==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 01-AUG-11 3ZWJ . COMPND 2 MOLECULE: FRAGACEATOXIN C; . SOURCE 2 ORGANISM_SCIENTIFIC: ACTINIA FRAGACEA; . AUTHOR A.E.MECHALY,A.BELLOMIOA,K.MORANTEA,J.M.GONZALEZ-MANAS,D.M.A. . 1593 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 61767.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1167 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 90 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 609 38.2 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 . 18 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.6 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 . 215 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 135 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.1 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 18 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 9 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 . 17 18 9 0 0 1 26 27 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 3 3 0 0 0 0 0 6 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 3 A D 0 0 138 0, 0.0 2,-0.2 0, 0.0 19,-0.1 0.000 360.0 360.0 360.0 -3.4 -26.0 2.3 -73.9 2 4 A V > - 0 0 93 68,-0.1 3,-2.0 4,-0.1 68,-0.2 -0.487 360.0 -94.5 -95.1 168.6 -26.5 4.4 -70.7 3 5 A A T 3 S+ 0 0 8 1,-0.3 67,-0.2 -2,-0.2 69,-0.1 0.748 118.8 55.9 -56.6 -32.1 -29.8 5.4 -69.0 4 6 A G T 3 S+ 0 0 42 67,-0.1 -1,-0.3 55,-0.1 2,-0.1 0.614 94.6 108.7 -73.9 -4.6 -30.3 8.8 -70.6 5 7 A A < - 0 0 24 -3,-2.0 65,-2.4 55,-0.1 2,-0.5 -0.301 59.2-150.0 -91.7 152.9 -30.2 7.2 -74.1 6 8 A V E +A 69 0A 53 63,-0.2 63,-0.2 -2,-0.1 2,-0.2 -0.979 33.7 177.9-108.9 119.8 -32.5 6.3 -77.0 7 9 A I E -A 68 0A 28 61,-2.9 61,-3.0 -2,-0.5 2,-0.2 -0.643 40.9 -74.8-116.4 169.6 -31.2 3.2 -78.8 8 10 A D E > -A 67 0A 97 59,-0.2 3,-2.5 -2,-0.2 4,-0.4 -0.540 46.9-125.4 -62.3 131.7 -32.3 0.9 -81.7 9 11 A G G > S+ 0 0 1 57,-2.4 3,-1.8 1,-0.3 58,-0.2 0.817 109.4 61.6 -52.2 -36.4 -35.1 -1.1 -80.3 10 12 A A G 3 S+ 0 0 104 56,-0.3 -1,-0.3 1,-0.3 57,-0.1 0.720 97.2 61.3 -64.0 -21.9 -33.4 -4.4 -81.3 11 13 A G G < S+ 0 0 38 -3,-2.5 2,-0.5 2,-0.0 -1,-0.3 0.520 77.1 105.4 -83.1 -9.1 -30.6 -3.4 -78.9 12 14 A L < + 0 0 11 -3,-1.8 2,-0.3 -4,-0.4 3,-0.0 -0.642 50.4 122.6 -72.1 122.2 -33.0 -3.4 -75.9 13 15 A G S > S- 0 0 21 -2,-0.5 4,-1.6 1,-0.1 3,-0.4 -0.970 74.0 -76.4-165.9 178.3 -32.2 -6.5 -73.9 14 16 A F H > S+ 0 0 7 168,-0.3 4,-2.6 -2,-0.3 5,-0.2 0.867 120.4 54.6 -53.8 -45.0 -31.1 -7.9 -70.5 15 17 A D H > S+ 0 0 69 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.861 107.6 48.7 -65.9 -37.1 -27.4 -7.0 -70.8 16 18 A V H > S+ 0 0 33 -3,-0.4 4,-1.6 -5,-0.2 -1,-0.2 0.855 116.0 45.7 -63.9 -36.9 -28.1 -3.3 -71.5 17 19 A L H X S+ 0 0 0 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.802 107.8 55.0 -79.6 -32.8 -30.4 -3.2 -68.5 18 20 A K H X S+ 0 0 34 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.890 111.4 45.8 -65.0 -41.6 -28.1 -5.1 -66.1 19 21 A T H X S+ 0 0 63 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.900 110.0 53.3 -68.0 -42.5 -25.4 -2.5 -66.8 20 22 A V H < S+ 0 0 5 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.859 113.8 45.3 -57.2 -36.9 -27.8 0.4 -66.4 21 23 A L H >< S+ 0 0 6 -4,-1.6 3,-1.5 1,-0.2 -2,-0.2 0.913 112.0 47.5 -74.5 -49.7 -28.8 -1.1 -63.0 22 24 A E H >< S+ 0 0 113 -4,-2.5 3,-1.7 1,-0.3 -2,-0.2 0.755 100.4 70.2 -64.2 -24.8 -25.3 -1.9 -61.7 23 25 A A T 3< S+ 0 0 83 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.656 86.9 67.4 -65.6 -17.5 -24.3 1.7 -62.8 24 26 A L T < S- 0 0 32 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.502 100.1-141.3 -81.7 -6.2 -26.5 2.9 -59.9 25 27 A G < - 0 0 34 -3,-1.7 2,-1.6 1,-0.1 -1,-0.2 -0.178 48.6 -25.3 71.9-170.2 -24.1 1.5 -57.3 26 28 A N S S+ 0 0 164 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.544 76.9 144.2 -88.0 79.8 -25.2 -0.2 -54.1 27 29 A V - 0 0 36 -2,-1.6 3,-0.1 1,-0.1 -3,-0.1 -0.841 52.3-127.4-106.2 153.3 -28.6 1.1 -53.1 28 30 A K S S+ 0 0 79 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.896 96.2 29.9 -66.9 -44.0 -31.2 -1.1 -51.4 29 31 A R S S+ 0 0 41 53,-0.1 46,-2.5 47,-0.1 2,-0.3 -0.981 76.7 141.0-121.9 124.6 -34.0 -0.4 -53.9 30 32 A K E -Bc 74 167A 8 136,-2.2 138,-2.8 -2,-0.4 2,-0.3 -0.987 26.5-152.9-157.2 159.0 -33.3 0.5 -57.6 31 33 A I E -Bc 73 168A 0 42,-2.9 42,-1.9 -2,-0.3 2,-0.5 -0.992 10.0-155.9-141.8 142.6 -34.7 -0.1 -61.1 32 34 A A E -Bc 72 169A 0 136,-2.2 138,-2.9 -2,-0.3 2,-0.5 -0.974 20.5-165.6-114.2 115.2 -33.6 -0.2 -64.7 33 35 A V E +Bc 71 170A 0 38,-2.2 38,-2.0 -2,-0.5 2,-0.4 -0.882 9.6 179.7-104.0 125.7 -36.5 0.5 -67.2 34 36 A G E -Bc 70 171A 0 136,-2.8 138,-2.9 -2,-0.5 2,-0.5 -0.995 4.1-173.9-122.0 126.8 -36.1 -0.3 -70.9 35 37 A I E -Bc 69 172A 1 34,-2.4 34,-2.5 -2,-0.4 2,-0.6 -0.950 10.7-153.8-127.2 114.3 -39.1 0.4 -73.2 36 38 A D E -Bc 68 173A 11 136,-3.8 138,-2.9 -2,-0.5 2,-1.0 -0.748 8.5-148.0 -90.5 119.5 -39.0 -0.7 -76.9 37 39 A N E +Bc 67 174A 0 30,-2.6 29,-4.0 -2,-0.6 30,-0.9 -0.759 44.3 138.0 -91.3 97.2 -41.2 1.4 -79.2 38 40 A E E + c 0 175A 53 136,-2.8 138,-0.7 -2,-1.0 -1,-0.1 -0.087 39.3 110.2-121.4 31.1 -42.5 -0.7 -82.1 39 41 A S S S- 0 0 1 2,-0.3 136,-0.1 136,-0.2 3,-0.1 0.567 86.2-121.0 -81.5 -13.7 -46.0 0.9 -81.9 40 42 A G S S+ 0 0 11 1,-0.3 892,-0.6 -3,-0.1 2,-0.3 0.269 83.9 104.8 84.0 -11.4 -45.7 2.7 -85.2 41 43 A K B S-M 931 0B 36 890,-0.1 2,-0.5 23,-0.1 -1,-0.3 -0.728 74.8-122.2 -98.5 150.1 -46.3 5.9 -83.3 42 44 A T - 0 0 3 888,-0.5 51,-1.2 -2,-0.3 2,-0.4 -0.817 28.3-147.7 -89.0 127.9 -43.6 8.5 -82.3 43 45 A W E -NO 63 92C 0 20,-2.6 20,-2.7 -2,-0.5 2,-0.4 -0.799 10.9-166.3 -97.7 138.1 -43.4 9.0 -78.5 44 46 A T E -NO 62 91C 30 47,-2.8 47,-2.4 -2,-0.4 18,-0.2 -0.992 28.6-114.7-121.0 127.9 -42.5 12.4 -76.9 45 47 A A E + O 0 90C 15 16,-3.4 45,-0.2 -2,-0.4 3,-0.1 -0.298 36.6 168.2 -60.3 138.7 -41.6 12.4 -73.2 46 48 A M E - 0 0 35 43,-2.1 2,-0.3 1,-0.3 44,-0.2 0.662 53.2 -59.0-106.9 -70.9 -43.9 14.2 -70.8 47 49 A N E - O 0 89C 31 42,-1.1 42,-2.7 2,-0.0 2,-0.5 -0.974 30.1-115.5-164.7 170.1 -42.9 13.2 -67.2 48 50 A T E - O 0 88C 27 -2,-0.3 2,-0.7 40,-0.2 40,-0.3 -0.997 24.1-151.3-117.8 123.3 -42.2 10.6 -64.5 49 51 A Y E - O 0 87C 61 38,-3.5 38,-2.5 -2,-0.5 2,-0.8 -0.866 10.5-155.1 -90.5 115.6 -44.4 10.8 -61.5 50 52 A F E + O 0 86C 49 -2,-0.7 36,-0.3 36,-0.2 3,-0.1 -0.812 21.2 175.5 -92.0 103.5 -42.5 9.4 -58.5 51 53 A R E S+ 0 0 115 34,-1.7 2,-0.3 -2,-0.8 35,-0.2 0.878 84.1 3.5 -64.7 -40.2 -44.8 8.1 -55.8 52 54 A S E S+ O 0 85C 22 33,-2.5 33,-1.5 -3,-0.2 -1,-0.3 -0.987 118.1 7.9-142.0 151.2 -41.6 7.0 -54.0 53 55 A G - 0 0 6 -2,-0.3 2,-0.3 31,-0.2 22,-0.3 -0.190 68.2-117.4 76.4-168.0 -37.9 7.3 -54.8 54 56 A T B -D 74 0A 46 20,-3.1 20,-2.3 21,-0.0 2,-0.3 -0.937 13.5-154.7-161.1 170.7 -36.2 9.4 -57.5 55 57 A S - 0 0 19 -2,-0.3 18,-0.1 18,-0.2 -5,-0.1 -0.970 13.0-157.4-151.0 153.7 -34.1 9.6 -60.7 56 58 A D + 0 0 134 -2,-0.3 2,-0.2 2,-0.1 17,-0.1 0.216 58.9 121.2-115.8 13.7 -31.8 12.3 -62.2 57 59 A I - 0 0 33 15,-0.3 2,-0.7 1,-0.1 -2,-0.1 -0.540 69.7-124.7 -65.7 131.8 -32.1 10.8 -65.7 58 60 A V - 0 0 123 -2,-0.2 3,-0.1 1,-0.0 -2,-0.1 -0.807 35.9-112.6 -76.6 116.1 -33.6 13.2 -68.2 59 61 A L - 0 0 20 -2,-0.7 -14,-0.1 1,-0.1 -55,-0.1 -0.343 40.5 -99.0 -55.4 117.8 -36.6 11.2 -69.5 60 62 A P - 0 0 6 0, 0.0 -15,-0.2 0, 0.0 -1,-0.1 -0.193 38.9-154.0 -47.3 115.1 -35.6 10.4 -73.2 61 63 A H S S+ 0 0 115 1,-0.2 -16,-3.4 -17,-0.1 2,-0.6 0.894 70.3 32.3 -67.3 -49.5 -37.6 13.1 -75.1 62 64 A K E +N 44 0C 69 -18,-0.2 2,-0.6 -20,-0.0 -18,-0.2 -0.933 57.4 175.1-121.9 111.0 -38.1 11.7 -78.5 63 65 A V E -N 43 0C 0 -20,-2.7 -20,-2.6 -2,-0.6 3,-0.1 -0.866 16.3-165.3-116.2 95.9 -38.6 7.9 -79.1 64 66 A A > - 0 0 8 -2,-0.6 3,-1.3 -22,-0.2 -27,-0.2 -0.183 41.2 -68.6 -71.6 167.1 -39.4 7.2 -82.8 65 67 A H T 3 S+ 0 0 32 1,-0.2 -27,-0.2 -25,-0.2 889,-0.2 -0.379 125.3 26.0 -56.3 132.5 -40.8 3.8 -84.1 66 68 A G T 3 S+ 0 0 23 -29,-4.0 -57,-2.4 1,-0.3 2,-0.4 0.643 101.2 111.7 87.3 17.3 -38.1 1.1 -83.8 67 69 A K E < -AB 8 37A 47 -3,-1.3 -30,-2.6 -30,-0.9 2,-0.4 -0.957 52.9-149.5-126.5 140.9 -36.3 2.9 -81.0 68 70 A A E -AB 7 36A 0 -61,-3.0 -61,-2.9 -2,-0.4 2,-0.4 -0.878 9.1-141.7-108.2 142.0 -36.0 1.9 -77.3 69 71 A L E -AB 6 35A 0 -34,-2.5 -34,-2.4 -2,-0.4 2,-0.4 -0.851 9.3-151.0 -97.8 137.4 -35.6 4.2 -74.3 70 72 A L E + B 0 34A 0 -65,-2.4 2,-0.3 -2,-0.4 -36,-0.2 -0.872 26.5 162.7-101.1 141.7 -33.3 3.4 -71.4 71 73 A Y E - B 0 33A 8 -38,-2.0 -38,-2.2 -2,-0.4 2,-0.3 -0.974 16.8-163.1-152.9 159.8 -34.2 4.7 -67.9 72 74 A N E - B 0 32A 12 -2,-0.3 -15,-0.3 -40,-0.2 2,-0.3 -0.983 5.6-179.0-147.9 164.9 -33.5 4.2 -64.2 73 75 A G E - B 0 31A 0 -42,-1.9 -42,-2.9 -2,-0.3 2,-0.3 -0.961 3.7-172.8-153.1 165.0 -34.8 5.0 -60.6 74 76 A Q E -DB 54 30A 21 -20,-2.3 -20,-3.1 -2,-0.3 -44,-0.3 -0.978 34.5 -82.6-156.0 162.8 -33.8 4.4 -57.0 75 77 A K - 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0 0 13 25,-0.2 -4,-3.4 27,-0.1 2,-0.5 -0.325 63.4-115.7 -99.8 177.5 -52.8 9.5 -76.9 97 99 A T E -PQ 91 120C 0 23,-2.9 23,-3.0 -6,-0.3 2,-0.6 -0.966 8.2-152.2-120.6 126.0 -50.7 8.7 -73.8 98 100 A L E -PQ 90 119C 3 -8,-3.4 -8,-2.9 -2,-0.5 2,-0.5 -0.863 22.3-169.2 -87.4 121.4 -48.5 5.7 -73.1 99 101 A A E -PQ 89 118C 0 19,-2.8 19,-2.2 -2,-0.6 2,-0.5 -0.955 5.9-166.6-116.7 129.3 -48.3 5.3 -69.2 100 102 A V E -PQ 88 117C 2 -12,-2.8 -12,-2.6 -2,-0.5 2,-0.4 -0.945 2.8-161.0-122.5 115.1 -45.9 2.9 -67.5 101 103 A L E +PQ 87 116C 0 15,-2.0 15,-1.9 -2,-0.5 2,-0.3 -0.708 10.7 176.7 -88.1 137.7 -46.2 1.9 -63.8 102 104 A F E -PQ 86 115C 0 -16,-2.2 -16,-2.5 -2,-0.4 2,-0.4 -0.987 4.7-174.3-135.0 137.5 -43.3 0.4 -61.9 103 105 A S E +PQ 85 114C 3 11,-2.9 11,-1.8 -2,-0.3 -18,-0.2 -0.922 9.8 172.9-135.4 109.0 -43.4 -0.4 -58.2 104 106 A V E -P 84 0C 0 -20,-2.4 -20,-2.5 -2,-0.4 9,-0.1 -0.890 24.1-161.0-113.0 96.9 -40.3 -1.6 -56.3 105 107 A P - 0 0 11 0, 0.0 3,-0.1 0, 0.0 -23,-0.1 -0.217 20.9-139.7 -75.0 163.0 -41.4 -1.8 -52.6 106 108 A Y S S+ 0 0 45 -25,-0.3 2,-1.1 1,-0.2 -24,-0.1 0.914 89.8 61.5 -83.4 -51.9 -39.2 -1.8 -49.5 107 109 A D >> + 0 0 57 -26,-0.2 4,-2.1 1,-0.2 3,-1.0 -0.639 55.2 177.1 -84.2 98.2 -41.1 -4.4 -47.4 108 110 A Y T 34 S+ 0 0 75 -2,-1.1 -1,-0.2 1,-0.2 5,-0.1 0.436 77.2 70.3 -80.0 1.4 -41.2 -7.7 -49.3 109 111 A N T 34 S+ 0 0 110 1,-0.1 -1,-0.2 3,-0.0 -2,-0.1 0.729 117.8 18.6 -81.3 -25.2 -43.0 -9.3 -46.3 110 112 A W T <4 S+ 0 0 204 -3,-1.0 2,-0.2 1,-0.1 -2,-0.2 0.594 126.1 40.4-118.6 -21.2 -46.1 -7.2 -47.2 111 113 A Y < - 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