==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 12-JUN-03 1UG4 . COMPND 2 MOLECULE: CYTOTOXIN 6; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; . AUTHOR F.-Y.CHUNG,W.-G.WU,C.-J.CHEN . 60 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4169.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 29 48.3 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 . 21 35.0 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 . 2 3.3 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 . 1 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.3 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 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 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 64 0, 0.0 13,-2.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 146.1 83.3 11.3 -78.3 2 2 A K E -A 13 0A 91 11,-0.2 56,-3.4 17,-0.1 57,-0.4 -0.993 360.0-170.4-127.0 133.7 85.0 11.6 -81.6 3 3 A a E -A 12 0A 0 9,-2.5 9,-2.1 -2,-0.4 35,-0.1 -0.892 24.5-112.0-123.9 155.9 83.3 10.9 -85.0 4 4 A N E -A 11 0A 18 -2,-0.3 7,-0.3 7,-0.2 2,-0.3 -0.482 36.0-176.0 -79.8 154.6 84.5 10.6 -88.5 5 5 A Q - 0 0 40 5,-1.4 32,-0.2 2,-0.2 30,-0.0 -0.946 35.6-115.3-145.6 165.2 83.4 13.2 -91.0 6 6 A L S S+ 0 0 79 30,-0.5 31,-0.1 -2,-0.3 -1,-0.1 0.784 92.5 70.6 -74.3 -30.3 83.9 13.8 -94.8 7 7 A I S > S- 0 0 118 1,-0.1 3,-2.5 2,-0.0 4,-0.2 -0.599 95.1 -59.5 -91.0 148.9 86.0 17.0 -94.5 8 8 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.321 124.6 37.3 -61.4 149.9 89.7 17.0 -93.3 9 9 A P T 3 S- 0 0 76 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.919 96.9-142.0 -74.6 17.0 91.0 16.2 -90.7 10 10 A F S < S+ 0 0 120 -3,-2.5 -5,-1.4 1,-0.1 2,-0.3 0.561 72.7 62.2 72.8 10.7 88.2 13.6 -91.3 11 11 A Y E -A 4 0A 110 -7,-0.3 2,-0.3 -4,-0.2 -7,-0.2 -0.966 60.7-167.4-155.8 159.9 87.3 13.4 -87.6 12 12 A K E -A 3 0A 83 -9,-2.1 -9,-2.5 -2,-0.3 2,-0.5 -0.969 25.8-118.8-158.9 140.9 85.9 15.7 -85.0 13 13 A T E -A 2 0A 83 -2,-0.3 -11,-0.2 -11,-0.2 2,-0.1 -0.676 40.3-123.1 -79.7 124.3 85.4 15.9 -81.3 14 14 A b - 0 0 15 -13,-2.6 3,-0.1 -2,-0.5 -1,-0.1 -0.436 19.9-122.6 -70.6 140.0 81.7 16.2 -80.5 15 15 A A > - 0 0 67 1,-0.2 3,-1.8 -2,-0.1 -1,-0.1 -0.328 48.3 -74.6 -74.1 164.3 80.6 19.2 -78.5 16 16 A A T 3 S+ 0 0 104 1,-0.2 -1,-0.2 3,-0.1 3,-0.1 -0.366 123.2 38.3 -60.8 138.3 78.7 18.5 -75.3 17 17 A G T 3 S+ 0 0 49 -3,-0.1 2,-1.0 22,-0.1 -1,-0.2 -0.114 94.9 91.2 110.5 -34.3 75.1 17.4 -76.1 18 18 A K < + 0 0 83 -3,-1.8 22,-0.2 1,-0.1 -4,-0.1 -0.793 39.8 155.0 -98.1 95.5 76.2 15.3 -79.1 19 19 A N + 0 0 104 -2,-1.0 2,-0.3 21,-0.2 21,-0.1 0.020 52.2 72.0-110.2 28.0 76.9 11.8 -77.9 20 20 A L E -B 39 0B 34 19,-1.3 19,-2.2 -19,-0.1 2,-0.3 -0.985 62.3-147.6-140.9 148.6 76.3 9.9 -81.1 21 21 A a E -BC 38 54B 0 33,-3.0 33,-2.1 -2,-0.3 2,-0.3 -0.843 27.2-174.8-108.6 150.2 78.1 9.5 -84.4 22 22 A Y E -BC 37 53B 18 15,-2.2 15,-1.7 -2,-0.3 2,-0.4 -0.959 23.3-154.0-145.9 165.7 76.0 9.1 -87.6 23 23 A K E -BC 36 52B 42 29,-1.9 29,-2.1 -2,-0.3 2,-0.5 -0.989 17.4-149.6-137.4 137.0 76.2 8.4 -91.3 24 24 A M E -BC 35 51B 29 11,-2.7 10,-2.9 -2,-0.4 11,-1.0 -0.948 11.9-170.1-116.6 131.8 73.4 9.5 -93.7 25 25 A F E -BC 33 50B 40 25,-3.1 25,-2.8 -2,-0.5 2,-0.5 -0.878 13.7-145.1-118.9 150.9 72.5 7.6 -96.9 26 26 A M E > -BC 29 49B 81 3,-0.6 3,-0.6 6,-0.6 23,-0.2 -0.959 35.3-103.5-115.0 130.3 70.3 8.6 -99.8 27 27 A V T 3 S+ 0 0 70 21,-2.1 21,-0.0 -2,-0.5 20,-0.0 -0.095 106.4 30.1 -51.3 149.2 68.3 5.8 -101.5 28 28 A A T 3 S+ 0 0 93 1,-0.0 -1,-0.2 3,-0.0 20,-0.0 0.753 123.4 56.0 68.9 25.6 69.5 4.6 -104.8 29 29 A A E X +B 26 0B 31 -3,-0.6 -3,-0.6 3,-0.0 3,-0.6 0.021 55.3 138.4-176.6 45.7 73.0 5.4 -103.6 30 30 A P E 3 + 0 0 86 0, 0.0 -3,-0.1 0, 0.0 4,-0.0 0.886 69.2 68.2 -68.1 -37.7 73.7 3.6 -100.3 31 31 A K E 3 S+ 0 0 173 1,-0.1 -2,-0.0 -6,-0.0 -6,-0.0 0.824 99.1 61.0 -49.5 -33.6 77.2 2.7 -101.4 32 32 A V E < S- 0 0 78 -3,-0.6 -6,-0.6 -6,-0.2 2,-0.2 -0.860 81.2-141.1-104.5 127.1 77.9 6.5 -101.1 33 33 A P E -B 25 0B 45 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.550 10.2-168.1 -82.2 148.6 77.6 8.4 -97.8 34 34 A V E S+ 0 0 67 -10,-2.9 2,-0.3 1,-0.4 -9,-0.2 0.724 70.9 7.8-106.1 -31.8 76.1 11.9 -97.9 35 35 A K E +B 24 0B 93 -11,-1.0 -11,-2.7 -30,-0.0 -1,-0.4 -0.991 57.4 178.4-153.7 142.6 76.9 13.1 -94.4 36 36 A R E +B 23 0B 66 -2,-0.3 -30,-0.5 -13,-0.2 2,-0.3 -0.990 34.0 84.7-144.7 139.2 78.9 11.8 -91.4 37 37 A G E -B 22 0B 3 -15,-1.7 -15,-2.2 -2,-0.3 2,-0.2 -0.990 68.6 -31.0 166.6-158.6 79.5 13.5 -88.1 38 38 A b E +B 21 0B 26 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.606 51.1 169.1 -92.0 154.3 78.3 14.1 -84.5 39 39 A I E -B 20 0B 26 -19,-2.2 -19,-1.3 -2,-0.2 -20,-0.2 -0.991 37.7-136.1-161.2 158.2 74.6 14.4 -83.5 40 40 A D S S+ 0 0 84 -2,-0.3 2,-0.3 1,-0.2 -21,-0.2 0.884 91.8 16.3 -84.3 -43.7 72.3 14.5 -80.4 41 41 A V S S- 0 0 86 -21,-0.1 -1,-0.2 -23,-0.1 -21,-0.1 -0.956 84.0-107.3-131.3 149.1 69.6 12.1 -81.5 42 42 A c - 0 0 59 -2,-0.3 3,-0.1 -3,-0.1 11,-0.1 -0.673 42.7-126.1 -79.0 110.7 69.6 9.5 -84.3 43 43 A P - 0 0 35 0, 0.0 2,-0.2 0, 0.0 8,-0.2 -0.207 27.0-103.6 -56.0 144.2 67.3 11.0 -87.0 44 44 A K - 0 0 190 1,-0.1 2,-0.1 6,-0.1 5,-0.1 -0.502 35.0-125.9 -72.5 134.8 64.4 8.8 -88.2 45 45 A S - 0 0 63 -2,-0.2 5,-0.2 6,-0.2 2,-0.2 -0.393 28.9-176.4 -77.5 158.4 64.9 7.1 -91.5 46 46 A S - 0 0 66 3,-3.2 5,-0.0 -2,-0.1 -1,-0.0 -0.660 47.1 -79.6-136.5-168.2 62.4 7.4 -94.4 47 47 A L S S+ 0 0 155 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.690 130.3 31.7 -72.6 -19.6 61.9 6.0 -97.9 48 48 A L S S+ 0 0 126 1,-0.2 -21,-2.1 -22,-0.1 2,-0.4 0.679 120.2 44.9-110.5 -25.9 64.4 8.5 -99.2 49 49 A V E -C 26 0B 29 -23,-0.2 -3,-3.2 -5,-0.1 2,-0.4 -0.981 61.1-167.2-127.2 132.1 66.9 9.0 -96.4 50 50 A K E -C 25 0B 81 -25,-2.8 -25,-3.1 -2,-0.4 2,-0.4 -0.932 3.8-162.6-118.5 140.5 68.5 6.4 -94.2 51 51 A Y E -C 24 0B 56 -2,-0.4 2,-0.4 -27,-0.2 -27,-0.2 -0.966 6.5-173.3-124.4 139.4 70.4 7.0 -90.9 52 52 A V E -C 23 0B 74 -29,-2.1 -29,-1.9 -2,-0.4 2,-0.3 -0.999 13.6-173.6-128.9 127.6 72.9 4.7 -89.1 53 53 A c E +C 22 0B 36 -2,-0.4 2,-0.3 -31,-0.2 -31,-0.2 -0.927 10.0 174.5-128.3 150.1 74.2 5.8 -85.7 54 54 A d E -C 21 0B 34 -33,-2.1 -33,-3.0 -2,-0.3 6,-0.1 -0.929 24.1-139.3-144.2 167.1 76.7 4.5 -83.2 55 55 A N + 0 0 114 -2,-0.3 2,-0.3 -35,-0.2 -52,-0.0 0.083 66.3 82.0-127.3 31.3 78.2 5.7 -79.9 56 56 A T S > S- 0 0 88 -55,-0.1 3,-1.7 1,-0.0 4,-0.2 -0.911 90.6 -68.0-128.8 156.6 81.9 5.0 -79.7 57 57 A D T 3 S- 0 0 94 -2,-0.3 -54,-0.2 1,-0.3 -2,-0.1 -0.137 111.4 -11.8 -50.5 130.5 84.9 7.0 -81.2 58 58 A R T 3 S+ 0 0 156 -56,-3.4 -1,-0.3 -46,-0.2 -55,-0.2 0.726 88.4 136.3 50.1 34.0 85.1 7.0 -85.0 59 59 A d < 0 0 46 -3,-1.7 -1,-0.1 -57,-0.4 -2,-0.1 0.589 360.0 360.0 -82.7 -12.4 82.5 4.2 -85.3 60 60 A N 0 0 9 -4,-0.2 -56,-0.1 -6,-0.1 -37,-0.1 -0.489 360.0 360.0 -99.5 360.0 80.7 5.9 -88.2