==== 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 1RDP . 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) . 20535.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 389 75.5 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 . 168 32.6 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 . 28 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 8.9 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 0 1 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 9 1 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 77 0, 0.0 138,-0.0 0, 0.0 7,-0.0 0.000 360.0 360.0 360.0 26.0 -23.9 -4.7 3.4 2 2 D P - 0 0 9 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.305 360.0-148.0 -60.3 150.2 -25.0 -7.3 5.9 3 3 D Q S S+ 0 0 82 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.535 73.6 15.3-100.0 -6.3 -26.5 -5.9 9.1 4 4 D N S > S- 0 0 64 1,-0.1 4,-2.1 147,-0.1 5,-0.2 -0.970 82.0 -97.3-160.2 168.5 -25.3 -8.6 11.5 5 5 D I H > S+ 0 0 4 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.824 116.7 55.3 -63.4 -34.9 -22.8 -11.4 11.9 6 6 D T H > S+ 0 0 64 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.936 110.5 44.3 -67.4 -43.0 -25.3 -14.1 11.0 7 7 D D H 4 S+ 0 0 85 2,-0.2 4,-0.5 1,-0.2 -2,-0.2 0.888 115.0 50.1 -67.9 -35.4 -26.2 -12.6 7.7 8 8 D L H >< S+ 0 0 1 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.943 109.3 50.6 -66.0 -46.1 -22.5 -11.9 6.9 9 9 D a H >< S+ 0 0 3 -4,-2.6 3,-1.8 1,-0.3 -1,-0.2 0.875 101.0 63.7 -62.0 -35.1 -21.5 -15.5 7.8 10 10 D A T 3< S+ 0 0 82 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.671 88.9 70.2 -64.6 -18.5 -24.2 -16.8 5.4 11 11 D E T < S+ 0 0 91 -3,-1.6 2,-0.3 -4,-0.5 -1,-0.3 0.540 92.5 70.7 -74.8 -7.9 -22.5 -15.2 2.4 12 12 D Y S X S- 0 0 50 -3,-1.8 3,-0.6 -4,-0.2 2,-0.1 -0.865 79.6-119.7-119.0 145.1 -19.6 -17.7 2.6 13 13 D H T 3 S+ 0 0 161 -2,-0.3 -2,-0.1 1,-0.2 -1,-0.0 -0.436 93.8 21.0 -70.6 153.4 -19.2 -21.4 1.9 14 14 D N T 3 S+ 0 0 92 1,-0.2 75,-2.4 -2,-0.1 76,-0.5 0.819 96.2 126.8 59.7 35.1 -18.1 -23.8 4.7 15 15 D T E < +A 88 0A 29 -3,-0.6 2,-0.3 73,-0.3 73,-0.2 -0.840 31.7 176.0-119.1 160.1 -19.1 -21.5 7.5 16 16 D Q E -A 87 0A 74 71,-1.9 71,-2.5 -2,-0.3 2,-0.4 -0.975 29.0-115.9-150.1 158.7 -21.3 -21.7 10.6 17 17 D I E -A 86 0A 47 -2,-0.3 2,-0.5 69,-0.2 69,-0.2 -0.815 20.9-163.0 -89.8 134.1 -22.2 -19.5 13.6 18 18 D H E -A 85 0A 42 67,-2.7 67,-2.4 -2,-0.4 2,-0.6 -0.982 10.6-149.1-108.8 128.8 -21.2 -20.6 17.1 19 19 D T E +A 84 0A 75 -2,-0.5 65,-0.2 65,-0.2 64,-0.1 -0.897 28.6 160.0 -99.9 116.5 -23.1 -18.9 19.9 20 20 D L E - 0 0 22 63,-2.6 63,-0.2 -2,-0.6 64,-0.2 0.843 17.5-172.9-100.3 -49.5 -20.9 -18.5 23.0 21 21 D N E + 0 0 89 62,-1.4 2,-0.3 61,-0.7 62,-0.2 0.915 57.8 96.0 44.6 48.8 -22.4 -15.7 25.1 22 22 D D E S-A 82 0A 31 60,-1.7 60,-2.6 58,-0.1 -1,-0.2 -0.984 79.5 -97.0-157.1 156.6 -19.3 -16.0 27.3 23 23 D K - 0 0 72 -2,-0.3 20,-0.4 58,-0.3 2,-0.3 -0.353 53.4 -88.5 -72.3 157.4 -15.9 -14.4 27.9 24 24 D I - 0 0 2 56,-0.5 18,-0.2 51,-0.2 -1,-0.1 -0.556 32.0-160.5 -66.4 133.4 -12.8 -16.0 26.4 25 25 D F S S+ 0 0 83 16,-2.3 494,-0.6 -2,-0.3 2,-0.3 0.871 71.7 9.5 -84.1 -40.9 -11.3 -18.6 28.7 26 26 D S E -BC 41 518A 13 15,-1.8 15,-1.9 492,-0.2 2,-0.4 -0.994 58.0-161.0-143.4 147.8 -7.8 -18.7 27.3 27 27 D Y E +BC 40 517A 0 490,-2.1 490,-2.8 -2,-0.3 2,-0.4 -1.000 14.0 179.5-130.0 126.1 -5.8 -16.6 24.7 28 28 D T E +BC 39 516A 7 11,-2.5 11,-2.3 -2,-0.4 2,-0.3 -0.982 2.3 179.4-128.1 137.0 -2.7 -18.0 23.0 29 29 D E E -BC 38 515A 3 486,-2.3 486,-2.2 -2,-0.4 2,-0.4 -0.997 7.3-160.9-140.8 149.5 -0.5 -16.4 20.5 30 30 D S E - C 0 514A 6 7,-2.1 7,-0.5 -2,-0.3 484,-0.3 -0.970 23.0-174.2-132.2 140.2 2.6 -17.5 18.7 31 31 D L + 0 0 4 482,-3.1 5,-0.2 -2,-0.4 483,-0.2 0.249 49.7 129.4-108.0 7.1 5.5 -15.9 16.8 32 32 D A S > S- 0 0 0 481,-0.8 3,-2.3 3,-0.4 -2,-0.1 -0.344 74.1 -87.2 -66.2 142.5 7.0 -19.3 15.8 33 33 D G T 3 S+ 0 0 14 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.259 110.9 4.4 -58.1 131.2 7.7 -19.5 12.0 34 34 D K T 3 S+ 0 0 148 -3,-0.1 -1,-0.3 1,-0.0 18,-0.1 0.421 122.3 75.4 71.0 -0.3 4.7 -20.7 9.9 35 35 D R < + 0 0 61 -3,-2.3 2,-1.6 2,-0.1 -3,-0.4 -0.186 50.4 144.9-129.7 43.1 2.6 -20.7 13.1 36 36 D E + 0 0 8 -5,-0.2 2,-0.3 17,-0.1 -5,-0.2 -0.628 43.4 115.9 -82.2 86.7 2.1 -17.0 13.5 37 37 D M - 0 0 3 -2,-1.6 -7,-2.1 -7,-0.5 2,-0.3 -0.874 60.1-124.5-147.4 168.1 -1.4 -17.4 14.8 38 38 D A E -BD 29 50A 0 12,-1.1 12,-2.6 -2,-0.3 2,-0.4 -0.947 17.5-166.3-125.4 150.0 -3.8 -17.0 17.7 39 39 D I E -BD 28 49A 2 -11,-2.3 -11,-2.5 -2,-0.3 2,-0.3 -0.998 6.3-174.4-131.5 133.3 -5.9 -19.6 19.5 40 40 D I E -BD 27 48A 1 8,-2.6 8,-2.8 -2,-0.4 2,-0.3 -0.936 1.8-168.0-124.1 152.3 -8.7 -19.0 21.9 41 41 D T E -BD 26 47A 22 -15,-1.9 -16,-2.3 -2,-0.3 -15,-1.8 -0.950 11.4-142.8-131.7 162.0 -10.9 -21.3 24.0 42 42 D F > - 0 0 2 4,-1.9 3,-2.5 -2,-0.3 -18,-0.1 -0.754 37.3-102.5-114.3 161.3 -14.0 -21.0 26.0 43 43 D K T 3 S+ 0 0 160 -20,-0.4 -19,-0.1 1,-0.3 -1,-0.0 0.720 120.4 64.5 -63.8 -18.6 -14.7 -22.8 29.3 44 44 D N T 3 S- 0 0 113 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.431 121.1-107.1 -77.8 0.7 -16.9 -25.3 27.4 45 45 D G < + 0 0 49 -3,-2.5 -2,-0.1 1,-0.3 -1,-0.0 0.238 68.6 149.4 92.5 -10.6 -13.7 -26.5 25.5 46 46 D A - 0 0 28 -5,-0.1 -4,-1.9 1,-0.1 2,-0.4 -0.332 29.1-161.4 -62.0 134.0 -14.6 -24.9 22.2 47 47 D T E +D 41 0A 28 -6,-0.2 47,-0.7 -3,-0.1 2,-0.3 -0.969 12.2 178.0-127.3 136.1 -11.4 -23.9 20.4 48 48 D F E -De 40 94A 3 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.3 -0.973 10.4-151.9-139.3 148.4 -10.9 -21.5 17.6 49 49 D Q E -De 39 95A 2 45,-2.3 47,-3.1 -2,-0.3 2,-0.6 -0.855 18.5-140.9-114.1 154.2 -8.0 -20.1 15.6 50 50 D V E -D 38 0A 1 -12,-2.6 -12,-1.1 -2,-0.3 47,-0.1 -0.988 48.2-122.1 -99.8 119.8 -7.1 -17.0 13.7 51 51 D E - 0 0 19 -2,-0.6 3,-0.1 45,-0.3 -16,-0.1 -0.180 19.0-100.2 -65.5 151.1 -5.3 -18.7 10.8 52 52 D V - 0 0 31 -18,-0.1 -15,-0.1 1,-0.1 -1,-0.1 -0.484 54.0 -97.4 -57.2 132.9 -1.8 -18.0 9.8 53 53 D P + 0 0 48 0, 0.0 2,-0.2 0, 0.0 -17,-0.1 -0.390 65.6 147.0 -60.4 134.8 -1.9 -15.5 6.8 54 54 D G > - 0 0 23 4,-0.1 3,-2.0 -3,-0.1 8,-0.0 -0.825 62.7 -66.3-154.6-169.5 -1.6 -17.4 3.6 55 55 D S T 3 S+ 0 0 131 1,-0.3 0, 0.0 -2,-0.2 0, 0.0 0.623 119.2 70.1 -71.5 -9.8 -2.6 -17.8 -0.1 56 56 D Q T 3 S+ 0 0 93 2,-0.1 2,-0.4 0, 0.0 -1,-0.3 0.540 92.4 75.3 -76.4 -8.5 -6.2 -18.5 0.9 57 57 D H S < S- 0 0 16 -3,-2.0 2,-0.1 79,-0.0 79,-0.1 -0.902 75.8-139.6-108.6 133.9 -6.3 -14.8 1.9 58 58 D I >> - 0 0 66 -2,-0.4 3,-1.7 1,-0.1 4,-0.7 -0.443 37.0 -98.6 -81.4 163.8 -6.6 -11.8 -0.4 59 59 D D H >> S+ 0 0 138 1,-0.3 3,-1.3 2,-0.2 4,-0.7 0.854 121.4 57.9 -53.2 -41.0 -4.6 -8.7 0.4 60 60 D S H 3> S+ 0 0 54 1,-0.3 4,-0.7 2,-0.2 -1,-0.3 0.732 100.9 58.4 -65.2 -21.6 -7.5 -6.8 2.0 61 61 D Q H <> S+ 0 0 10 -3,-1.7 4,-2.4 1,-0.2 -1,-0.3 0.715 89.5 74.1 -76.4 -24.6 -7.8 -9.7 4.5 62 62 D K H S+ 0 0 0 -4,-2.6 5,-1.9 -5,-0.2 4,-0.7 0.921 111.0 46.7 -60.1 -46.7 -11.6 -9.0 24.6 76 76 D Y H ><5S+ 0 0 23 -4,-2.5 3,-1.1 -5,-0.2 -2,-0.2 0.953 113.2 47.3 -57.1 -51.5 -9.7 -11.6 26.6 77 77 D L H 3<5S+ 0 0 39 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.776 116.1 43.7 -68.8 -27.4 -8.0 -9.1 28.9 78 78 D T H 3<5S- 0 0 77 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.436 106.2-124.2 -96.1 0.2 -11.3 -7.1 29.5 79 79 D E T <<5 + 0 0 120 -3,-1.1 2,-0.2 -4,-0.7 -3,-0.2 0.803 45.4 177.6 60.2 32.1 -13.4 -10.2 30.0 80 80 D A < - 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0 0 9 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.290 360.0-154.7 -58.1 146.1 -15.1 22.7 11.4 107 3 E Q S S+ 0 0 74 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.514 73.5 16.5 -98.6 -10.0 -15.5 23.1 15.1 108 4 E N S > S- 0 0 61 1,-0.1 4,-2.2 147,-0.1 5,-0.2 -0.973 81.2-100.4-157.3 168.5 -17.9 20.3 15.6 109 5 E I H > S+ 0 0 4 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.812 114.9 56.7 -66.1 -31.8 -19.3 17.1 14.0 110 6 E T H > S+ 0 0 63 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.934 110.1 44.0 -68.3 -44.7 -22.6 18.7 12.8 111 7 E D H 4 S+ 0 0 91 1,-0.2 4,-0.4 2,-0.2 -2,-0.2 0.911 114.9 49.9 -66.4 -40.6 -20.8 21.4 10.8 112 8 E L H >< S+ 0 0 0 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.937 108.8 52.3 -59.4 -45.8 -18.3 18.9 9.5 113 9 E b H >< S+ 0 0 4 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.868 101.1 61.5 -60.9 -37.0 -21.1 16.5 8.4 114 10 E A T 3< S+ 0 0 80 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.581 87.1 73.3 -70.8 -10.4 -22.9 19.3 6.5 115 11 E E T < S+ 0 0 95 -3,-1.6 2,-0.3 -4,-0.4 -1,-0.3 0.531 94.2 68.0 -76.2 -5.8 -19.9 19.7 4.1 116 12 E Y S X S- 0 0 50 -3,-1.6 3,-0.5 -4,-0.2 2,-0.2 -0.844 79.2-123.3-120.5 148.7 -20.8 16.5 2.4 117 13 E H T 3 S+ 0 0 166 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.532 91.8 24.4 -79.8 156.1 -23.7 15.2 0.3 118 14 E N T 3 S+ 0 0 93 1,-0.2 75,-2.2 -2,-0.2 76,-0.5 0.818 97.2 121.6 60.3 32.8 -25.8 12.2 1.3 119 15 E T E < +H 192 0A 27 -3,-0.5 2,-0.3 73,-0.3 73,-0.2 -0.859 34.0 174.6-118.1 161.9 -25.0 12.6 5.0 120 16 E Q E -H 191 0A 70 71,-2.0 71,-2.5 -2,-0.3 2,-0.4 -0.972 30.0-113.3-154.1 161.4 -26.9 13.1 8.2 121 17 E I E -H 190 0A 44 -2,-0.3 2,-0.5 69,-0.2 69,-0.2 -0.782 22.0-165.0 -91.4 132.5 -26.4 13.3 11.9 122 18 E H E -H 189 0A 44 67,-2.6 67,-2.3 -2,-0.4 2,-0.6 -0.980 12.1-148.1-109.4 131.7 -27.8 10.6 14.2 123 19 E T E +H 188 0A 74 -2,-0.5 65,-0.2 65,-0.2 64,-0.1 -0.900 29.1 159.7-102.8 121.2 -27.9 11.5 17.8 124 20 E L E - 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