==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 10-SEP-09 3JSC . COMPND 2 MOLECULE: CCDB; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO FISCHERI; . AUTHOR N.DE JONGE,L.BUTS,R.LORIS . 96 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5467.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 67 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 31.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 . 8 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 14.6 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+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 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 A S > 0 0 49 0, 0.0 3,-2.0 0, 0.0 21,-0.3 0.000 360.0 360.0 360.0 151.3 -6.6 6.4 -5.7 2 3 A Q T 3 + 0 0 56 1,-0.3 21,-0.2 22,-0.1 3,-0.1 -0.288 360.0 2.3 -70.6 130.6 -8.4 4.1 -3.4 3 4 A F T 3 S+ 0 0 17 19,-3.5 76,-2.4 1,-0.3 2,-0.3 0.509 94.5 138.6 73.5 12.9 -7.5 4.3 0.3 4 5 A T E < -A 78 0A 10 -3,-2.0 18,-2.6 18,-0.2 2,-0.4 -0.642 52.7-127.3 -81.5 143.5 -5.0 7.1 -0.3 5 6 A L E -AB 77 21A 0 72,-2.8 71,-2.9 -2,-0.3 72,-1.1 -0.794 29.7-174.9 -88.1 130.2 -4.9 10.0 2.1 6 7 A Y E -AB 75 20A 16 14,-2.8 14,-2.7 -2,-0.4 2,-0.3 -0.963 25.7-119.6-123.2 143.3 -5.1 13.5 0.5 7 8 A K E - B 0 19A 44 67,-0.5 66,-1.8 -2,-0.4 2,-0.7 -0.611 32.2-117.8 -73.7 142.5 -4.9 17.0 2.0 8 9 A N E -A 72 0A 5 10,-2.4 64,-0.2 -2,-0.3 6,-0.1 -0.763 23.9-167.2 -81.6 112.9 -8.0 19.1 1.6 9 10 A K + 0 0 108 62,-3.0 2,-1.0 -2,-0.7 -1,-0.1 0.504 59.0 104.3 -82.3 -6.0 -7.0 22.1 -0.5 10 11 A D > - 0 0 61 61,-0.4 4,-1.4 1,-0.2 3,-0.2 -0.690 61.7-158.4 -77.1 104.0 -10.2 23.9 0.3 11 12 A K H > S+ 0 0 138 -2,-1.0 4,-0.5 1,-0.2 -1,-0.2 0.814 83.4 54.1 -60.1 -37.0 -8.8 26.4 2.7 12 13 A S H >4 S+ 0 0 101 1,-0.2 3,-0.6 2,-0.1 4,-0.4 0.959 117.7 34.2 -60.7 -49.2 -12.2 27.2 4.4 13 14 A S H 3> S+ 0 0 35 1,-0.2 4,-3.0 -3,-0.2 3,-0.3 0.582 97.9 84.9 -87.4 -7.4 -13.0 23.6 5.3 14 15 A A H 3< S+ 0 0 26 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.729 80.4 62.0 -71.2 -24.2 -9.5 22.5 5.9 15 16 A K T << S+ 0 0 98 -3,-0.6 -1,-0.2 -4,-0.5 -2,-0.1 0.947 118.7 28.1 -65.0 -42.8 -9.3 23.6 9.5 16 17 A T T 4 S+ 0 0 63 -4,-0.4 -2,-0.2 -3,-0.3 -1,-0.2 0.857 137.2 29.2 -82.2 -37.4 -12.2 21.2 10.4 17 18 A Y < + 0 0 61 -4,-3.0 -1,-0.2 23,-0.1 23,-0.2 -0.696 67.3 165.1-126.3 76.1 -11.5 18.6 7.6 18 19 A P + 0 0 25 0, 0.0 -10,-2.4 0, 0.0 2,-0.3 0.756 65.1 25.1 -67.8 -24.6 -7.7 18.7 7.0 19 20 A Y E -BC 7 39A 48 20,-0.8 20,-2.5 -12,-0.3 2,-0.4 -0.946 61.2-150.9-139.3 158.6 -7.6 15.4 5.0 20 21 A F E -BC 6 38A 10 -14,-2.7 -14,-2.8 -2,-0.3 2,-0.6 -0.974 12.3-142.5-125.7 141.9 -9.7 13.1 3.0 21 22 A V E -BC 5 37A 0 16,-2.7 16,-2.4 -2,-0.4 2,-0.3 -0.942 25.0-134.5 -97.7 118.5 -9.5 9.3 2.6 22 23 A D E + C 0 36A 0 -18,-2.6 -19,-3.5 -2,-0.6 14,-0.2 -0.580 30.2 171.9 -73.4 125.2 -10.3 8.5 -1.1 23 24 A V + 0 0 9 12,-2.7 2,-0.2 -2,-0.3 13,-0.2 0.270 35.4 117.9-119.0 13.2 -12.7 5.5 -1.1 24 25 A Q S S- 0 0 19 11,-0.8 -22,-0.1 1,-0.1 2,-0.1 -0.479 74.5 -96.7 -82.7 147.9 -13.7 5.4 -4.8 25 26 A S > - 0 0 48 -2,-0.2 3,-1.9 1,-0.2 -1,-0.1 -0.387 26.7-133.3 -57.5 133.9 -12.9 2.5 -7.2 26 27 A D G > S+ 0 0 85 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.782 104.0 69.9 -59.8 -26.1 -9.7 3.1 -9.1 27 28 A L G 3 S+ 0 0 159 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.729 102.6 44.3 -64.0 -19.2 -11.6 2.1 -12.2 28 29 A L G X S+ 0 0 94 -3,-1.9 3,-1.8 1,-0.1 -1,-0.3 0.200 76.2 110.2-109.0 14.2 -13.6 5.3 -12.0 29 30 A D T < + 0 0 29 -3,-1.5 -1,-0.1 1,-0.3 -2,-0.1 0.476 61.4 75.8 -85.4 6.7 -10.9 7.8 -11.2 30 31 A N T 3 S+ 0 0 162 -3,-0.2 -1,-0.3 -4,-0.1 -2,-0.1 0.525 76.2 103.9 -79.8 -9.6 -11.1 9.5 -14.6 31 32 A L S < S- 0 0 85 -3,-1.8 -3,-0.0 2,-0.1 38,-0.0 -0.331 83.3-123.7 -61.3 158.3 -14.3 11.1 -13.2 32 33 A N S S+ 0 0 133 36,-0.1 37,-2.3 37,-0.1 38,-0.4 0.456 92.3 57.2 -84.4 -2.5 -14.1 14.7 -12.2 33 34 A T E - D 0 68A 59 35,-0.3 2,-0.4 36,-0.1 -2,-0.1 -0.868 67.8-153.2-124.6 161.1 -15.3 13.9 -8.6 34 35 A R E - D 0 67A 18 33,-2.4 33,-2.1 -2,-0.3 2,-0.4 -0.988 17.8-128.8-138.8 127.2 -14.0 11.5 -6.0 35 36 A L E + D 0 66A 61 -2,-0.4 -12,-2.7 31,-0.2 -11,-0.8 -0.625 43.8 169.4 -71.9 125.8 -16.0 9.8 -3.2 36 37 A V E -CD 22 65A 0 29,-3.1 29,-2.5 -2,-0.4 -14,-0.2 -0.923 36.9-135.5-137.8 155.8 -14.1 10.5 0.1 37 38 A I E -C 21 0A 0 -16,-2.4 -16,-2.7 -2,-0.3 24,-0.1 -0.981 32.5-132.3-108.5 122.9 -14.4 10.2 3.8 38 39 A P E -C 20 0A 6 0, 0.0 22,-2.5 0, 0.0 2,-0.4 -0.473 11.7-145.1 -72.4 147.5 -13.3 13.3 5.7 39 40 A L E -CE 19 59A 0 -20,-2.5 -20,-0.8 20,-0.2 20,-0.2 -0.933 12.2-169.0-108.2 136.1 -11.0 13.2 8.7 40 41 A T E - E 0 58A 16 18,-2.1 18,-2.9 -2,-0.4 -23,-0.1 -0.965 31.9-103.3-120.7 142.1 -11.3 15.7 11.6 41 42 A P E > - E 0 57A 24 0, 0.0 3,-1.8 0, 0.0 16,-0.3 -0.351 24.0-126.5 -62.7 143.1 -8.7 16.0 14.3 42 43 A I T 3 S+ 0 0 75 14,-2.3 15,-0.1 1,-0.3 13,-0.0 0.832 108.5 68.3 -58.5 -30.4 -9.6 14.4 17.6 43 44 A E T 3 0 0 141 13,-0.3 -1,-0.3 1,-0.3 14,-0.1 0.754 360.0 360.0 -59.4 -25.9 -9.0 17.8 19.3 44 45 A L < 0 0 136 -3,-1.8 -1,-0.3 -28,-0.1 -2,-0.2 0.377 360.0 360.0 -91.0 360.0 -12.1 19.1 17.5 45 ! 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 46 54 A L 0 0 84 0, 0.0 15,-0.4 0, 0.0 47,-0.1 0.000 360.0 360.0 360.0 -41.3 -19.2 4.1 12.5 47 55 A C - 0 0 37 13,-0.1 13,-0.1 14,-0.1 0, 0.0 -0.687 360.0-168.3-124.4 74.6 -16.5 6.8 13.0 48 56 A P - 0 0 28 0, 0.0 11,-2.7 0, 0.0 2,-0.4 -0.220 22.8-117.4 -66.9 154.0 -13.3 5.1 14.2 49 57 A T E -F 58 0A 69 9,-0.2 2,-0.4 7,-0.0 9,-0.2 -0.772 33.9-165.2 -85.0 132.6 -10.4 6.9 15.6 50 58 A I E -F 57 0A 2 7,-3.0 7,-2.5 -2,-0.4 2,-0.6 -0.941 14.7-154.2-124.0 146.4 -7.3 6.5 13.6 51 59 A H E +F 56 0A 121 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.942 30.0 156.8-121.0 109.0 -3.6 7.2 14.4 52 60 A I E > -F 55 0A 21 3,-2.7 3,-1.9 -2,-0.6 27,-0.0 -0.711 58.6 -89.0-127.5 173.9 -1.5 7.9 11.4 53 61 A D T 3 S+ 0 0 144 1,-0.3 3,-0.1 -2,-0.2 24,-0.0 0.832 124.6 54.3 -54.8 -31.1 1.7 9.7 10.6 54 62 A E T 3 S- 0 0 57 1,-0.2 2,-0.3 3,-0.0 -1,-0.3 0.525 121.4 -85.8 -84.1 -9.1 -0.2 13.0 10.0 55 63 A G E < - F 0 52A 22 -3,-1.9 -3,-2.7 2,-0.1 2,-0.5 -0.924 55.5 -44.6 140.3-161.8 -1.9 12.9 13.4 56 64 A D E + F 0 51A 60 -2,-0.3 -14,-2.3 -5,-0.2 -13,-0.3 -0.950 60.3 168.1-118.5 122.1 -4.9 11.6 15.3 57 65 A F E -EF 41 50A 9 -7,-2.5 -7,-3.0 -2,-0.5 2,-0.5 -0.898 39.0-125.0-136.9 154.0 -8.3 11.8 13.6 58 66 A I E -EF 40 49A 38 -18,-2.9 -18,-2.1 -2,-0.3 2,-0.9 -0.912 30.5-135.5 -92.9 128.1 -11.9 10.7 13.6 59 67 A M E -E 39 0A 1 -11,-2.7 2,-2.0 -2,-0.5 3,-0.2 -0.787 17.2-150.9 -83.0 106.7 -12.8 9.1 10.3 60 68 A L > + 0 0 22 -22,-2.5 3,-2.1 -2,-0.9 -13,-0.1 -0.447 29.2 163.9 -89.3 70.3 -16.2 10.7 9.7 61 69 A T G > S+ 0 0 0 -2,-2.0 3,-1.9 -15,-0.4 -1,-0.2 0.825 72.7 60.8 -54.9 -36.0 -17.9 8.0 7.7 62 70 A Q G 3 S+ 0 0 95 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.704 102.8 53.5 -70.7 -13.5 -21.3 9.5 8.2 63 71 A Q G < S+ 0 0 96 -3,-2.1 -1,-0.3 -25,-0.2 -2,-0.2 0.089 77.6 148.5-102.6 19.1 -20.0 12.6 6.4 64 72 A M < + 0 0 47 -3,-1.9 2,-0.3 -27,-0.1 -27,-0.2 -0.262 22.6 161.2 -50.7 138.6 -18.8 10.6 3.3 65 73 A T E -D 36 0A 66 -29,-2.5 -29,-3.1 -31,-0.1 2,-0.4 -0.984 43.2-104.8-158.8 163.4 -19.1 12.8 0.2 66 74 A S E -D 35 0A 61 -2,-0.3 -31,-0.2 -31,-0.3 -33,-0.0 -0.792 39.3-175.4 -93.0 135.6 -18.1 13.4 -3.3 67 75 A V E -D 34 0A 11 -33,-2.1 -33,-2.4 -2,-0.4 2,-0.1 -0.941 34.2 -93.0-128.3 156.4 -15.6 16.2 -3.9 68 76 A P E > -D 33 0A 71 0, 0.0 3,-2.0 0, 0.0 -35,-0.3 -0.450 32.5-128.8 -63.9 139.2 -14.1 17.8 -7.0 69 77 A V G > S+ 0 0 50 -37,-2.3 3,-2.0 1,-0.3 -36,-0.1 0.832 104.9 70.4 -58.6 -30.7 -10.8 16.1 -7.8 70 78 A K G 3 S+ 0 0 135 -38,-0.4 -1,-0.3 1,-0.3 -37,-0.1 0.571 89.1 60.8 -68.7 -6.3 -9.2 19.6 -7.9 71 79 A I G < S+ 0 0 39 -3,-2.0 -62,-3.0 2,-0.1 2,-0.4 0.435 87.5 94.2 -96.6 7.0 -9.5 20.0 -4.2 72 80 A L E < -A 8 0A 18 -3,-2.0 -64,-0.2 -64,-0.2 -53,-0.0 -0.797 67.1-143.7 -95.8 133.2 -7.3 17.0 -3.6 73 81 A S E - 0 0 29 -66,-1.8 3,-0.1 -2,-0.4 -1,-0.1 -0.066 41.7 -74.0 -68.3-178.6 -3.5 17.4 -3.0 74 82 A E E S- 0 0 73 1,-0.2 -67,-0.5 -68,-0.1 -1,-0.2 -0.402 78.6 -65.3 -66.7 161.7 -1.0 15.0 -4.3 75 83 A P E +A 6 0A 88 0, 0.0 -69,-0.2 0, 0.0 -1,-0.2 -0.233 52.9 179.1 -53.3 136.3 -0.9 11.7 -2.3 76 84 A V E - 0 0 60 -71,-2.9 2,-0.3 1,-0.4 -70,-0.2 0.745 60.6 -7.6-108.4 -30.6 0.2 12.3 1.3 77 85 A N E -A 5 0A 40 -72,-1.1 -72,-2.8 -24,-0.0 2,-0.6 -0.976 63.3-110.2-162.5 162.4 -0.1 8.8 2.8 78 86 A E E +A 4 0A 104 -2,-0.3 3,-0.2 -74,-0.2 -74,-0.2 -0.922 28.4 171.8-104.1 117.1 -1.2 5.2 2.2 79 87 A L > + 0 0 3 -76,-2.4 3,-1.8 -2,-0.6 -75,-0.2 0.107 44.9 114.6-110.6 21.1 -4.2 4.1 4.2 80 88 A S G > + 0 0 25 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.782 66.6 70.4 -59.0 -25.4 -4.8 0.9 2.5 81 89 A T G 3 S+ 0 0 115 1,-0.3 3,-0.3 -3,-0.2 -1,-0.3 0.806 99.4 48.1 -62.0 -28.1 -3.9 -0.8 5.8 82 90 A F G <> S+ 0 0 42 -3,-1.8 4,-2.6 1,-0.2 3,-0.3 0.306 79.7 113.5 -90.5 10.6 -7.2 0.5 7.1 83 91 A R H <> S+ 0 0 122 -3,-1.8 4,-2.6 1,-0.3 5,-0.2 0.830 75.9 45.4 -59.6 -38.1 -9.1 -0.8 4.0 84 92 A N H > S+ 0 0 129 -3,-0.3 4,-2.5 -4,-0.3 -1,-0.3 0.888 113.9 49.5 -73.8 -35.2 -11.2 -3.5 5.8 85 93 A E H > S+ 0 0 83 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.886 113.2 48.5 -63.3 -41.1 -12.1 -1.1 8.6 86 94 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.946 112.8 45.7 -65.7 -49.3 -13.1 1.5 6.1 87 95 A I H X S+ 0 0 63 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.916 112.1 52.8 -63.7 -38.1 -15.2 -0.9 4.1 88 96 A A H X S+ 0 0 55 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.886 109.3 49.2 -62.6 -38.8 -16.8 -2.2 7.3 89 97 A A H X S+ 0 0 10 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.919 112.6 47.1 -66.0 -44.1 -17.7 1.4 8.3 90 98 A I H X S+ 0 0 22 -4,-2.5 4,-1.8 1,-0.2 5,-0.2 0.926 111.6 50.8 -63.3 -42.9 -19.2 2.1 4.9 91 99 A D H X S+ 0 0 78 -4,-2.8 4,-3.3 1,-0.2 6,-0.6 0.885 110.4 50.5 -62.0 -38.2 -21.2 -1.2 5.0 92 100 A F H X S+ 0 0 89 -4,-2.1 4,-2.2 3,-0.2 -2,-0.2 0.931 107.3 53.2 -64.6 -44.0 -22.4 -0.2 8.5 93 101 A L H < S+ 0 0 68 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.864 121.5 31.2 -58.6 -37.2 -23.6 3.2 7.4 94 102 A I H < S+ 0 0 127 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.842 134.1 24.4 -92.5 -36.4 -25.6 1.6 4.5 95 103 A T H < S- 0 0 85 -4,-3.3 -3,-0.2 2,-0.3 -2,-0.2 0.619 87.6-128.0-109.0 -16.8 -26.7 -1.8 6.0 96 104 A G < 0 0 45 -4,-2.2 -4,-0.2 -5,-0.5 -3,-0.1 0.482 360.0 360.0 78.6 1.6 -26.7 -1.4 9.8 97 105 A I 0 0 178 -6,-0.6 -1,-0.3 -9,-0.1 -2,-0.3 -0.914 360.0 360.0-112.6 360.0 -24.5 -4.5 9.9