H 3<5S- 0 0 66 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.463 106.0-126.5 -89.8 -5.6 -11.1 -7.0 29.2 79 79 D E T <<5 + 0 0 121 -3,-0.9 2,-0.2 -4,-0.7 -3,-0.2 0.813 44.6 177.5 61.1 33.5 -13.2 -10.1 29.7 80 80 D A < - 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0 0 8 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.136 360.0-160.2 -68.7 147.4 -15.1 22.8 10.8 107 3 E Q S S+ 0 0 77 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.492 74.1 16.2 -98.0 -11.1 -15.4 23.2 14.5 108 4 E N S > S- 0 0 63 147,-0.1 4,-2.1 1,-0.0 5,-0.2 -0.968 81.9 -98.3-157.3 168.8 -17.8 20.3 15.1 109 5 E I H > S+ 0 0 5 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.798 116.2 55.7 -63.3 -34.1 -19.2 17.1 13.6 110 6 E T H > S+ 0 0 64 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.939 109.9 44.2 -69.4 -45.1 -22.4 18.7 12.4 111 7 E D H 4 S+ 0 0 86 1,-0.2 4,-0.4 2,-0.2 -2,-0.2 0.900 115.2 50.3 -64.4 -39.0 -20.7 21.4 10.4 112 8 E L H >< S+ 0 0 0 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.937 108.8 50.9 -61.5 -48.2 -18.2 18.8 9.0 113 9 E b H >< S+ 0 0 4 -4,-2.4 3,-1.7 1,-0.3 -1,-0.2 0.866 102.2 61.8 -59.9 -37.9 -21.0 16.5 8.0 114 10 E A T 3< S+ 0 0 84 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.574 88.6 72.0 -68.5 -9.0 -22.8 19.4 6.2 115 11 E E T < S+ 0 0 92 -3,-1.6 2,-0.3 -4,-0.4 -1,-0.3 0.558 95.0 65.5 -80.9 -7.3 -19.8 19.7 3.8 116 12 E Y S X S- 0 0 50 -3,-1.7 3,-0.5 -4,-0.2 2,-0.2 -0.832 78.6-122.9-119.9 150.6 -20.7 16.5 2.1 117 13 E H T 3 S+ 0 0 166 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.490 91.6 25.8 -81.3 160.4 -23.6 15.2 -0.0 118 14 E N T 3 S+ 0 0 94 1,-0.2 75,-2.3 -2,-0.2 76,-0.5 0.788 96.8 122.6 56.3 35.1 -25.6 12.1 1.0 119 15 E T E < +H 192 0A 27 -3,-0.5 2,-0.3 73,-0.3 73,-0.2 -0.852 34.1 175.7-122.4 159.8 -24.9 12.6 4.7 120 16 E Q E -H 191 0A 73 71,-2.0 71,-2.6 -2,-0.3 2,-0.4 -0.979 29.1-115.3-152.5 159.3 -26.8 13.0 7.8 121 17 E I E -H 190 0A 47 -2,-0.3 2,-0.5 69,-0.2 69,-0.2 -0.822 21.3-164.4 -92.6 129.8 -26.3 13.2 11.6 122 18 E H E -H 189 0A 47 67,-2.6 67,-2.3 -2,-0.4 2,-0.6 -0.976 11.5-148.6-104.5 129.3 -27.7 10.5 13.8 123 19 E T E +H 188 0A 74 -2,-0.5 65,-0.2 65,-0.2 64,-0.1 -0.908 28.8 159.4-100.3 121.5 -27.8 11.5 17.5 124 20 E L E - 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