==== 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 INHIBITOR 11-JUL-03 1PZI . COMPND 2 MOLECULE: HEAT-LABILE ENTEROTOXIN B SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . 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) . 20954.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 73.8 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 . 165 32.0 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 . 1 0.2 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 . 43 8.3 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 2 3 0 0 0 0 0 0 0 0 0 0 2 1 2 0 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 10 6 2 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 56 0, 0.0 138,-0.0 0, 0.0 7,-0.0 0.000 360.0 360.0 360.0 36.6 54.5 16.9 16.4 2 2 D P - 0 0 1 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.332 360.0-155.9 -62.1 148.9 56.7 14.4 18.2 3 3 D Q S S+ 0 0 65 1,-0.1 2,-0.3 140,-0.0 149,-0.1 0.592 73.4 25.7-101.9 -19.9 57.4 11.1 16.3 4 4 D T S > S- 0 0 70 1,-0.1 4,-2.3 147,-0.1 5,-0.2 -0.922 79.8-110.5-138.8 165.8 58.0 8.9 19.4 5 5 D I H > S+ 0 0 6 -2,-0.3 4,-3.2 1,-0.2 5,-0.2 0.881 117.5 56.5 -63.7 -37.2 57.2 8.7 23.1 6 6 D T H > S+ 0 0 61 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.917 109.4 45.3 -63.4 -41.5 60.7 9.6 24.0 7 7 D E H 4 S+ 0 0 88 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.925 114.3 48.7 -66.7 -44.7 60.6 12.8 22.0 8 8 D L H >< S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.2 4,-0.2 0.948 110.4 51.3 -58.0 -48.9 57.2 13.7 23.4 9 9 D a H >< S+ 0 0 3 -4,-3.2 3,-1.5 1,-0.3 -1,-0.2 0.845 101.6 61.5 -58.3 -35.8 58.4 13.0 26.9 10 10 D S T 3< S+ 0 0 97 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.598 90.3 70.1 -69.2 -12.6 61.4 15.3 26.4 11 11 D E T < S+ 0 0 84 -3,-1.7 2,-0.3 -4,-0.5 -1,-0.3 0.542 94.8 65.7 -81.5 -8.6 59.1 18.3 25.9 12 12 D Y S < S- 0 0 53 -3,-1.5 3,-0.5 -4,-0.2 2,-0.2 -0.782 78.5-123.3-115.1 156.7 58.0 18.3 29.5 13 13 D R S S+ 0 0 205 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.596 90.9 24.7 -88.7 161.6 59.7 19.0 32.8 14 14 D N S S+ 0 0 77 1,-0.2 75,-2.5 -2,-0.2 76,-0.5 0.806 97.5 120.4 53.6 33.3 59.9 16.5 35.7 15 15 D T E +A 88 0A 25 -3,-0.5 2,-0.3 73,-0.3 73,-0.2 -0.843 35.3 176.1-117.4 162.0 59.4 13.6 33.3 16 16 D Q E -A 87 0A 76 71,-1.8 71,-2.4 -2,-0.3 2,-0.5 -0.973 29.3-113.2-155.1 159.7 61.4 10.5 32.5 17 17 D I E -A 86 0A 45 -2,-0.3 2,-0.5 69,-0.2 69,-0.2 -0.833 20.9-164.2 -95.6 129.9 61.0 7.4 30.4 18 18 D Y E -A 85 0A 58 67,-2.6 67,-2.3 -2,-0.5 2,-0.6 -0.968 14.3-144.3-104.1 124.3 60.8 4.0 32.0 19 19 D T E +A 84 0A 75 -2,-0.5 65,-0.2 65,-0.2 64,-0.1 -0.833 27.7 168.1 -89.0 122.8 61.4 1.2 29.6 20 20 D I E - 0 0 27 63,-2.6 63,-0.2 -2,-0.6 64,-0.2 0.873 12.1-179.9-100.8 -52.5 59.0 -1.6 30.7 21 21 D N E + 0 0 100 62,-1.6 2,-0.3 61,-0.6 62,-0.2 0.879 57.1 91.9 40.5 51.9 59.0 -4.2 27.9 22 22 D D E S-A 82 0A 30 60,-1.3 60,-2.1 58,-0.1 -1,-0.2 -0.981 79.9-102.4-162.6 152.2 56.5 -6.3 30.0 23 23 D K - 0 0 69 -2,-0.3 20,-0.4 58,-0.3 2,-0.3 -0.353 54.5 -85.9 -70.8 161.9 52.8 -6.8 30.5 24 24 D I - 0 0 1 56,-0.5 18,-0.2 51,-0.2 3,-0.1 -0.544 31.9-159.0 -72.7 131.5 51.1 -5.2 33.5 25 25 D L S S+ 0 0 47 16,-2.4 494,-1.5 1,-0.3 2,-0.3 0.904 73.3 6.2 -77.2 -44.5 51.3 -7.4 36.6 26 26 D S E -BC 41 518A 9 15,-1.5 15,-1.8 492,-0.2 2,-0.4 -0.995 57.9-157.8-146.4 148.4 48.4 -5.8 38.4 27 27 D Y E -BC 40 517A 0 490,-2.3 490,-2.3 -2,-0.3 2,-0.4 -0.986 11.1-172.7-128.2 130.2 45.7 -3.2 37.8 28 28 D T E -BC 39 516A 10 11,-2.2 11,-2.4 -2,-0.4 2,-0.4 -0.995 1.2-173.7-130.0 132.7 43.9 -1.4 40.5 29 29 D E E -BC 38 515A 3 486,-2.7 486,-2.5 -2,-0.4 2,-0.4 -0.995 2.7-168.2-132.6 132.1 40.9 0.9 40.0 30 30 D S E +BC 37 514A 4 7,-2.4 7,-0.7 -2,-0.4 484,-0.2 -0.979 23.9 176.8-127.0 133.5 39.1 3.1 42.6 31 31 D M + 0 0 6 482,-2.7 5,-0.2 -2,-0.4 2,-0.2 0.067 46.2 129.9-110.1 16.6 35.8 5.0 42.6 32 32 D A S > S- 0 0 0 481,-0.6 3,-2.2 3,-0.5 -2,-0.1 -0.498 74.9 -85.5 -69.0 143.6 36.3 6.1 46.2 33 33 D G T 3 S+ 0 0 15 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.260 111.7 4.9 -59.4 127.5 35.8 9.9 46.6 34 34 D K T 3 S+ 0 0 126 -3,-0.1 -1,-0.3 1,-0.0 18,-0.1 0.397 121.9 74.2 77.9 -0.7 39.0 12.0 45.8 35 35 D R < + 0 0 72 -3,-2.2 2,-1.6 2,-0.1 -3,-0.5 -0.260 51.3 148.1-131.6 44.3 40.8 8.8 44.8 36 36 D E + 0 0 7 -5,-0.2 2,-0.3 17,-0.1 -5,-0.2 -0.650 43.2 117.5 -80.4 88.2 39.2 8.2 41.4 37 37 D M E -B 30 0A 3 -2,-1.6 -7,-2.4 -7,-0.7 2,-0.4 -0.864 60.8-124.4-149.0 169.2 42.3 6.7 39.9 38 38 D V E -BD 29 50A 0 12,-1.0 12,-2.4 -2,-0.3 2,-0.4 -0.984 18.5-166.5-124.7 140.3 44.1 3.8 38.4 39 39 D I E -BD 28 49A 2 -11,-2.4 -11,-2.2 -2,-0.4 2,-0.3 -0.997 5.9-172.5-123.6 132.4 47.3 2.2 39.7 40 40 D I E -BD 27 48A 1 8,-2.9 8,-2.7 -2,-0.4 2,-0.3 -0.931 0.4-171.5-120.0 148.2 49.4 -0.3 37.7 41 41 D T E -BD 26 47A 21 -15,-1.8 -16,-2.4 -2,-0.3 -15,-1.5 -0.935 7.7-149.9-130.8 161.6 52.4 -2.4 38.8 42 42 D F > - 0 0 4 4,-1.8 3,-2.2 -2,-0.3 -18,-0.1 -0.834 35.1-105.9-122.6 163.1 55.0 -4.6 37.1 43 43 D K T 3 S+ 0 0 155 -20,-0.4 -19,-0.1 1,-0.3 -1,-0.0 0.802 115.9 72.5 -54.8 -31.3 57.0 -7.7 38.1 44 44 D S T 3 S- 0 0 87 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.750 117.3-112.1 -54.7 -25.5 60.0 -5.3 38.2 45 45 D G S < S+ 0 0 57 -3,-2.2 2,-0.2 1,-0.4 -2,-0.1 0.365 72.2 139.7 100.9 -0.2 58.4 -3.8 41.4 46 46 D E - 0 0 66 47,-0.0 -4,-1.8 -4,-0.0 2,-0.4 -0.546 34.5-161.4 -80.0 144.0 57.6 -0.5 39.7 47 47 D T E +D 41 0A 26 -6,-0.2 47,-0.6 -2,-0.2 2,-0.3 -0.983 10.1 178.0-130.3 135.3 54.3 1.2 40.4 48 48 D F E -De 40 94A 1 -8,-2.7 -8,-2.9 -2,-0.4 2,-0.3 -0.976 8.8-156.1-139.8 150.5 52.5 4.0 38.4 49 49 D Q E -De 39 95A 8 45,-2.4 47,-2.9 -2,-0.3 2,-0.6 -0.904 21.4-138.2-124.5 150.4 49.3 5.9 38.7 50 50 D V E -D 38 0A 1 -12,-2.4 -12,-1.0 -2,-0.3 47,-0.1 -0.964 49.1-122.3 -93.1 118.4 46.9 7.8 36.5 51 51 D E - 0 0 18 -2,-0.6 3,-0.1 45,-0.2 -16,-0.1 -0.181 20.3 -97.2 -65.5 153.0 46.2 10.8 38.7 52 52 D V - 0 0 20 -18,-0.1 -15,-0.1 1,-0.1 -1,-0.1 -0.497 55.5 -97.7 -55.6 132.6 42.9 11.9 40.0 53 53 D P + 0 0 42 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.365 66.6 144.7 -58.2 135.2 41.7 14.7 37.7 54 54 D G > - 0 0 24 4,-0.1 3,-1.8 -3,-0.1 -3,-0.0 -0.829 61.7 -62.8-157.1-164.2 42.5 18.0 39.2 55 55 D S T 3 S+ 0 0 131 1,-0.3 0, 0.0 -2,-0.2 0, 0.0 0.636 119.3 66.6 -74.5 -15.2 43.5 21.7 38.9 56 56 D Q T 3 S+ 0 0 95 2,-0.1 -1,-0.3 0, 0.0 2,-0.3 0.704 92.3 81.8 -70.9 -19.6 46.9 20.7 37.5 57 57 D H S < S- 0 0 21 -3,-1.8 2,-0.2 2,-0.0 79,-0.1 -0.626 74.4-138.3 -89.8 142.1 45.1 19.4 34.5 58 58 D I > - 0 0 67 -2,-0.3 3,-1.8 1,-0.1 4,-0.5 -0.587 32.4-102.3 -90.1 164.0 43.8 21.5 31.6 59 59 D D T > S+ 0 0 147 1,-0.3 3,-1.9 -2,-0.2 4,-0.5 0.887 120.2 58.8 -54.6 -44.8 40.4 21.0 30.0 60 60 D S T 3> S+ 0 0 48 1,-0.3 4,-0.7 2,-0.1 -1,-0.3 0.737 100.1 60.3 -58.5 -22.3 41.8 19.2 27.0 61 61 D Q H <> S+ 0 0 12 -3,-1.8 4,-2.7 1,-0.2 -1,-0.3 0.638 83.9 78.9 -80.2 -14.2 43.3 16.6 29.4 62 62 D K H <> S+ 0 0 66 -3,-1.9 4,-1.6 -4,-0.5 -1,-0.2 0.929 98.8 39.0 -65.4 -46.8 40.0 15.4 30.9 63 63 D K H > S+ 0 0 121 -4,-0.5 4,-2.0 -3,-0.2 -1,-0.2 0.854 115.8 54.9 -68.9 -34.7 39.0 13.2 28.0 64 64 D A H X S+ 0 0 10 -4,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.849 103.9 53.4 -66.8 -39.2 42.6 12.0 27.6 65 65 D I H X S+ 0 0 1 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.939 110.2 48.0 -60.2 -45.7 42.8 11.0 31.3 66 66 D E H X S+ 0 0 32 -4,-1.6 4,-1.9 1,-0.2 -2,-0.2 0.898 111.4 51.1 -62.7 -38.2 39.7 8.8 30.8 67 67 D R H X S+ 0 0 16 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.914 106.3 53.7 -64.4 -44.7 41.2 7.3 27.6 68 68 D M H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.907 108.5 49.5 -60.0 -42.8 44.5 6.4 29.4 69 69 D K H X S+ 0 0 10 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.896 110.3 51.0 -62.2 -39.6 42.6 4.5 32.1 70 70 D D H X S+ 0 0 49 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.911 111.5 48.9 -59.2 -43.8 40.6 2.7 29.3 71 71 D T H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.899 108.7 51.1 -66.5 -43.3 43.9 1.8 27.6 72 72 D L H X S+ 0 0 1 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.914 111.4 49.2 -61.2 -43.4 45.5 0.5 30.8 73 73 D R H X S+ 0 0 31 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.935 114.8 41.8 -61.4 -50.4 42.5 -1.7 31.6 74 74 D I H X S+ 0 0 46 -4,-2.3 4,-1.9 2,-0.2 6,-0.2 0.899 115.0 52.5 -68.6 -35.5 42.3 -3.3 28.1 75 75 D T H <>S+ 0 0 1 -4,-2.6 5,-2.0 -5,-0.2 4,-0.4 0.940 111.5 46.9 -61.7 -45.2 46.1 -3.6 28.0 76 76 D Y H ><5S+ 0 0 9 -4,-2.9 3,-1.4 1,-0.2 -2,-0.2 0.948 112.0 49.9 -58.4 -50.0 46.0 -5.4 31.4 77 77 D L H 3<5S+ 0 0 27 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.790 114.5 42.7 -65.9 -30.4 43.2 -7.7 30.3 78 78 D T T 3<5S- 0 0 68 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.350 106.1-123.5 -97.7 4.7 44.9 -8.8 27.1 79 79 D E T < 5 + 0 0 107 -3,-1.4 2,-0.3 -4,-0.4 -3,-0.2 0.871 46.3 178.0 54.1 41.2 48.4 -9.1 28.6 80 80 D T < - 0 0 21 -5,-2.0 -56,-0.5 -6,-0.2 2,-0.4 -0.589 30.7-114.8 -78.9 135.6 49.7 -6.7 26.1 81 81 D K - 0 0 95 -2,-0.3 21,-0.7 -58,-0.2 2,-0.4 -0.547 22.9-142.9 -72.0 124.5 53.4 -5.8 26.4 82 82 D I E -AF 22 101A 0 -60,-2.1 -60,-1.3 -2,-0.4 -61,-0.6 -0.739 11.6-167.8 -87.0 135.9 54.1 -2.2 27.3 83 83 D D E - 0 0 23 17,-3.0 -63,-2.6 -2,-0.4 -62,-1.6 0.930 63.5 -11.4 -82.9 -73.9 57.1 -0.7 25.5 84 84 D K E -AF 19 100A 49 16,-0.5 16,-2.2 -65,-0.2 2,-0.4 -0.893 51.8-150.6-130.8 154.4 57.7 2.5 27.4 85 85 D L E -AF 18 99A 0 -67,-2.3 -67,-2.6 -2,-0.3 2,-0.6 -0.998 7.7-153.1-119.6 131.3 56.0 4.9 29.9 86 86 D a E +AF 17 98A 0 12,-2.5 11,-3.5 -2,-0.4 12,-2.0 -0.927 31.1 176.6 -95.2 121.7 56.6 8.6 30.1 87 87 D V E -AF 16 96A 0 -71,-2.4 -71,-1.8 -2,-0.6 2,-0.4 -0.954 36.8-119.2-132.5 146.6 55.9 9.6 33.7 88 88 D W E -AF 15 95A 37 7,-2.8 7,-2.2 -2,-0.4 3,-0.4 -0.706 21.5-161.1 -76.4 130.1 56.0 12.7 35.9 89 89 D N S S+ 0 0 65 -75,-2.5 -74,-0.1 -2,-0.4 -1,-0.1 0.188 75.2 83.0-102.9 12.7 58.5 12.0 38.7 90 90 D N S S+ 0 0 86 -76,-0.5 2,-0.3 5,-0.1 -1,-0.2 0.032 87.7 63.0-102.7 24.8 57.2 14.7 41.0 91 91 D K S S- 0 0 64 -3,-0.4 4,-0.1 4,-0.0 0, 0.0 -0.978 86.7-104.2-142.7 157.5 54.5 12.5 42.3 92 92 D T S S+ 0 0 91 -2,-0.3 2,-0.2 2,-0.1 -44,-0.1 -0.992 112.3 26.6-130.5 119.4 54.3 9.2 44.2 93 93 D P S S- 0 0 4 0, 0.0 -45,-0.2 0, 0.0 -44,-0.1 0.683 117.8-101.3 -65.2 165.0 53.7 6.9 42.6 94 94 D N E -e 48 0A 28 -47,-0.6 -45,-2.4 -2,-0.2 2,-0.5 -0.203 40.8-119.8 -54.1 146.2 55.1 8.4 39.4 95 95 D S E -eF 49 88A 2 -7,-2.2 -7,-2.8 -47,-0.2 2,-0.4 -0.785 18.3-118.6-104.3 128.7 52.3 9.7 37.2 96 96 D I E + F 0 87A 0 -47,-2.9 -9,-0.3 -2,-0.5 -45,-0.2 -0.488 36.9 163.0 -70.3 120.8 51.6 8.5 33.7 97 97 D A E - 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