==== 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 ENTEROTOXIN 30-APR-99 1QCB . COMPND 2 MOLECULE: PROTEIN (HEAT LABILE ENTEROTOXIN TYPE IIB B- . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR E.A.MERRITT,W.G.J.HOL . 495 5 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19067.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 351 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 163 32.9 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 . 16 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 0 0 3 2 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 4 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 2 8 5 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 G 0 0 45 0, 0.0 98,-0.1 0, 0.0 78,-0.1 0.000 360.0 360.0 360.0 164.1 10.9 15.4 86.5 2 2 D A - 0 0 12 1,-0.1 2,-0.2 76,-0.1 17,-0.1 -0.077 360.0-106.0 -54.4 148.4 8.4 14.5 83.8 3 3 D S > - 0 0 12 1,-0.1 4,-2.9 76,-0.0 5,-0.2 -0.483 24.2-118.9 -74.2 147.6 9.1 11.6 81.6 4 4 D Q H > S+ 0 0 125 1,-0.2 4,-3.5 2,-0.2 5,-0.2 0.914 118.5 53.6 -50.6 -42.9 10.2 12.4 78.0 5 5 D F H > S+ 0 0 35 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.925 108.7 46.2 -57.1 -53.6 7.1 10.5 76.9 6 6 D F H > S+ 0 0 1 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.881 115.7 46.6 -59.6 -43.8 4.8 12.6 79.1 7 7 D K H X S+ 0 0 66 -4,-2.9 4,-3.2 2,-0.2 -2,-0.2 0.953 112.3 50.0 -63.9 -49.7 6.5 15.8 77.9 8 8 D D H < S+ 0 0 64 -4,-3.5 4,-0.3 1,-0.2 -2,-0.2 0.947 112.3 48.8 -52.9 -50.3 6.3 14.7 74.3 9 9 D N H >< S+ 0 0 5 -4,-3.1 3,-1.3 -5,-0.2 4,-0.5 0.925 113.0 45.0 -57.7 -47.3 2.7 13.9 74.8 10 10 D a H >< S+ 0 0 2 -4,-2.7 3,-2.4 1,-0.3 5,-0.2 0.923 107.6 58.5 -67.1 -39.1 1.8 17.2 76.4 11 11 D N T 3< S+ 0 0 119 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.460 96.0 66.0 -67.2 -3.5 3.8 19.2 73.8 12 12 D R T < S+ 0 0 150 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.690 103.5 56.7 -86.6 -21.6 1.6 17.6 71.2 13 13 D T S < S- 0 0 41 -3,-2.4 -3,-0.0 -4,-0.5 118,-0.0 -0.173 88.9-112.5-100.9-172.3 -1.3 19.5 72.7 14 14 D T S S+ 0 0 114 -2,-0.1 -3,-0.1 2,-0.1 -4,-0.1 0.493 87.1 95.9 -96.2 -13.3 -2.3 23.1 73.5 15 15 D A S S- 0 0 13 -5,-0.2 2,-0.4 68,-0.1 68,-0.2 -0.030 74.5-111.7 -70.3 179.2 -2.1 22.5 77.3 16 16 D S E -A 82 0A 63 66,-2.9 66,-2.8 2,-0.0 2,-0.3 -0.902 17.1-125.2-119.9 149.7 0.8 23.3 79.5 17 17 D L E -A 81 0A 48 -2,-0.4 2,-0.4 64,-0.2 64,-0.2 -0.692 20.8-171.9 -93.0 141.3 3.2 21.1 81.4 18 18 D V E -A 80 0A 45 62,-2.4 62,-2.7 -2,-0.3 3,-0.4 -0.922 12.5-161.0-136.1 107.4 3.6 21.5 85.1 19 19 D E E + 0 0 84 -2,-0.4 60,-0.2 60,-0.2 -2,-0.0 -0.567 57.9 8.4 -93.6 156.0 6.4 19.5 86.7 20 20 D G E S+ 0 0 25 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.766 73.3 173.6 50.6 42.2 7.1 18.5 90.3 21 21 D V E -A 78 0A 15 57,-2.4 57,-1.5 -3,-0.4 2,-0.7 -0.575 25.0-146.9 -83.4 130.2 3.9 19.6 91.9 22 22 D E - 0 0 88 -2,-0.3 20,-2.0 55,-0.2 2,-0.5 -0.888 14.9-151.2 -95.1 112.7 3.3 18.8 95.6 23 23 D L E +B 41 0A 8 -2,-0.7 18,-0.3 53,-0.4 52,-0.2 -0.787 23.7 168.2 -85.4 129.8 -0.4 18.2 96.1 24 24 D T E + 0 0 12 16,-3.0 474,-1.4 -2,-0.5 2,-0.3 0.660 57.9 41.5-118.3 -15.9 -1.5 19.0 99.5 25 25 D K E -BC 40 497A 24 15,-1.7 15,-1.9 472,-0.2 2,-0.4 -0.965 54.4-165.4-136.5 148.2 -5.3 19.0 99.4 26 26 D Y E -BC 39 496A 0 470,-1.6 470,-2.6 -2,-0.3 2,-0.4 -0.992 15.4-164.4-135.1 125.8 -8.0 16.9 97.7 27 27 D I E -BC 38 495A 0 11,-2.9 11,-1.8 -2,-0.4 2,-0.4 -0.895 18.3-177.5-123.1 137.4 -11.6 18.0 97.3 28 28 D S E +BC 37 494A 0 466,-2.2 466,-2.7 -2,-0.4 2,-0.3 -1.000 18.8 168.0-126.8 128.4 -14.9 16.4 96.6 29 29 D D E -BC 36 493A 1 7,-1.5 7,-1.8 -2,-0.4 464,-0.2 -0.999 24.7-176.8-143.8 135.6 -17.9 18.7 96.3 30 30 D I + 0 0 33 462,-1.9 5,-0.3 -2,-0.3 463,-0.1 0.476 42.6 131.0-108.6 -9.7 -21.4 18.1 95.0 31 31 D N S > S- 0 0 20 461,-0.5 4,-1.5 3,-0.2 3,-0.1 -0.147 71.7-102.6 -47.6 137.8 -22.7 21.7 95.5 32 32 D N T 4 S+ 0 0 132 1,-0.2 3,-0.4 2,-0.2 -1,-0.1 0.844 107.8 16.6 -29.3 -77.7 -24.4 22.8 92.4 33 33 D N T 4 S+ 0 0 146 1,-0.2 -1,-0.2 3,-0.0 -2,-0.1 0.631 131.2 47.2 -83.1 -14.3 -22.0 25.1 90.5 34 34 D T T 4 S+ 0 0 31 -3,-0.1 -2,-0.2 375,-0.1 -1,-0.2 0.333 77.7 131.1-105.7 1.1 -18.8 24.1 92.5 35 35 D D < + 0 0 39 -4,-1.5 2,-0.3 -3,-0.4 -5,-0.2 -0.366 37.5 89.8 -57.3 135.3 -19.4 20.3 92.2 36 36 D G E S-B 29 0A 3 -7,-1.8 -7,-1.5 14,-0.1 2,-0.5 -0.884 76.7 -82.6 157.7 177.5 -16.2 18.6 91.0 37 37 D M E -BD 28 49A 0 12,-0.8 12,-2.5 -2,-0.3 2,-0.3 -0.960 49.0-175.5-112.3 126.4 -13.0 16.9 92.1 38 38 D Y E -BD 27 48A 17 -11,-1.8 -11,-2.9 -2,-0.5 2,-0.4 -0.895 19.1-158.6-130.1 153.8 -10.1 19.3 92.9 39 39 D V E -BD 26 47A 0 8,-1.9 8,-2.1 -2,-0.3 2,-0.4 -0.969 7.8-159.9-128.3 141.0 -6.4 19.2 93.9 40 40 D V E -BD 25 46A 5 -15,-1.9 -16,-3.0 -2,-0.4 -15,-1.7 -0.993 11.6-142.7-125.2 125.1 -4.5 22.0 95.5 41 41 D S E > -B 23 0A 6 4,-2.1 3,-1.6 -2,-0.4 -18,-0.3 -0.285 35.0 -98.2 -79.0 169.5 -0.7 22.2 95.4 42 42 D S T 3 S+ 0 0 54 -20,-2.0 -19,-0.1 1,-0.3 -1,-0.1 0.568 123.7 56.2 -64.2 -10.8 1.5 23.4 98.3 43 43 D T T 3 S- 0 0 128 -21,-0.2 -1,-0.3 2,-0.1 -20,-0.1 0.174 125.8 -97.5-105.1 13.2 1.7 26.9 96.7 44 44 D G S < S+ 0 0 51 -3,-1.6 361,-0.1 1,-0.3 -2,-0.1 0.410 72.1 151.6 87.6 -1.2 -2.1 27.3 96.5 45 45 D G - 0 0 21 -5,-0.1 -4,-2.1 1,-0.0 2,-0.4 -0.344 29.2-153.1 -66.0 142.9 -2.6 26.2 92.9 46 46 D V E +D 40 0A 33 -6,-0.2 43,-0.7 -8,-0.0 2,-0.3 -0.961 16.2 173.4-122.0 137.8 -5.9 24.6 91.9 47 47 D W E -De 39 89A 23 -8,-2.1 -8,-1.9 -2,-0.4 2,-0.4 -0.956 22.6-134.1-135.6 155.3 -6.7 22.1 89.2 48 48 D R E -De 38 90A 74 41,-2.8 43,-2.2 -2,-0.3 2,-0.5 -0.884 5.8-150.9-113.9 139.1 -9.8 20.2 88.3 49 49 D I E -D 37 0A 2 -12,-2.5 -12,-0.8 -2,-0.4 43,-0.1 -0.947 29.4-130.3-103.1 126.9 -9.9 16.5 87.5 50 50 D S - 0 0 25 -2,-0.5 2,-0.4 41,-0.4 14,-0.1 -0.269 7.8-132.7 -79.1 166.2 -12.9 15.9 85.1 51 51 D R - 0 0 76 -2,-0.0 2,-0.4 11,-0.0 7,-0.1 -0.977 19.4-174.4-118.6 134.3 -15.6 13.3 85.3 52 52 D A - 0 0 27 -2,-0.4 10,-0.1 5,-0.2 9,-0.1 -0.990 14.9-165.8-130.8 136.2 -16.7 11.2 82.4 53 53 D K + 0 0 113 -2,-0.4 2,-0.1 2,-0.1 -1,-0.1 0.781 68.9 70.9 -89.0 -31.0 -19.6 8.8 82.5 54 54 D D S > S- 0 0 121 1,-0.1 4,-2.3 4,-0.0 5,-0.2 -0.456 87.5 -73.0 -96.6 155.6 -18.7 6.9 79.3 55 55 D Y T 4 S+ 0 0 75 1,-0.3 -2,-0.1 2,-0.2 -1,-0.1 -0.682 107.9 19.7 -76.6 147.4 -15.9 4.5 78.5 56 56 D P T >> S+ 0 0 32 0, 0.0 4,-1.4 0, 0.0 3,-1.3 -0.999 125.7 50.6 -89.6 -4.7 -13.1 4.9 78.0 57 57 D D H 3> S+ 0 0 63 1,-0.3 4,-2.2 2,-0.2 5,-0.3 0.740 99.4 65.0 -64.4 -23.6 -13.0 8.2 79.8 58 58 D N H 3X S+ 0 0 61 -4,-2.3 4,-0.7 1,-0.2 -1,-0.3 0.802 105.9 48.5 -67.6 -24.4 -14.7 6.9 82.9 59 59 D V H <> S+ 0 0 21 -3,-1.3 4,-1.7 -5,-0.2 -2,-0.2 0.918 112.9 43.4 -78.2 -50.2 -11.6 4.7 83.3 60 60 D M H X S+ 0 0 0 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.901 113.8 49.1 -64.9 -45.4 -8.9 7.3 82.9 61 61 D T H X S+ 0 0 3 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.848 108.6 56.4 -65.4 -29.6 -10.6 10.0 85.0 62 62 D A H X S+ 0 0 22 -4,-0.7 4,-1.4 -5,-0.3 3,-0.2 0.917 107.5 47.2 -67.2 -41.9 -11.1 7.4 87.7 63 63 D E H X S+ 0 0 1 -4,-1.7 4,-2.6 1,-0.2 5,-0.2 0.857 105.7 59.6 -69.6 -34.2 -7.3 6.6 87.8 64 64 D M H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.859 104.5 50.6 -60.4 -36.4 -6.6 10.4 87.9 65 65 D R H X S+ 0 0 28 -4,-1.4 4,-2.6 -3,-0.2 -1,-0.2 0.852 111.1 48.8 -68.8 -33.4 -8.6 10.5 91.2 66 66 D K H X S+ 0 0 56 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.899 112.5 46.4 -71.1 -44.6 -6.5 7.6 92.5 67 67 D I H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.925 115.1 49.3 -61.7 -45.9 -3.2 9.2 91.5 68 68 D A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.977 113.1 43.3 -58.1 -63.3 -4.4 12.5 93.0 69 69 D M H X S+ 0 0 19 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.884 115.8 51.5 -51.8 -40.3 -5.5 11.1 96.3 70 70 D A H X S+ 0 0 15 -4,-2.4 4,-2.9 2,-0.2 6,-0.4 0.917 107.8 50.0 -63.6 -45.8 -2.3 9.0 96.4 71 71 D A H X S+ 0 0 0 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.883 113.8 47.0 -60.3 -38.9 -0.0 11.9 95.8 72 72 D V H < S+ 0 0 1 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.939 115.5 45.9 -68.5 -45.1 -1.8 13.8 98.6 73 73 D L H < S+ 0 0 67 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.831 123.9 29.4 -67.7 -37.7 -1.6 10.7 100.9 74 74 D S H < S- 0 0 66 -4,-2.9 -1,-0.2 -5,-0.1 -3,-0.2 0.623 101.4-118.3 -99.3 -16.4 2.1 9.8 100.3 75 75 D G < + 0 0 52 -4,-1.6 2,-0.2 -5,-0.4 -4,-0.2 0.531 60.9 152.7 89.5 3.4 3.6 13.1 99.5 76 76 D M - 0 0 34 -6,-0.4 -53,-0.4 -5,-0.2 -1,-0.3 -0.502 41.1-121.1 -70.3 139.3 4.6 11.9 96.1 77 77 D R - 0 0 99 20,-0.4 20,-2.4 -2,-0.2 2,-0.3 -0.268 22.8-158.6 -79.1 162.9 4.9 14.5 93.3 78 78 D V E -AF 21 96A 0 -57,-1.5 -57,-2.4 18,-0.2 2,-0.4 -0.977 11.9-143.2-141.9 150.8 3.1 14.6 90.0 79 79 D N E - F 0 95A 0 16,-2.0 16,-2.3 -2,-0.3 2,-0.3 -0.933 26.9-158.8-112.5 135.9 3.6 16.3 86.6 80 80 D M E -AF 18 94A 0 -62,-2.7 -62,-2.4 -2,-0.4 2,-0.7 -0.894 24.2-151.2-124.4 151.6 0.5 17.6 84.9 81 81 D a E -AF 17 93A 0 12,-2.4 11,-3.4 -2,-0.3 12,-1.2 -0.933 39.3-179.7-114.8 96.9 -0.6 18.4 81.4 82 82 D A E -AF 16 91A 4 -66,-2.8 -66,-2.9 -2,-0.7 9,-0.2 -0.882 24.8-137.8-116.0 143.6 -3.2 21.1 82.1 83 83 D S E > - F 0 90A 3 7,-2.9 7,-1.6 -2,-0.4 3,-0.9 -0.777 4.7-158.5 -99.4 129.3 -5.5 23.3 80.0 84 84 D P T 3 S+ 0 0 79 0, 0.0 -1,-0.1 0, 0.0 -69,-0.0 0.419 75.4 99.7 -77.5 -6.8 -6.1 27.0 80.7 85 85 D A T 3 S+ 0 0 89 5,-0.1 2,-0.3 2,-0.0 4,-0.1 0.681 89.1 36.1 -55.6 -18.1 -9.3 26.7 78.8 86 86 D S S < S- 0 0 24 -3,-0.9 4,-0.1 4,-0.1 -38,-0.0 -0.820 88.4-104.2-133.8 165.9 -11.0 26.5 82.1 87 87 D S S S+ 0 0 123 -2,-0.3 2,-0.2 1,-0.2 -40,-0.1 -0.882 114.1 31.1-141.3 116.3 -10.7 27.9 85.6 88 88 D P S S- 0 0 24 0, 0.0 -1,-0.2 0, 0.0 -41,-0.2 0.498 118.2-107.5 -65.7 162.6 -9.5 26.2 87.5 89 89 D N E -e 47 0A 57 -43,-0.7 -41,-2.8 -2,-0.2 2,-0.3 -0.279 30.5-124.3 -61.6 145.1 -7.4 24.5 84.8 90 90 D V E -eF 48 83A 10 -7,-1.6 -7,-2.9 -43,-0.2 2,-0.5 -0.718 14.7-126.2 -94.6 142.5 -8.3 21.0 83.8 91 91 D I E + F 0 82A 0 -43,-2.2 -41,-0.4 -2,-0.3 -9,-0.2 -0.745 26.6 176.2 -89.3 120.4 -5.9 18.2 83.9 92 92 D W E S+ 0 0 68 -11,-3.4 38,-2.9 -2,-0.5 39,-0.3 0.700 74.0 6.3 -94.5 -24.9 -5.6 16.4 80.5 93 93 D A E -GF 129 81A 1 -12,-1.2 -12,-2.4 36,-0.2 -1,-0.4 -0.977 67.2-165.2-154.6 147.5 -2.9 14.0 81.6 94 94 D I E -GF 128 80A 1 34,-3.1 34,-2.3 -2,-0.3 2,-0.5 -0.997 4.2-160.7-140.9 143.5 -1.3 13.3 84.9 95 95 D E E -GF 127 79A 0 -16,-2.3 -16,-2.0 -2,-0.3 2,-0.5 -0.973 6.4-155.8-129.5 117.7 1.9 11.4 86.0 96 96 D L E -GF 126 78A 0 30,-2.4 30,-1.8 -2,-0.5 2,-0.5 -0.775 20.3-159.5 -87.4 132.3 2.6 10.1 89.4 97 97 D E E +G 125 0A 3 -20,-2.4 -20,-0.4 -2,-0.5 28,-0.2 -0.963 32.7 176.7-126.3 131.7 6.3 9.8 90.0 98 98 D A 0 0 51 26,-3.3 27,-0.1 -2,-0.5 -1,-0.1 0.553 360.0 360.0 -93.3 -19.7 8.1 7.8 92.5 99 99 D E 0 0 130 25,-0.9 -22,-0.2 -98,-0.1 -2,-0.1 0.162 360.0 360.0 -85.4 360.0 11.4 9.0 90.9 100 !* 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 0.0 101 1 E G 0 0 58 0, 0.0 78,-0.1 0, 0.0 98,-0.1 0.000 360.0 360.0 360.0-174.1 12.2 -13.3 88.9 102 2 E A - 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