==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 11-JUL-03 1PZK . COMPND 2 MOLECULE: CHOLERA TOXIN B SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR D.D.MITCHELL,J.C.PICKENS,K.KOROTKOV,E.FAN,W.G.J.HOL . 515 5 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20522.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 398 77.3 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 . 171 33.2 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 . 46 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 20.6 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 3 2 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 5 10 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 72 0, 0.0 7,-0.1 0, 0.0 138,-0.0 0.000 360.0 360.0 360.0 132.3 -24.3 34.6 2.7 2 2 D P - 0 0 10 0, 0.0 3,-0.1 0, 0.0 194,-0.0 -0.060 360.0-153.6 -58.2 152.8 -25.1 32.4 5.7 3 3 D Q S S+ 0 0 79 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.435 72.6 19.6-107.7 -1.3 -26.4 33.9 8.9 4 4 D N S > S- 0 0 63 147,-0.1 4,-2.1 1,-0.0 5,-0.2 -0.953 83.9 -96.4-159.9 169.3 -25.2 31.3 11.3 5 5 D I H > S+ 0 0 3 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.826 117.1 55.3 -61.7 -35.3 -22.7 28.4 11.8 6 6 D T H > S+ 0 0 62 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.931 110.6 44.3 -68.1 -45.3 -25.2 25.7 10.9 7 7 D D H 4 S+ 0 0 85 2,-0.2 4,-0.4 1,-0.2 -2,-0.2 0.896 114.7 49.6 -65.7 -39.2 -26.1 27.3 7.5 8 8 D L H >< S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.2 -2,-0.2 0.946 109.5 51.3 -63.3 -46.5 -22.4 28.0 6.8 9 9 D a H >< S+ 0 0 3 -4,-2.7 3,-1.8 1,-0.3 -1,-0.2 0.862 101.0 63.5 -59.6 -37.0 -21.4 24.4 7.6 10 10 D A T 3< S+ 0 0 80 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.642 89.2 69.7 -64.5 -17.3 -24.1 23.1 5.3 11 11 D E T < S+ 0 0 91 -3,-1.7 2,-0.3 -4,-0.4 -1,-0.3 0.539 92.5 72.3 -77.6 -7.0 -22.4 24.6 2.3 12 12 D Y S X S- 0 0 54 -3,-1.8 3,-0.6 -4,-0.2 2,-0.2 -0.784 79.0-118.0-116.2 152.9 -19.5 22.2 2.4 13 13 D H T 3 S+ 0 0 152 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.583 94.2 17.0 -79.4 149.6 -18.9 18.5 1.7 14 14 D N T 3 S+ 0 0 71 -2,-0.2 75,-2.3 1,-0.2 76,-0.5 0.817 96.9 126.2 60.1 35.3 -17.9 16.1 4.5 15 15 D T E < +A 88 0A 29 -3,-0.6 2,-0.3 73,-0.3 73,-0.2 -0.826 31.5 176.0-118.5 162.0 -18.9 18.4 7.3 16 16 D Q E -A 87 0A 73 71,-1.9 71,-2.6 -2,-0.3 2,-0.4 -0.976 28.5-114.0-153.1 159.0 -21.1 18.2 10.4 17 17 D I E -A 86 0A 47 -2,-0.3 2,-0.4 69,-0.2 69,-0.2 -0.810 21.0-165.2 -91.1 133.1 -22.1 20.3 13.4 18 18 D H E -A 85 0A 47 67,-2.6 67,-2.3 -2,-0.4 2,-0.6 -0.971 11.5-148.3-109.5 133.9 -21.1 19.3 16.9 19 19 D T E +A 84 0A 74 -2,-0.4 65,-0.2 65,-0.2 64,-0.1 -0.919 29.0 158.9-104.9 118.8 -22.9 21.0 19.8 20 20 D L E - 0 0 23 63,-2.7 63,-0.2 -2,-0.6 64,-0.2 0.814 17.9-172.8-102.3 -50.1 -20.8 21.4 22.8 21 21 D N E + 0 0 81 62,-1.4 2,-0.3 61,-0.8 62,-0.2 0.912 58.3 98.6 45.3 49.8 -22.3 24.3 24.9 22 22 D D E S-A 82 0A 32 60,-1.6 60,-2.7 58,-0.1 -1,-0.2 -0.979 79.0 -98.4-156.3 154.5 -19.2 24.0 27.1 23 23 D K - 0 0 78 -2,-0.3 20,-0.4 58,-0.3 2,-0.3 -0.365 53.4 -89.0 -70.6 160.4 -15.9 25.5 27.8 24 24 D I - 0 0 3 56,-0.5 18,-0.2 51,-0.2 3,-0.1 -0.554 31.0-158.0 -73.4 132.3 -12.7 24.0 26.3 25 25 D F S S+ 0 0 95 16,-2.4 494,-0.7 1,-0.3 2,-0.3 0.870 72.2 6.4 -78.2 -42.7 -11.2 21.3 28.6 26 26 D S E -BC 41 518A 13 15,-1.4 15,-1.9 492,-0.2 2,-0.4 -0.998 57.6-157.5-145.7 149.2 -7.7 21.4 27.2 27 27 D Y E +BC 40 517A 0 490,-2.1 490,-2.7 -2,-0.3 2,-0.4 -0.997 15.6 178.9-126.5 125.3 -5.7 23.4 24.6 28 28 D T E +BC 39 516A 7 11,-2.5 11,-2.4 -2,-0.4 2,-0.3 -0.986 1.7 178.8-126.8 137.3 -2.6 22.0 22.9 29 29 D E E -BC 38 515A 4 486,-2.2 486,-2.3 -2,-0.4 2,-0.4 -0.995 7.7-160.3-140.9 152.3 -0.4 23.6 20.3 30 30 D S E -BC 37 514A 6 7,-2.1 7,-0.6 -2,-0.3 484,-0.2 -0.978 22.0-174.7-131.0 138.7 2.8 22.4 18.5 31 31 D L + 0 0 3 482,-2.9 5,-0.2 -2,-0.4 483,-0.2 0.272 49.3 129.0-108.1 7.5 5.6 24.1 16.6 32 32 D A S > S- 0 0 0 481,-0.8 3,-2.3 3,-0.4 -2,-0.1 -0.330 74.4 -86.3 -66.9 144.1 7.2 20.8 15.6 33 33 D G T 3 S+ 0 0 15 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.284 111.7 4.2 -62.6 127.5 7.9 20.5 11.9 34 34 D K T 3 S+ 0 0 149 -3,-0.1 -1,-0.3 1,-0.0 18,-0.1 0.387 122.7 74.9 75.7 3.0 4.9 19.2 9.9 35 35 D R < + 0 0 59 -3,-2.3 2,-1.6 2,-0.1 -3,-0.4 -0.201 50.6 144.4-130.2 42.9 2.8 19.3 13.0 36 36 D E + 0 0 8 -5,-0.2 2,-0.3 17,-0.1 -5,-0.2 -0.637 43.7 114.7 -83.6 88.2 2.3 23.0 13.3 37 37 D M E -B 30 0A 4 -2,-1.6 -7,-2.1 -7,-0.6 2,-0.3 -0.897 60.3-124.4-149.6 168.3 -1.3 22.5 14.7 38 38 D A E -BD 29 50A 0 12,-1.2 12,-2.5 -2,-0.3 2,-0.4 -0.946 16.9-165.1-125.3 152.6 -3.6 23.0 17.6 39 39 D I E -BD 28 49A 2 -11,-2.4 -11,-2.5 -2,-0.3 2,-0.3 -0.999 7.1-174.0-133.8 131.7 -5.7 20.3 19.3 40 40 D I E -BD 27 48A 0 8,-2.6 8,-2.6 -2,-0.4 2,-0.3 -0.928 1.7-167.5-122.4 154.1 -8.6 21.0 21.7 41 41 D T E -BD 26 47A 25 -15,-1.9 -16,-2.4 -2,-0.3 -15,-1.4 -0.935 10.8-143.8-131.6 164.3 -10.8 18.7 23.8 42 42 D F > - 0 0 2 4,-1.8 3,-2.4 -2,-0.3 -18,-0.1 -0.818 35.5-106.0-119.4 160.5 -13.9 18.9 25.8 43 43 D K T 3 S+ 0 0 152 -20,-0.4 -19,-0.1 1,-0.3 -1,-0.0 0.698 117.7 66.5 -67.0 -17.9 -14.7 17.2 29.1 44 44 D N T 3 S- 0 0 113 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.469 122.2-104.5 -75.0 -1.6 -17.0 14.7 27.2 45 45 D G S < S+ 0 0 54 -3,-2.4 -2,-0.1 1,-0.3 2,-0.0 0.245 70.6 147.6 98.8 -11.3 -13.8 13.4 25.5 46 46 D A - 0 0 27 -5,-0.1 -4,-1.8 1,-0.0 2,-0.4 -0.377 28.6-163.3 -65.6 135.7 -14.4 15.1 22.1 47 47 D T E +D 41 0A 30 -6,-0.2 47,-0.6 -2,-0.0 2,-0.3 -0.971 10.3 177.0-123.2 135.1 -11.2 16.0 20.4 48 48 D F E -De 40 94A 4 -8,-2.6 -8,-2.6 -2,-0.4 2,-0.3 -0.976 11.0-151.3-136.5 153.4 -10.7 18.4 17.5 49 49 D Q E -De 39 95A 1 45,-2.3 47,-3.0 -2,-0.3 2,-0.6 -0.873 18.6-140.2-119.8 154.8 -7.8 19.8 15.5 50 50 D V E -D 38 0A 1 -12,-2.5 -12,-1.2 -2,-0.3 47,-0.1 -0.983 48.3-122.1 -99.0 117.5 -6.9 22.9 13.6 51 51 D E - 0 0 18 -2,-0.6 3,-0.1 45,-0.3 -16,-0.1 -0.214 18.5-100.6 -63.6 151.9 -5.1 21.3 10.7 52 52 D V - 0 0 31 -18,-0.1 -1,-0.1 1,-0.1 -15,-0.1 -0.439 54.4 -95.7 -59.3 135.3 -1.6 21.9 9.6 53 53 D P + 0 0 48 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.356 65.4 152.5 -59.3 135.7 -1.8 24.3 6.7 54 54 D G > - 0 0 20 -3,-0.1 3,-2.0 4,-0.1 -3,-0.0 -0.838 60.6 -71.7-153.5-173.7 -1.6 22.3 3.5 55 55 D S T 3 S+ 0 0 132 1,-0.3 0, 0.0 -2,-0.2 0, 0.0 0.581 118.9 70.2 -70.8 -8.3 -2.4 22.1 -0.2 56 56 D Q T 3 S+ 0 0 86 2,-0.1 2,-0.4 0, 0.0 -1,-0.3 0.408 91.6 78.4 -77.4 -3.1 -6.1 21.5 0.8 57 57 D H S < S- 0 0 15 -3,-2.0 2,-0.2 79,-0.0 79,-0.1 -0.924 74.8-140.7-112.8 136.6 -6.1 25.1 1.8 58 58 D I >> - 0 0 63 -2,-0.4 3,-1.9 1,-0.1 4,-0.8 -0.514 35.7 -99.0 -91.1 163.1 -6.4 28.2 -0.5 59 59 D D H >> S+ 0 0 143 1,-0.3 3,-1.3 2,-0.2 4,-0.6 0.859 121.5 56.6 -50.4 -45.0 -4.5 31.4 0.1 60 60 D S H 3> S+ 0 0 41 1,-0.3 4,-0.7 2,-0.2 -1,-0.3 0.744 101.6 57.3 -62.2 -24.0 -7.4 33.1 1.8 61 61 D Q H <> S+ 0 0 9 -3,-1.9 4,-2.6 1,-0.2 -1,-0.3 0.726 88.5 76.3 -77.0 -21.3 -7.7 30.3 4.4 62 62 D K H S+ 0 0 0 -4,-2.7 5,-1.9 -5,-0.3 4,-0.7 0.947 110.8 47.8 -61.2 -44.3 -11.5 31.0 24.4 76 76 D Y H ><5S+ 0 0 23 -4,-2.5 3,-1.1 -5,-0.2 -2,-0.2 0.954 112.7 47.3 -60.1 -48.7 -9.7 28.4 26.5 77 77 D L H 3<5S+ 0 0 29 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.785 116.4 43.2 -70.3 -28.6 -8.0 30.9 28.8 78 78 D T H 3<5S- 0 0 67 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.438 106.5-124.5 -92.8 -0.1 -11.2 32.9 29.4 79 79 D E T <<5 + 0 0 126 -3,-1.1 -3,-0.2 -4,-0.7 2,-0.2 0.799 44.6 179.0 60.5 33.9 -13.3 29.7 29.8 80 80 D A < - 0 0 14 -5,-1.9 -56,-0.5 -6,-0.3 2,-0.3 -0.407 32.0-113.3 -68.3 134.5 -15.6 31.0 27.1 81 81 D K - 0 0 95 -2,-0.2 21,-0.8 -58,-0.2 2,-0.5 -0.494 23.7-144.3 -67.5 127.4 -18.5 28.6 26.3 82 82 D V E -AF 22 101A 0 -60,-2.7 -60,-1.6 -2,-0.3 -61,-0.8 -0.835 14.6-172.7 -89.5 122.8 -18.2 27.1 22.8 83 83 D E E - 0 0 52 17,-2.4 -63,-2.7 -2,-0.5 -62,-1.4 0.956 61.1 -10.4 -75.6 -70.0 -21.7 26.7 21.4 84 84 D K E -AF 19 100A 46 16,-0.8 16,-2.5 -65,-0.2 2,-0.4 -0.920 51.1-151.5-132.4 154.3 -21.0 24.7 18.2 85 85 D L E -AF 18 99A 0 -67,-2.3 -67,-2.6 -2,-0.3 2,-0.5 -0.995 9.7-150.6-119.6 135.4 -18.2 23.6 15.9 86 86 D a E +AF 17 98A 0 12,-2.3 11,-3.4 -2,-0.4 12,-1.8 -0.938 32.7 177.1 -95.2 126.1 -18.4 23.0 12.2 87 87 D V E -AF 16 96A 0 -71,-2.6 -71,-1.9 -2,-0.5 2,-0.6 -0.931 37.6-118.6-131.7 151.9 -15.9 20.3 11.3 88 88 D W E > -AF 15 95A 35 7,-2.6 7,-2.0 -2,-0.3 3,-0.5 -0.838 22.8-163.3 -82.2 126.1 -14.7 18.2 8.4 89 89 D N T 3 S+ 0 0 57 -75,-2.3 -74,-0.1 -2,-0.6 -1,-0.1 0.272 76.6 80.2 -98.5 9.1 -15.4 14.6 9.4 90 90 D N T 3 S+ 0 0 87 -76,-0.5 2,-0.3 5,-0.1 -1,-0.2 0.126 90.2 65.2 -97.4 19.6 -13.0 13.1 6.7 91 91 D K S < S- 0 0 64 -3,-0.5 4,-0.1 4,-0.1 -42,-0.0 -0.958 86.1-111.8-133.2 151.1 -10.1 13.9 9.1 92 92 D T S S+ 0 0 97 -2,-0.3 2,-0.2 2,-0.1 -44,-0.1 -0.999 109.5 31.9-128.7 128.7 -9.2 12.5 12.6 93 93 D P S S- 0 0 6 0, 0.0 -45,-0.2 0, 0.0 -44,-0.1 0.716 119.0-103.2 -56.2 159.4 -9.4 14.3 14.8 94 94 D H E -e 48 0A 50 -47,-0.6 -45,-2.3 -2,-0.2 2,-0.5 -0.301 41.2-122.2 -53.6 142.2 -12.3 16.1 13.1 95 95 D A E -eF 49 88A 1 -7,-2.0 -7,-2.6 -47,-0.2 2,-0.3 -0.788 18.6-117.5-102.0 130.4 -10.9 19.3 11.7 96 96 D I E + F 0 87A 3 -47,-3.0 -45,-0.3 -2,-0.5 -9,-0.3 -0.465 37.1 163.7 -72.8 127.8 -12.4 22.7 12.7 97 97 D A E S- 0 0 0 -11,-3.4 38,-2.8 1,-0.4 39,-0.9 0.649 70.5 -2.7-105.6 -33.1 -13.9 24.8 9.9 98 98 D A E -GF 134 86A 0 -12,-1.8 -12,-2.3 36,-0.2 -1,-0.4 -0.986 57.7-154.3-158.4 157.8 -15.9 27.2 12.1 99 99 D I E -GF 133 85A 0 34,-2.4 34,-2.3 -2,-0.3 2,-0.4 -0.987 2.2-161.9-136.1 144.4 -16.7 28.0 15.7 100 100 D S E -GF 132 84A 0 -16,-2.5 -17,-2.4 -2,-0.4 -16,-0.8 -0.985 6.4-162.1-123.3 141.3 -19.6 29.7 17.4 101 101 D M E +GF 131 82A 0 30,-2.6 30,-2.2 -2,-0.4 2,-0.3 -0.987 28.7 130.9-122.2 131.3 -19.5 31.1 20.9 102 102 D A E G 130 0A 2 -21,-0.8 28,-0.1 -2,-0.4 27,-0.1 -0.945 360.0 360.0-165.8 161.4 -22.6 31.9 23.0 103 103 D N 0 0 141 26,-0.5 27,-0.1 -2,-0.3 -21,-0.1 0.443 360.0 360.0 -88.5 360.0 -24.0 31.2 26.4 104 !* 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 T 0 0 57 0, 0.0 138,-0.0 0, 0.0 7,-0.0 0.000 360.0 360.0 360.0 154.4 -11.8 63.6 9.3 106 2 E P - 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