==== 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 09-SEP-09 3JRZ . COMPND 2 MOLECULE: CCDB; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO FISCHERI; . AUTHOR N.DE JONGE,L.BUTS,R.LORIS . 99 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5904.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 68 68.7 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 . 28 28.3 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 . 10 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 14.1 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 0 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 3 3 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 88 0, 0.0 3,-2.3 0, 0.0 21,-0.2 0.000 360.0 360.0 360.0 145.3 -7.5 -5.3 15.1 2 3 A Q T 3 + 0 0 53 1,-0.3 21,-0.2 22,-0.1 81,-0.1 -0.227 360.0 26.1 -46.6 137.2 -5.1 -4.0 12.5 3 4 A F T 3 S+ 0 0 14 19,-3.7 79,-2.9 1,-0.3 -1,-0.3 0.288 85.4 142.5 83.0 -0.1 -1.5 -4.2 13.7 4 5 A T E < -A 81 0A 19 -3,-2.3 18,-2.5 77,-0.3 2,-0.6 -0.429 47.1-133.8 -66.9 141.3 -2.2 -7.1 16.1 5 6 A L E -AB 80 21A 0 75,-3.2 75,-1.2 16,-0.2 74,-0.6 -0.895 22.1-166.2-103.5 121.4 0.6 -9.7 16.4 6 7 A Y E -AB 78 20A 35 14,-3.0 14,-2.1 -2,-0.6 2,-0.5 -0.761 24.2-116.5-109.0 147.8 -0.4 -13.4 16.2 7 8 A K E - B 0 19A 40 69,-1.6 69,-0.4 70,-0.9 2,-0.4 -0.759 33.1-126.9 -85.0 126.0 1.7 -16.4 17.0 8 9 A N + 0 0 11 10,-2.5 67,-0.1 -2,-0.5 -1,-0.0 -0.534 28.9 178.3 -75.7 123.5 2.2 -18.5 13.9 9 10 A K + 0 0 103 -2,-0.4 2,-0.3 65,-0.4 -1,-0.1 0.431 36.8 124.8-108.1 5.9 1.1 -22.1 14.5 10 11 A D > - 0 0 75 1,-0.1 4,-2.1 64,-0.1 3,-0.3 -0.500 57.0-143.4 -65.2 123.4 1.8 -23.4 11.0 11 12 A K T 4 S+ 0 0 200 -2,-0.3 4,-0.3 1,-0.2 -1,-0.1 0.802 93.7 48.1 -63.3 -36.1 4.1 -26.4 11.4 12 13 A S T 4 S+ 0 0 104 1,-0.1 -1,-0.2 2,-0.1 4,-0.1 0.851 124.2 27.2 -74.3 -30.0 6.2 -25.8 8.3 13 14 A S T >> S+ 0 0 27 -3,-0.3 4,-3.1 1,-0.1 3,-1.3 0.568 89.8 92.2-112.6 -10.8 6.8 -22.1 8.8 14 15 A A T 3< S+ 0 0 29 -4,-2.1 -6,-0.1 1,-0.3 -1,-0.1 0.852 85.4 56.5 -60.7 -35.7 6.7 -21.3 12.5 15 16 A K T 34 S+ 0 0 182 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.759 118.8 31.5 -70.8 -22.4 10.4 -21.8 13.0 16 17 A T T <4 S+ 0 0 58 -3,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.793 133.8 29.8 -96.0 -37.1 11.2 -19.2 10.3 17 18 A Y < + 0 0 52 -4,-3.1 -1,-0.2 23,-0.1 23,-0.2 -0.738 67.1 169.9-125.7 77.1 8.2 -16.9 10.8 18 19 A P + 0 0 28 0, 0.0 -10,-2.5 0, 0.0 2,-0.3 0.724 66.6 28.7 -69.2 -20.5 7.2 -17.2 14.4 19 20 A Y E -BC 7 39A 40 20,-0.8 20,-2.6 -12,-0.3 2,-0.4 -0.971 61.8-155.5-139.5 152.3 4.7 -14.3 14.3 20 21 A F E -BC 6 38A 29 -14,-2.1 -14,-3.0 -2,-0.3 2,-0.5 -0.987 12.4-145.9-123.8 138.5 2.4 -12.6 11.8 21 22 A V E -BC 5 37A 0 16,-2.7 16,-2.1 -2,-0.4 2,-0.5 -0.896 16.4-131.6-103.9 129.4 1.2 -9.0 12.0 22 23 A D E + C 0 36A 3 -18,-2.5 -19,-3.7 -2,-0.5 14,-0.2 -0.702 29.8 173.0 -73.4 120.4 -2.3 -8.2 10.7 23 24 A V + 0 0 8 12,-2.5 2,-0.2 -2,-0.5 13,-0.2 0.311 35.7 116.7-111.4 10.6 -1.9 -5.1 8.4 24 25 A Q S S- 0 0 25 11,-0.7 -22,-0.1 1,-0.1 -2,-0.0 -0.551 73.4-102.5 -86.8 142.3 -5.4 -5.0 7.0 25 26 A S > - 0 0 44 -2,-0.2 3,-1.9 1,-0.2 -1,-0.1 -0.301 23.0-130.3 -61.4 139.4 -7.7 -2.0 7.7 26 27 A D G > S+ 0 0 62 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.697 103.1 75.5 -66.0 -16.1 -10.4 -2.7 10.3 27 28 A L G 3 S+ 0 0 154 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.745 94.9 51.5 -61.1 -24.5 -12.9 -1.4 7.8 28 29 A L G X + 0 0 83 -3,-1.9 3,-2.3 1,-0.2 -1,-0.3 0.148 69.4 118.2-102.8 22.2 -12.6 -4.6 6.0 29 30 A D T < + 0 0 71 -3,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.676 61.0 76.6 -66.0 -17.4 -13.1 -6.9 8.9 30 31 A N T 3 S+ 0 0 104 -3,-0.4 -1,-0.3 -4,-0.1 -2,-0.1 0.738 78.4 94.7 -60.1 -23.7 -16.2 -8.3 7.2 31 32 A L S < S- 0 0 77 -3,-2.3 41,-0.0 2,-0.1 -3,-0.0 -0.311 78.2-134.4 -72.2 155.6 -13.8 -10.3 4.9 32 33 A N S S+ 0 0 133 39,-0.1 40,-2.5 40,-0.1 41,-0.4 0.427 86.6 60.2 -88.9 3.3 -12.9 -13.9 5.7 33 34 A T E - D 0 71A 51 38,-0.3 2,-0.4 39,-0.1 -2,-0.1 -0.860 65.2-154.1-124.3 159.1 -9.2 -13.2 5.0 34 35 A R E - D 0 70A 25 36,-2.7 36,-2.4 -2,-0.3 2,-0.5 -1.000 20.5-126.7-131.8 137.0 -6.6 -10.8 6.5 35 36 A L E + D 0 69A 56 -2,-0.4 -12,-2.5 34,-0.2 -11,-0.7 -0.705 41.7 178.6 -73.3 125.7 -3.4 -9.4 4.8 36 37 A V E -CD 22 68A 0 32,-2.8 32,-2.3 -2,-0.5 -14,-0.2 -0.904 24.5-148.0-128.6 160.1 -0.5 -10.3 7.1 37 38 A I E -C 21 0A 0 -16,-2.1 -16,-2.7 -2,-0.3 27,-0.1 -0.992 22.6-128.4-126.0 131.0 3.2 -9.8 7.2 38 39 A P E -C 20 0A 6 0, 0.0 25,-2.4 0, 0.0 2,-0.4 -0.457 11.9-145.0 -78.8 149.5 5.6 -12.4 8.8 39 40 A L E -CE 19 62A 0 -20,-2.6 -20,-0.8 23,-0.2 23,-0.2 -0.918 13.2-165.6-103.5 141.1 8.3 -11.5 11.4 40 41 A T E - E 0 61A 8 21,-2.4 21,-2.7 -2,-0.4 -23,-0.1 -0.959 34.4 -95.7-123.6 143.5 11.6 -13.4 11.4 41 42 A P E >> - E 0 60A 31 0, 0.0 3,-1.9 0, 0.0 4,-0.7 -0.327 33.3-126.6 -56.2 141.3 14.1 -13.3 14.2 42 43 A I G >4 S+ 0 0 63 17,-2.4 3,-0.9 1,-0.3 18,-0.1 0.844 107.7 61.9 -62.3 -32.7 16.8 -10.8 13.4 43 44 A E G 34 S+ 0 0 147 16,-0.3 -1,-0.3 1,-0.2 17,-0.1 0.685 96.6 61.4 -64.5 -19.8 19.6 -13.4 13.9 44 45 A L G <4 S+ 0 0 101 -3,-1.9 2,-1.0 1,-0.1 -1,-0.2 0.781 85.7 79.2 -80.4 -28.0 18.1 -15.4 11.1 45 46 A L << 0 0 50 -3,-0.9 -1,-0.1 -4,-0.7 -5,-0.0 -0.737 360.0 360.0 -86.5 101.8 18.6 -12.8 8.4 46 47 A D 0 0 128 -2,-1.0 -1,-0.2 0, 0.0 -2,-0.1 0.881 360.0 360.0 -87.3 360.0 22.2 -12.9 7.4 47 ! 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 48 53 A H 0 0 125 0, 0.0 47,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -78.4 13.3 0.6 4.6 49 54 A L + 0 0 43 1,-0.2 15,-0.5 46,-0.1 47,-0.1 0.798 360.0 44.0 -76.6 -29.5 11.5 -2.3 3.0 50 55 A C S S- 0 0 36 13,-0.1 -1,-0.2 14,-0.1 13,-0.1 -0.822 80.0-154.5-127.0 90.9 12.0 -4.4 6.2 51 56 A P - 0 0 1 0, 0.0 11,-2.9 0, 0.0 2,-0.4 -0.240 16.7-127.6 -55.9 143.3 11.4 -2.6 9.5 52 57 A T E -F 61 0A 49 9,-0.2 2,-0.5 2,-0.0 9,-0.2 -0.857 26.1-155.9 -94.0 136.3 13.2 -3.9 12.5 53 58 A I E -F 60 0A 1 7,-2.8 7,-2.8 -2,-0.4 2,-0.6 -0.954 8.6-163.1-121.5 128.4 10.7 -4.5 15.4 54 59 A H E +F 59 0A 115 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.944 30.1 140.2-117.1 112.5 11.7 -4.6 19.0 55 60 A I E > -F 58 0A 26 3,-2.2 3,-2.2 -2,-0.6 25,-0.0 -0.865 67.3 -86.9-145.5 168.8 9.1 -6.2 21.4 56 61 A D T 3 S+ 0 0 159 1,-0.3 3,-0.1 -2,-0.3 24,-0.0 0.845 123.7 59.5 -50.6 -32.7 8.9 -8.4 24.4 57 62 A E T 3 S- 0 0 55 1,-0.2 2,-0.3 22,-0.0 -1,-0.3 0.682 120.6 -90.2 -73.1 -18.4 9.0 -11.5 22.1 58 63 A G E < - F 0 55A 23 -3,-2.2 -3,-2.2 2,-0.1 2,-0.5 -0.897 51.9 -48.7 142.6-171.2 12.4 -10.5 20.7 59 64 A D E + F 0 54A 76 -2,-0.3 -17,-2.4 -5,-0.2 -16,-0.3 -0.926 63.6 174.3-102.5 126.8 14.1 -8.5 18.0 60 65 A F E -EF 41 53A 9 -7,-2.8 -7,-2.8 -2,-0.5 2,-0.5 -0.856 32.8-132.2-132.4 159.6 12.6 -9.2 14.5 61 66 A I E -EF 40 52A 28 -21,-2.7 -21,-2.4 -2,-0.3 2,-0.7 -0.966 25.4-133.7-109.2 132.6 12.7 -8.2 10.9 62 67 A M E -E 39 0A 0 -11,-2.9 2,-1.7 -2,-0.5 -23,-0.2 -0.790 12.3-150.3 -86.1 115.1 9.4 -7.6 9.2 63 68 A L > + 0 0 23 -25,-2.4 3,-2.4 -2,-0.7 -13,-0.1 -0.569 23.1 172.7 -88.7 74.2 9.5 -9.4 5.8 64 69 A T G > S+ 0 0 0 -2,-1.7 3,-1.9 -15,-0.5 -1,-0.2 0.809 72.2 63.4 -52.2 -36.4 7.2 -7.1 4.0 65 70 A Q G 3 S+ 0 0 95 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.642 97.7 57.5 -68.5 -13.6 7.9 -8.8 0.7 66 71 A Q G < S+ 0 0 100 -3,-2.4 -1,-0.3 -28,-0.2 -2,-0.2 0.150 76.6 141.8 -99.5 17.1 6.4 -12.0 2.0 67 72 A M < + 0 0 46 -3,-1.9 2,-0.3 -30,-0.1 -30,-0.2 -0.240 25.3 167.8 -54.7 143.2 3.0 -10.3 2.8 68 73 A T E -D 36 0A 76 -32,-2.3 -32,-2.8 -34,-0.1 2,-0.4 -0.993 38.9-107.6-158.8 156.7 0.1 -12.6 2.0 69 74 A S E +D 35 0A 68 -2,-0.3 -34,-0.2 -34,-0.2 -36,-0.0 -0.759 41.0 177.8 -85.4 131.1 -3.6 -13.0 2.5 70 75 A V E -D 34 0A 19 -36,-2.4 -36,-2.7 -2,-0.4 2,-0.2 -0.884 37.3 -90.2-129.4 161.6 -4.6 -15.7 5.0 71 76 A P E > -D 33 0A 73 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.519 31.4-129.9 -69.1 138.1 -7.9 -17.0 6.4 72 77 A V G > S+ 0 0 56 -40,-2.5 3,-1.5 1,-0.3 -39,-0.1 0.816 104.6 71.3 -56.8 -30.4 -8.9 -15.1 9.6 73 78 A K G 3 S+ 0 0 92 -41,-0.4 -1,-0.3 1,-0.2 -40,-0.1 0.721 90.3 58.2 -56.9 -24.5 -9.4 -18.6 11.2 74 79 A I G < S+ 0 0 77 -3,-2.1 2,-0.6 2,-0.0 -65,-0.4 0.574 82.8 97.0 -86.7 -5.7 -5.7 -19.2 11.3 75 80 A L < + 0 0 24 -3,-1.5 2,-0.3 -4,-0.3 -67,-0.1 -0.721 51.1 150.1 -85.9 115.8 -4.9 -16.2 13.4 76 81 A S + 0 0 43 -2,-0.6 -69,-1.6 -69,-0.4 3,-0.2 -0.982 37.2 35.6-144.3 160.2 -4.6 -17.0 17.1 77 82 A E - 0 0 95 -2,-0.3 2,-2.3 -71,-0.2 -70,-0.9 0.999 60.8-148.5 67.7 76.0 -2.8 -15.9 20.3 78 83 A P E +A 6 0A 88 0, 0.0 -72,-0.2 0, 0.0 -1,-0.2 -0.473 27.6 168.6 -79.6 76.1 -2.5 -12.1 20.1 79 84 A V E - 0 0 47 -2,-2.3 2,-0.3 -74,-0.6 -73,-0.1 0.740 61.3 -17.6 -63.6 -25.2 0.7 -11.8 22.0 80 85 A N E -A 5 0A 40 -75,-1.2 -75,-3.2 -3,-0.2 2,-0.3 -0.905 57.7-128.4-162.1-176.1 1.3 -8.2 21.1 81 86 A E E -A 4 0A 80 -77,-0.3 -77,-0.3 -2,-0.3 3,-0.3 -0.975 4.3-153.0-153.9 147.5 0.3 -5.3 18.7 82 87 A L > + 0 0 0 -79,-2.9 3,-1.8 -2,-0.3 7,-0.2 0.003 50.6 126.0-113.0 25.3 2.5 -3.0 16.7 83 88 A S G > S+ 0 0 39 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.814 70.0 62.2 -61.6 -29.0 0.4 0.1 16.3 84 89 A T G 3 S+ 0 0 109 1,-0.3 3,-0.3 -3,-0.3 -1,-0.3 0.805 106.2 48.2 -68.8 -16.2 3.1 2.4 17.7 85 90 A F G <> S+ 0 0 67 -3,-1.8 4,-2.1 1,-0.2 -1,-0.3 0.178 77.5 115.3-100.9 18.5 5.2 1.3 14.7 86 91 A R H <> + 0 0 138 -3,-1.8 4,-3.1 1,-0.2 5,-0.3 0.854 69.9 56.4 -58.6 -41.0 2.4 1.9 12.2 87 92 A N H > S+ 0 0 130 -3,-0.3 4,-2.4 -4,-0.3 -1,-0.2 0.943 111.2 42.8 -58.5 -45.3 4.1 4.7 10.3 88 93 A E H > S+ 0 0 92 -3,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.871 115.6 49.9 -68.8 -38.4 7.2 2.5 9.6 89 94 A I H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.952 113.1 44.8 -65.9 -50.6 5.0 -0.5 8.7 90 95 A I H X S+ 0 0 78 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.917 111.8 53.9 -60.9 -41.9 2.8 1.4 6.3 91 96 A A H X S+ 0 0 57 -4,-2.4 4,-2.2 -5,-0.3 -1,-0.2 0.872 106.8 52.0 -60.7 -37.4 5.9 3.1 4.8 92 97 A A H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.894 110.3 47.2 -66.1 -43.6 7.5 -0.3 4.1 93 98 A I H X S+ 0 0 27 -4,-2.0 4,-1.5 2,-0.2 5,-0.2 0.925 110.6 52.9 -64.1 -42.8 4.4 -1.5 2.3 94 99 A D H X S+ 0 0 89 -4,-2.7 4,-3.6 1,-0.2 5,-0.5 0.908 108.7 50.8 -55.6 -41.2 4.3 1.7 0.3 95 100 A F H X S+ 0 0 73 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.873 105.3 55.4 -67.6 -34.2 7.9 1.1 -0.7 96 101 A L H < S+ 0 0 72 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.856 121.4 29.5 -66.1 -33.5 7.2 -2.4 -1.9 97 102 A I H < S+ 0 0 125 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.859 135.2 23.0 -96.2 -41.2 4.5 -1.1 -4.2 98 103 A T H < S- 0 0 79 -4,-3.6 -3,-0.2 1,-0.2 -2,-0.2 0.471 83.2-161.7-112.1 -2.5 5.6 2.4 -5.2 99 104 A G < 0 0 30 -4,-1.5 -1,-0.2 -5,-0.5 -2,-0.1 -0.248 360.0 360.0 59.8-138.5 9.3 2.3 -4.6 100 105 A I 0 0 194 -5,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.253 360.0 360.0 -88.3 360.0 11.0 5.7 -4.4