==== 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 04-NOV-03 1RCV . 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) . 20566.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 394 76.5 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 . 169 32.8 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 . 29 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 20.2 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 4 1 0 0 0 0 0 0 0 0 0 0 0 2 0 3 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 7 8 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 91 0, 0.0 7,-0.1 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 75.2 -24.5 -5.7 2.4 2 2 D P - 0 0 7 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.068 360.0-161.9 -65.4 150.8 -25.0 -7.6 5.7 3 3 D Q S S+ 0 0 78 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.438 74.0 20.1-106.1 -4.2 -26.3 -6.1 8.9 4 4 D N S > S- 0 0 64 1,-0.1 4,-2.1 147,-0.1 5,-0.2 -0.977 82.8 -99.1-158.3 168.8 -25.1 -8.7 11.3 5 5 D I H > S+ 0 0 4 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.814 116.2 56.6 -62.7 -33.1 -22.6 -11.5 11.7 6 6 D T H > S+ 0 0 64 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.937 110.6 43.1 -67.3 -44.1 -25.2 -14.3 10.8 7 7 D D H 4 S+ 0 0 84 2,-0.2 4,-0.3 1,-0.2 -2,-0.2 0.863 115.3 50.4 -68.7 -34.9 -26.0 -12.8 7.4 8 8 D L H >< S+ 0 0 1 -4,-2.1 3,-1.8 1,-0.2 4,-0.3 0.952 109.0 51.3 -65.2 -47.0 -22.3 -12.1 6.8 9 9 D a H >< S+ 0 0 3 -4,-2.8 3,-1.6 1,-0.3 -2,-0.2 0.867 102.0 62.1 -58.8 -35.3 -21.4 -15.7 7.6 10 10 D A T 3< S+ 0 0 80 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.578 88.8 70.2 -72.4 -10.0 -24.0 -17.0 5.3 11 11 D E T < S+ 0 0 80 -3,-1.8 2,-0.3 -4,-0.3 -1,-0.3 0.576 93.3 71.0 -80.5 -8.6 -22.3 -15.4 2.2 12 12 D Y S X S- 0 0 54 -3,-1.6 3,-0.5 -4,-0.3 2,-0.2 -0.760 79.5-119.2-115.1 155.0 -19.4 -17.9 2.4 13 13 D H T 3 S+ 0 0 164 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.608 93.7 18.4 -83.0 150.1 -19.0 -21.6 1.7 14 14 D N T 3 S+ 0 0 91 -2,-0.2 75,-2.5 1,-0.2 76,-0.5 0.812 96.9 125.6 61.2 34.7 -17.9 -23.9 4.5 15 15 D T E < +A 88 0A 28 -3,-0.5 2,-0.3 73,-0.3 73,-0.2 -0.822 31.8 175.8-119.0 164.3 -18.9 -21.6 7.4 16 16 D Q E -A 87 0A 72 71,-2.0 71,-2.7 -2,-0.3 2,-0.4 -0.976 28.5-113.6-157.6 158.1 -21.0 -21.8 10.4 17 17 D I E -A 86 0A 50 -2,-0.3 2,-0.4 69,-0.2 69,-0.2 -0.802 20.6-165.9 -92.7 132.8 -22.0 -19.7 13.4 18 18 D H E -A 85 0A 49 67,-2.5 67,-2.5 -2,-0.4 2,-0.6 -0.985 12.1-148.5-109.9 131.5 -21.0 -20.7 17.0 19 19 D T E +A 84 0A 74 -2,-0.4 65,-0.3 65,-0.2 64,-0.1 -0.913 27.9 160.9-102.6 120.7 -22.8 -18.9 19.7 20 20 D L E - 0 0 21 63,-2.7 63,-0.2 -2,-0.6 64,-0.2 0.828 17.3-172.7-104.3 -48.6 -20.7 -18.5 22.8 21 21 D N E + 0 0 67 62,-1.3 2,-0.3 61,-0.8 62,-0.2 0.898 58.6 98.5 42.2 51.8 -22.2 -15.7 24.9 22 22 D D E S-A 82 0A 35 60,-1.7 60,-2.6 58,-0.1 -1,-0.2 -0.983 78.7 -98.5-157.1 153.8 -19.1 -16.0 27.1 23 23 D K - 0 0 89 -2,-0.3 20,-0.4 58,-0.3 2,-0.3 -0.350 53.4 -88.5 -70.2 159.6 -15.7 -14.4 27.8 24 24 D I - 0 0 5 56,-0.5 18,-0.2 51,-0.2 3,-0.1 -0.546 31.6-158.6 -71.7 134.5 -12.6 -16.0 26.3 25 25 D F S S+ 0 0 90 16,-2.7 494,-0.7 1,-0.3 2,-0.3 0.882 72.0 5.3 -83.3 -42.0 -11.1 -18.6 28.6 26 26 D S E -BC 41 518A 13 15,-1.4 15,-1.8 492,-0.2 2,-0.4 -0.997 58.2-156.5-145.2 150.1 -7.6 -18.6 27.2 27 27 D Y E -BC 40 517A 0 490,-2.2 490,-2.6 -2,-0.3 2,-0.4 -0.995 14.7-177.7-127.9 124.1 -5.6 -16.6 24.6 28 28 D T E -BC 39 516A 7 11,-2.5 11,-2.2 -2,-0.4 2,-0.4 -0.975 1.9-178.5-126.5 138.2 -2.5 -18.0 22.9 29 29 D E E -BC 38 515A 5 486,-2.2 486,-2.4 -2,-0.4 2,-0.4 -0.993 5.3-164.5-140.5 140.5 -0.2 -16.3 20.4 30 30 D S E -BC 37 514A 5 7,-2.3 7,-0.5 -2,-0.4 484,-0.3 -0.976 21.5-176.8-129.0 141.2 2.8 -17.6 18.5 31 31 D L + 0 0 4 482,-3.0 5,-0.2 -2,-0.4 483,-0.1 0.227 48.1 128.3-110.9 10.5 5.7 -16.0 16.6 32 32 D A S > S- 0 0 0 481,-0.7 3,-2.2 3,-0.5 -2,-0.1 -0.396 74.2 -85.1 -71.5 147.5 7.2 -19.3 15.6 33 33 D G T 3 S+ 0 0 13 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.278 112.0 3.7 -61.9 127.2 7.9 -19.6 11.8 34 34 D K T 3 S+ 0 0 152 -3,-0.1 -1,-0.3 1,-0.0 18,-0.1 0.418 123.1 74.7 75.3 4.0 4.9 -20.9 9.8 35 35 D R < + 0 0 53 -3,-2.2 2,-1.6 16,-0.1 -3,-0.5 -0.166 50.1 144.1-135.0 42.7 2.8 -20.8 13.0 36 36 D E + 0 0 8 -5,-0.2 2,-0.3 17,-0.1 -5,-0.2 -0.632 44.1 113.2 -83.1 89.3 2.3 -17.0 13.3 37 37 D M E -B 30 0A 5 -2,-1.6 -7,-2.3 -7,-0.5 2,-0.3 -0.874 60.7-122.4-152.4 172.1 -1.2 -17.5 14.7 38 38 D A E -BD 29 50A 1 12,-1.2 12,-2.2 -2,-0.3 2,-0.4 -0.936 16.8-163.9-127.5 150.1 -3.6 -17.1 17.6 39 39 D I E -BD 28 49A 2 -11,-2.2 -11,-2.5 -2,-0.3 2,-0.3 -0.999 7.2-172.9-133.3 132.7 -5.7 -19.7 19.4 40 40 D I E -BD 27 48A 1 8,-2.6 8,-2.7 -2,-0.4 2,-0.3 -0.914 0.9-168.7-122.2 152.1 -8.6 -19.0 21.7 41 41 D T E -BD 26 47A 22 -15,-1.8 -16,-2.7 -2,-0.3 -15,-1.4 -0.933 10.1-146.0-132.4 162.2 -10.7 -21.3 23.9 42 42 D F > - 0 0 2 4,-1.7 3,-2.3 -2,-0.3 -18,-0.1 -0.850 35.2-106.4-120.7 161.2 -13.8 -21.1 25.9 43 43 D K T 3 S+ 0 0 152 -20,-0.4 -19,-0.1 1,-0.3 -1,-0.0 0.735 115.9 69.7 -66.1 -18.8 -14.7 -22.8 29.1 44 44 D N T 3 S- 0 0 108 2,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.464 121.4-104.5 -73.9 0.8 -17.1 -25.1 27.2 45 45 D G S < S+ 0 0 56 -3,-2.3 2,-0.2 1,-0.3 -2,-0.1 0.334 72.6 145.0 96.0 -5.5 -14.0 -26.7 25.6 46 46 D A - 0 0 23 -4,-0.0 -4,-1.7 47,-0.0 2,-0.4 -0.453 29.8-163.3 -70.9 136.3 -14.3 -25.0 22.2 47 47 D T E +D 41 0A 34 -6,-0.2 47,-0.6 -2,-0.2 2,-0.3 -0.965 9.5 177.8-122.5 136.0 -11.1 -24.1 20.4 48 48 D F E -De 40 94A 3 -8,-2.7 -8,-2.6 -2,-0.4 2,-0.3 -0.962 10.6-151.3-135.3 153.8 -10.7 -21.6 17.5 49 49 D Q E -De 39 95A 5 45,-2.3 47,-3.0 -2,-0.3 2,-0.6 -0.881 18.5-141.8-120.5 153.0 -7.8 -20.2 15.5 50 50 D V E -D 38 0A 1 -12,-2.2 -12,-1.2 -2,-0.3 47,-0.1 -0.990 48.0-124.1-100.3 116.0 -6.9 -17.1 13.6 51 51 D E - 0 0 22 -2,-0.6 3,-0.1 45,-0.2 -16,-0.1 -0.189 18.3 -99.0 -62.8 154.0 -5.0 -18.8 10.7 52 52 D V - 0 0 31 -18,-0.1 -1,-0.1 1,-0.1 -15,-0.1 -0.487 55.0 -96.0 -62.0 134.2 -1.5 -18.1 9.6 53 53 D P + 0 0 47 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.341 65.7 153.0 -58.0 133.2 -1.8 -15.7 6.6 54 54 D G > - 0 0 22 -3,-0.1 3,-2.0 4,-0.1 8,-0.0 -0.806 60.4 -69.2-149.9-173.9 -1.5 -17.8 3.4 55 55 D S T 3 S+ 0 0 135 1,-0.3 0, 0.0 -2,-0.2 0, 0.0 0.642 119.9 69.8 -61.3 -19.8 -2.4 -18.1 -0.3 56 56 D Q T 3 S+ 0 0 93 2,-0.1 2,-0.4 0, 0.0 -1,-0.3 0.500 90.2 76.5 -72.6 -9.1 -6.1 -18.6 0.8 57 57 D H S < S- 0 0 16 -3,-2.0 2,-0.1 79,-0.0 79,-0.1 -0.904 74.4-141.6-110.0 133.1 -6.2 -15.0 1.8 58 58 D I >> - 0 0 73 -2,-0.4 3,-1.6 1,-0.1 4,-0.8 -0.452 38.2 -94.8 -84.4 168.4 -6.4 -12.1 -0.6 59 59 D D H >> S+ 0 0 141 1,-0.3 3,-1.3 2,-0.2 4,-0.7 0.859 122.2 55.5 -53.9 -43.3 -4.5 -8.9 0.0 60 60 D S H 3> S+ 0 0 56 1,-0.3 4,-0.9 2,-0.2 -1,-0.3 0.739 101.7 59.0 -67.7 -20.7 -7.3 -7.0 1.8 61 61 D Q H <> S+ 0 0 10 -3,-1.6 4,-2.4 1,-0.2 -1,-0.3 0.767 90.0 71.9 -77.0 -25.4 -7.7 -9.9 4.3 62 62 D K H S+ 0 0 0 -4,-2.9 5,-1.7 -5,-0.2 4,-0.5 0.930 110.4 48.2 -55.9 -47.3 -11.3 -9.0 24.3 76 76 D Y H ><5S+ 0 0 24 -4,-2.6 3,-1.2 -5,-0.2 -2,-0.2 0.952 112.2 47.0 -59.4 -49.3 -9.5 -11.5 26.4 77 77 D L H 3<5S+ 0 0 29 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.773 115.5 44.1 -69.2 -26.8 -7.9 -9.0 28.7 78 78 D T H 3<5S- 0 0 66 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.419 106.4-125.5 -94.6 0.8 -11.1 -7.0 29.3 79 79 D E T <<5 + 0 0 117 -3,-1.2 -3,-0.2 -4,-0.5 2,-0.2 0.806 44.7 178.5 54.4 33.6 -13.1 -10.2 29.8 80 80 D A < - 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0 0 8 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.107 360.0-159.1 -69.4 147.3 -15.1 22.7 10.7 107 3 E Q S S+ 0 0 75 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.539 74.4 16.5 -96.9 -12.8 -15.4 23.1 14.4 108 4 E N S > S- 0 0 63 1,-0.1 4,-2.1 147,-0.1 5,-0.2 -0.967 81.7 -98.7-155.4 169.0 -17.8 20.2 15.0 109 5 E I H > S+ 0 0 5 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.812 116.0 56.8 -63.0 -33.0 -19.2 17.0 13.5 110 6 E T H > S+ 0 0 64 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.939 110.5 42.6 -68.6 -43.7 -22.4 18.6 12.3 111 7 E D H 4 S+ 0 0 84 2,-0.2 4,-0.4 1,-0.2 -2,-0.2 0.886 115.2 51.2 -68.1 -39.1 -20.7 21.3 10.3 112 8 E L H >< S+ 0 0 0 -4,-2.1 3,-1.8 1,-0.2 4,-0.3 0.949 109.3 50.8 -58.8 -51.0 -18.2 18.6 9.0 113 9 E b H >< S+ 0 0 4 -4,-2.8 3,-1.5 1,-0.3 -2,-0.2 0.872 102.5 60.2 -57.9 -39.1 -21.1 16.4 8.0 114 10 E A T 3< S+ 0 0 84 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.586 89.3 72.4 -68.0 -10.5 -22.8 19.2 6.1 115 11 E E T < S+ 0 0 87 -3,-1.8 2,-0.3 -4,-0.4 -1,-0.3 0.628 94.7 65.0 -78.0 -11.5 -19.8 19.6 3.7 116 12 E Y S X S- 0 0 49 -3,-1.5 3,-0.6 -4,-0.3 2,-0.1 -0.822 79.8-122.9-115.6 148.4 -20.7 16.3 2.0 117 13 E H T 3 S+ 0 0 163 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.494 91.4 26.7 -78.7 156.7 -23.6 15.1 -0.1 118 14 E N T 3 S+ 0 0 93 1,-0.2 75,-2.3 -2,-0.1 76,-0.5 0.776 96.8 122.3 64.3 31.1 -25.6 12.0 0.9 119 15 E T E < +H 192 0A 28 -3,-0.6 2,-0.3 73,-0.3 73,-0.2 -0.835 34.3 175.5-119.8 161.7 -24.9 12.4 4.6 120 16 E Q E -H 191 0A 73 71,-2.1 71,-2.6 -2,-0.3 2,-0.4 -0.984 29.1-115.1-153.6 158.5 -26.8 12.9 7.8 121 17 E I E -H 190 0A 46 -2,-0.3 2,-0.5 69,-0.2 69,-0.2 -0.797 21.0-165.6 -92.0 131.4 -26.3 13.1 11.5 122 18 E H E -H 189 0A 46 67,-2.5 67,-2.5 -2,-0.4 2,-0.6 -0.987 12.5-148.7-108.2 128.9 -27.7 10.4 13.8 123 19 E T E +H 188 0A 74 -2,-0.5 65,-0.2 65,-0.2 64,-0.1 -0.898 28.3 160.8 -99.3 120.8 -27.7 11.5 17.5 124 20 E L E - 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