==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 25-NOV-03 1RL5 . COMPND 2 MOLECULE: CYTOTOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA OXIANA; . AUTHOR M.A.DUBINNYI,Y.E.PUSTOVALOVA,P.V.DUBOVSKII,Y.N.UTKIN, . 60 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4523.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 46.7 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 . 17 28.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.7 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 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 1.7 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 . 2 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.7 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+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 0 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 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 1 A L 0 0 70 0, 0.0 13,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 110.8 6.4 10.9 -0.6 2 2 A K E +A 13 0A 102 11,-0.2 56,-2.2 9,-0.0 2,-0.3 -0.933 360.0 178.7-121.1 143.6 8.3 7.6 -0.8 3 3 A a E -A 12 0A 2 9,-1.8 9,-2.1 -2,-0.4 54,-0.1 -0.876 35.2 -86.9-136.6 167.4 7.2 4.2 0.5 4 4 A N E -A 11 0A 19 56,-2.0 7,-0.3 -2,-0.3 56,-0.1 -0.374 40.9-134.9 -74.5 155.3 8.6 0.7 0.6 5 5 A K - 0 0 98 5,-2.0 32,-0.1 2,-0.6 5,-0.1 -0.163 48.7 -62.4 -96.2-167.3 7.9 -1.7 -2.3 6 6 A L S S+ 0 0 107 1,-0.2 31,-0.1 30,-0.1 -2,-0.1 0.887 132.5 52.6 -43.3 -48.3 6.8 -5.3 -2.3 7 7 A V S > S- 0 0 92 3,-0.1 3,-1.8 1,-0.1 -2,-0.6 -0.843 81.4-149.1 -97.3 109.7 10.1 -6.1 -0.6 8 8 A P T 3 S+ 0 0 85 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.285 86.4 80.4 -60.2 11.0 10.5 -3.9 2.5 9 9 A I T 3 S+ 0 0 148 1,-0.2 2,-0.3 -2,-0.0 -3,-0.1 0.465 101.5 31.8 -94.9 -5.4 14.3 -3.9 2.1 10 10 A A < - 0 0 57 -3,-1.8 -5,-2.0 -5,-0.1 2,-0.3 -0.974 68.4-166.8-154.2 137.7 14.0 -1.2 -0.6 11 11 A Y E -A 4 0A 115 -2,-0.3 -7,-0.3 -7,-0.3 2,-0.2 -0.887 4.7-175.4-126.2 156.8 11.7 1.7 -1.1 12 12 A K E -A 3 0A 145 -9,-2.1 -9,-1.8 -2,-0.3 2,-0.2 -0.713 37.6 -69.1-136.1-174.3 11.0 4.0 -4.0 13 13 A T E -A 2 0A 91 -11,-0.2 -11,-0.2 -2,-0.2 25,-0.1 -0.583 50.7-108.3 -84.4 145.2 8.9 7.0 -4.9 14 14 A b - 0 0 12 -13,-2.1 3,-0.1 -2,-0.2 -1,-0.1 -0.566 46.5-102.1 -74.2 130.1 5.1 6.8 -5.2 15 15 A P > - 0 0 66 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.185 45.6 -73.6 -47.7 165.2 3.9 7.0 -8.8 16 16 A E T 3 S+ 0 0 192 1,-0.2 3,-0.1 3,-0.1 0, 0.0 -0.383 120.2 17.3 -64.6 137.5 2.4 10.0 -10.6 17 17 A G T 3 S+ 0 0 73 -3,-0.1 2,-0.6 -2,-0.1 -1,-0.2 0.091 112.3 88.0 87.5 -22.4 -1.2 10.8 -9.5 18 18 A K < + 0 0 73 -3,-1.3 22,-0.2 1,-0.1 -1,-0.1 -0.930 35.5 151.6-114.6 108.6 -0.7 8.6 -6.5 19 19 A N + 0 0 104 -2,-0.6 2,-0.3 20,-0.2 21,-0.2 0.391 55.6 85.5-111.2 -3.8 0.7 10.5 -3.5 20 20 A L E S-B 39 0B 58 19,-1.9 19,-3.0 -3,-0.1 2,-0.4 -0.712 72.3-133.2-100.4 151.8 -0.9 8.2 -0.9 21 21 A a E -BC 38 54B 0 33,-3.5 33,-2.8 -2,-0.3 2,-0.3 -0.821 22.2-171.4-105.4 144.3 0.5 4.9 0.3 22 22 A Y E -BC 37 53B 51 15,-2.7 15,-2.0 -2,-0.4 2,-0.3 -0.956 9.2-171.7-135.5 153.1 -1.4 1.7 0.5 23 23 A K E -BC 36 52B 34 29,-2.8 29,-2.3 -2,-0.3 2,-0.4 -0.965 6.2-161.9-148.6 127.1 -0.9 -1.8 2.0 24 24 A M E -BC 35 51B 26 11,-2.1 10,-2.7 -2,-0.3 11,-1.9 -0.859 3.5-165.9-112.1 145.6 -3.0 -4.9 1.7 25 25 A F E - C 0 50B 36 25,-2.2 25,-2.7 -2,-0.4 5,-0.1 -0.997 16.2-130.7-134.3 132.1 -2.9 -8.0 3.8 26 26 A M E - C 0 49B 85 3,-0.4 23,-0.2 -2,-0.4 6,-0.1 -0.362 23.5-118.1 -76.6 157.7 -4.5 -11.4 3.2 27 27 A M S S+ 0 0 109 21,-1.6 3,-0.5 2,-0.1 -1,-0.1 0.827 109.0 53.7 -63.2 -33.3 -6.6 -13.2 5.7 28 28 A S S S+ 0 0 107 1,-0.3 2,-2.4 20,-0.2 3,-0.2 0.938 118.1 23.1 -64.2 -96.3 -4.1 -16.0 5.8 29 29 A D S > S+ 0 0 72 1,-0.2 3,-1.0 3,-0.1 -3,-0.4 -0.494 70.9 160.2 -75.4 76.4 -0.6 -14.5 6.5 30 30 A L T 3 S+ 0 0 87 -2,-2.4 -1,-0.2 -3,-0.5 -2,-0.1 0.590 71.9 63.0 -73.7 -10.5 -2.0 -11.4 8.2 31 31 A T T 3 S+ 0 0 124 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.656 107.3 43.8 -86.0 -18.9 1.4 -11.1 9.8 32 32 A I S < S- 0 0 96 -3,-1.0 -6,-0.4 -6,-0.1 -1,-0.2 -0.963 92.4-121.1-132.6 114.4 3.0 -10.7 6.4 33 33 A P - 0 0 49 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 0.229 10.2-156.6 -45.9 167.7 1.5 -8.4 3.7 34 34 A V S S+ 0 0 30 -10,-2.7 2,-0.3 1,-0.4 -9,-0.2 0.627 79.0 24.2-118.1 -33.1 0.3 -9.3 0.2 35 35 A K E +B 24 0B 99 -11,-1.9 -11,-2.1 2,-0.0 -1,-0.4 -0.994 58.4 174.6-139.0 143.6 0.5 -5.9 -1.5 36 36 A R E +B 23 0B 42 -2,-0.3 2,-0.2 -13,-0.2 -13,-0.2 -0.855 33.1 92.1-154.0 112.2 2.5 -2.8 -0.8 37 37 A G E -B 22 0B 5 -15,-2.0 -15,-2.7 -2,-0.3 2,-0.3 -0.782 65.6 -67.1-165.6-151.5 2.6 0.3 -3.0 38 38 A b E +B 21 0B 17 -17,-0.3 -17,-0.3 -2,-0.2 2,-0.3 -0.864 40.2 176.5-123.1 157.2 1.1 3.7 -3.5 39 39 A I E -B 20 0B 33 -19,-3.0 -19,-1.9 -2,-0.3 -20,-0.2 -0.901 31.6-134.9-149.5 174.6 -2.4 4.7 -4.6 40 40 A D S S+ 0 0 81 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.834 89.9 33.6-100.7 -52.6 -4.5 7.8 -5.2 41 41 A V S S- 0 0 96 -21,-0.1 -1,-0.3 -23,-0.0 -21,-0.0 -0.800 90.7-105.1-108.1 150.1 -7.8 6.8 -3.5 42 42 A c - 0 0 77 -2,-0.3 -20,-0.0 -3,-0.1 2,-0.0 -0.630 44.5-129.0 -75.8 117.2 -8.3 4.6 -0.5 43 43 A P - 0 0 36 0, 0.0 2,-0.2 0, 0.0 8,-0.2 -0.283 18.5-100.6 -70.9 150.8 -9.5 1.2 -1.7 44 44 A K - 0 0 190 1,-0.1 2,-0.2 6,-0.1 0, 0.0 -0.490 38.4-130.9 -70.3 133.8 -12.5 -0.8 -0.5 45 45 A N - 0 0 99 -2,-0.2 2,-0.2 6,-0.1 5,-0.2 -0.525 20.8-154.5 -85.4 153.7 -11.6 -3.6 1.9 46 46 A S - 0 0 49 3,-2.2 5,-0.1 -2,-0.2 -1,-0.0 -0.691 32.0-108.0-121.5 174.6 -12.9 -7.1 1.5 47 47 A L S S+ 0 0 166 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.345 119.9 49.5 -83.6 5.9 -13.6 -10.1 3.7 48 48 A L S S+ 0 0 128 1,-0.4 -21,-1.6 -22,-0.0 2,-0.3 0.783 121.5 14.2-107.2 -51.1 -10.5 -11.7 2.1 49 49 A V E -C 26 0B 25 -23,-0.2 -3,-2.2 -22,-0.1 2,-0.4 -0.942 68.4-135.6-129.8 151.0 -7.9 -9.0 2.3 50 50 A K E -C 25 0B 126 -25,-2.7 -25,-2.2 -2,-0.3 2,-0.4 -0.903 15.6-149.3-109.8 134.1 -7.7 -5.8 4.3 51 51 A Y E -C 24 0B 55 -2,-0.4 2,-0.4 -27,-0.2 -27,-0.2 -0.834 12.0-172.9-104.9 139.8 -6.5 -2.5 2.8 52 52 A V E -C 23 0B 48 -29,-2.3 -29,-2.8 -2,-0.4 2,-0.2 -0.999 6.2-157.8-134.6 132.5 -4.6 0.2 4.7 53 53 A c E -C 22 0B 37 -2,-0.4 2,-0.3 -31,-0.3 -31,-0.3 -0.683 10.8-180.0-105.5 160.9 -3.7 3.7 3.4 54 54 A d E -C 21 0B 18 -33,-2.8 -33,-3.5 -2,-0.2 6,-0.1 -0.948 27.0-161.1-161.5 139.8 -1.0 6.0 4.8 55 55 A N + 0 0 112 -2,-0.3 2,-0.2 -35,-0.2 -33,-0.1 0.255 69.5 98.2-104.5 7.9 0.3 9.4 3.9 56 56 A T S > S- 0 0 74 1,-0.1 3,-0.7 -35,-0.1 4,-0.3 -0.515 78.9-103.5 -94.2 164.0 3.6 8.8 5.7 57 57 A D T 3 S+ 0 0 101 1,-0.2 -54,-0.3 -2,-0.2 -1,-0.1 -0.467 99.6 9.0 -84.5 158.3 6.9 7.7 4.2 58 58 A R T 3 S+ 0 0 171 -56,-2.2 -1,-0.2 -46,-0.2 -55,-0.2 0.823 90.7 129.8 39.2 40.1 8.2 4.2 4.4 59 59 A d < 0 0 23 -3,-0.7 -1,-0.1 -57,-0.2 -2,-0.1 0.891 360.0 360.0 -85.3 -47.1 4.8 3.3 5.8 60 60 A N 0 0 0 -4,-0.3 -56,-2.0 -56,-0.1 -1,-0.2 -0.868 360.0 360.0-108.5 360.0 4.1 0.4 3.5