==== 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 06-JUN-12 3VTS . COMPND 2 MOLECULE: CYTOTOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HEMACHATUS HAEMACHATUS; . AUTHOR C.JOBICHEN,J.SIVARAMAN . 122 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7596.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 60 49.2 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 . 42 34.4 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 . 4 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 . 6 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 6.6 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+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 2 0 0 2 2 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 . 2 2 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 58 0, 0.0 14,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 141.2 72.9 41.8 11.1 2 2 A K E +A 14 0A 87 12,-0.3 57,-4.0 18,-0.1 58,-0.4 -0.974 360.0 179.4-117.0 133.5 74.5 44.4 8.9 3 3 A a E -A 13 0A 0 10,-2.0 10,-1.9 -2,-0.4 2,-0.2 -0.964 36.4-105.9-129.0 149.1 72.5 47.1 7.1 4 4 A H E -A 12 0A 29 -2,-0.3 19,-0.3 8,-0.2 8,-0.3 -0.512 36.4-177.1 -59.9 137.0 73.3 50.0 4.8 5 5 A N + 0 0 45 6,-0.8 2,-0.3 -2,-0.2 32,-0.2 0.241 53.3 56.2-130.1 15.5 72.7 53.1 6.9 6 6 A K S S- 0 0 104 5,-0.4 30,-0.1 2,-0.3 32,-0.1 -0.895 80.1-117.2-135.5 167.9 73.4 56.1 4.6 7 7 A L S S+ 0 0 30 -2,-0.3 29,-0.1 28,-0.2 102,-0.0 0.474 96.2 79.1 -92.1 1.4 71.9 57.2 1.3 8 8 A V S S- 0 0 64 1,-0.2 -2,-0.3 3,-0.0 -3,-0.1 -0.614 95.4 -94.3 -89.1 162.6 75.3 56.9 -0.4 9 9 A P S S+ 0 0 105 0, 0.0 2,-2.7 0, 0.0 -1,-0.2 -0.095 90.4 14.9 -70.0 173.8 76.3 53.3 -1.3 10 10 A F S S+ 0 0 154 49,-0.1 49,-0.0 1,-0.1 0, 0.0 -0.199 82.3 119.1 71.9 -54.7 78.5 50.8 0.6 11 11 A L + 0 0 80 -2,-2.7 -6,-0.8 -7,-0.1 -5,-0.4 -0.150 38.9 163.4 -46.8 138.1 78.6 52.3 4.1 12 12 A S E -A 4 0A 45 -8,-0.3 2,-0.3 -7,-0.1 -8,-0.2 -0.967 26.3-152.7-153.9 168.8 77.0 50.0 6.8 13 13 A K E -A 3 0A 91 -10,-1.9 -10,-2.0 -2,-0.3 2,-0.5 -0.946 30.6-107.9-138.4 158.1 76.8 49.3 10.5 14 14 A T E -A 2 0A 93 -2,-0.3 -12,-0.3 -12,-0.2 25,-0.1 -0.822 46.1-113.8 -85.1 128.6 76.1 46.3 12.5 15 15 A b - 0 0 14 -14,-2.9 3,-0.1 -2,-0.5 7,-0.0 -0.349 27.1-114.9 -63.5 139.2 72.6 46.5 14.0 16 16 A P > - 0 0 59 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.255 49.3 -74.5 -62.9 156.0 72.1 46.8 17.8 17 17 A E T 3 S+ 0 0 197 1,-0.2 3,-0.1 3,-0.1 0, 0.0 -0.271 122.2 30.2 -49.8 137.0 70.5 44.0 19.8 18 18 A G T 3 S+ 0 0 51 -3,-0.1 2,-0.9 1,-0.1 -1,-0.2 0.033 96.5 93.9 98.4 -27.7 66.7 44.0 19.1 19 19 A K < + 0 0 77 -3,-1.9 22,-0.3 1,-0.1 -1,-0.1 -0.817 37.4 156.4-101.8 96.3 66.9 45.4 15.6 20 20 A N + 0 0 115 -2,-0.9 2,-0.4 21,-0.2 21,-0.2 0.024 50.2 78.4-110.0 25.6 66.9 42.4 13.2 21 21 A L E -B 40 0B 41 19,-1.8 19,-2.5 -20,-0.1 2,-0.3 -0.998 64.5-144.1-131.6 139.5 65.6 44.2 10.1 22 22 A a E -BC 39 55B 0 33,-3.1 33,-1.8 -2,-0.4 2,-0.3 -0.711 23.9-162.9 -87.8 149.4 67.2 46.4 7.5 23 23 A Y E -BC 38 54B 3 15,-2.3 15,-1.5 -2,-0.3 2,-0.4 -0.972 13.6-168.2-133.6 152.6 65.0 49.2 6.2 24 24 A K E -BC 37 53B 62 29,-2.2 29,-2.7 -2,-0.3 2,-0.4 -0.968 8.1-158.1-138.5 124.2 65.1 51.5 3.1 25 25 A M E +BC 36 52B 4 11,-2.9 10,-2.9 -2,-0.4 11,-1.0 -0.864 17.2 170.9-100.8 136.5 62.9 54.6 2.6 26 26 A T E -BC 34 51B 11 25,-2.5 25,-3.0 -2,-0.4 2,-0.4 -0.943 41.2-102.5-133.1 155.8 62.3 56.0 -0.8 27 27 A L E > -BC 30 50B 42 3,-0.7 3,-1.7 6,-0.6 23,-0.3 -0.683 35.0-127.3 -70.9 132.6 60.0 58.6 -2.2 28 28 A M T 3 S+ 0 0 85 21,-2.5 -1,-0.1 -2,-0.4 22,-0.1 0.839 111.0 48.5 -52.9 -33.6 57.1 56.7 -3.9 29 29 A K T 3 S+ 0 0 194 20,-0.4 -1,-0.3 1,-0.2 21,-0.1 0.633 116.3 43.1 -82.4 -14.3 57.8 58.7 -7.1 30 30 A M E X +B 27 0B 93 -3,-1.7 3,-1.3 3,-0.1 -3,-0.7 -0.664 60.9 166.2-131.5 77.1 61.6 58.1 -7.0 31 31 A P E 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.676 71.6 66.5 -66.0 -17.3 62.2 54.4 -6.1 32 32 A K E 3 S+ 0 0 190 1,-0.1 -2,-0.0 -5,-0.1 -6,-0.0 0.585 89.9 71.6 -81.2 -12.8 65.9 54.6 -7.2 33 33 A I E < - 0 0 75 -3,-1.3 -6,-0.6 -6,-0.2 2,-0.3 -0.903 69.3-150.7-114.8 109.8 66.9 57.1 -4.4 34 34 A P E -B 26 0B 22 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.593 12.8-177.4 -70.6 133.5 67.2 55.9 -0.8 35 35 A I E S+ 0 0 6 -10,-2.9 76,-0.6 1,-0.4 77,-0.4 0.590 71.4 9.5-106.1 -17.4 66.4 58.9 1.4 36 36 A K E +B 25 0B 6 -11,-1.0 -11,-2.9 -30,-0.1 -1,-0.4 -0.919 68.0 172.4-163.2 131.5 67.0 57.1 4.7 37 37 A R E +B 24 0B 27 -2,-0.3 2,-0.3 -32,-0.2 -13,-0.2 -0.980 21.0 98.3-142.4 153.6 68.4 53.7 5.5 38 38 A G E -B 23 0B 4 -15,-1.5 -15,-2.3 -2,-0.3 2,-0.3 -0.987 63.8 -41.0 167.0-157.5 69.5 51.7 8.6 39 39 A b E +B 22 0B 6 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.688 48.1 172.1 -99.2 155.4 68.4 49.1 11.1 40 40 A T E -B 21 0B 17 -19,-2.5 -19,-1.8 -2,-0.3 3,-0.1 -0.974 31.7-145.4-154.8 157.9 65.0 48.7 12.7 41 41 A D S S+ 0 0 107 1,-0.3 2,-0.4 -2,-0.3 -21,-0.2 0.879 93.5 26.5 -92.8 -50.2 63.1 46.2 15.0 42 42 A A S S- 0 0 62 -21,-0.1 -1,-0.3 -23,-0.0 -21,-0.1 -0.915 98.2-103.9-109.2 140.4 59.7 46.6 13.5 43 43 A c - 0 0 59 -2,-0.4 11,-0.1 -3,-0.1 -20,-0.1 -0.477 38.9-119.6 -66.9 122.1 59.3 47.6 9.9 44 44 A P - 0 0 24 0, 0.0 2,-0.2 0, 0.0 8,-0.1 -0.221 31.0-106.8 -59.3 148.7 58.2 51.3 9.6 45 45 A K - 0 0 102 1,-0.1 2,-0.0 6,-0.1 5,-0.0 -0.472 28.9-118.3 -82.1 146.0 54.9 52.0 7.9 46 46 A S - 0 0 51 -2,-0.2 2,-0.2 6,-0.1 5,-0.2 -0.327 26.5-156.6 -74.1 163.8 54.6 53.5 4.5 47 47 A S - 0 0 19 3,-2.5 51,-0.1 50,-0.1 21,-0.1 -0.743 38.6 -89.0-126.6-177.9 52.9 56.9 3.9 48 48 A L S S+ 0 0 137 -2,-0.2 50,-0.1 1,-0.2 3,-0.1 0.754 129.2 28.4 -61.3 -25.4 51.3 58.5 0.9 49 49 A L S S+ 0 0 65 48,-0.6 -21,-2.5 1,-0.1 2,-0.4 0.638 116.5 61.9-109.4 -23.2 54.7 60.0 -0.1 50 50 A V E -C 27 0B 1 47,-0.4 -3,-2.5 -23,-0.3 2,-0.4 -0.916 58.0-159.2-119.0 129.8 57.2 57.4 1.3 51 51 A K E -C 26 0B 93 -25,-3.0 -25,-2.5 -2,-0.4 2,-0.5 -0.860 11.4-157.2 -98.1 138.9 57.7 53.7 0.6 52 52 A V E -C 25 0B 14 -2,-0.4 2,-0.4 -27,-0.2 -27,-0.2 -0.956 4.4-166.3-120.6 114.2 59.5 51.6 3.1 53 53 A V E -C 24 0B 69 -29,-2.7 -29,-2.2 -2,-0.5 2,-0.4 -0.761 6.8-169.9 -87.0 138.9 61.3 48.3 2.2 54 54 A c E +C 23 0B 41 -2,-0.4 2,-0.3 -31,-0.2 -31,-0.2 -0.997 11.7 163.4-129.5 139.9 62.3 45.9 5.0 55 55 A d E -C 22 0B 15 -33,-1.8 -33,-3.1 -2,-0.4 6,-0.1 -0.973 29.4-144.9-151.6 157.5 64.5 42.8 4.6 56 56 A N + 0 0 112 -2,-0.3 2,-0.3 -35,-0.2 -33,-0.0 0.125 64.0 90.9-125.4 23.3 66.5 40.6 6.9 57 57 A K S > S- 0 0 124 1,-0.1 3,-1.6 -56,-0.1 4,-0.2 -0.792 90.8 -71.0-107.5 162.4 69.7 39.4 5.2 58 58 A D T 3 S- 0 0 94 -2,-0.3 -55,-0.2 1,-0.3 -2,-0.1 -0.259 111.5 -13.2 -54.6 125.4 73.0 41.3 5.4 59 59 A K T 3 S+ 0 0 82 -57,-4.0 -1,-0.3 1,-0.1 -56,-0.2 0.794 88.8 142.6 55.6 33.5 73.1 44.6 3.6 60 60 A d < 0 0 40 -3,-1.6 -1,-0.1 -58,-0.4 -2,-0.1 0.591 360.0 360.0 -81.1 -13.0 69.9 43.7 1.8 61 61 A N 0 0 14 -4,-0.2 -37,-0.1 -6,-0.1 -56,-0.1 -0.043 360.0 360.0 -93.5 360.0 68.6 47.2 1.9 62 !* 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 63 1 B L 0 0 60 0, 0.0 14,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 139.6 49.9 61.0 23.5 64 2 B K E -D 76 0C 87 12,-0.3 57,-4.2 18,-0.1 58,-0.4 -0.971 360.0-179.7-117.2 132.7 48.3 61.9 20.2 65 3 B e E -D 75 0C 0 10,-2.1 10,-1.9 -2,-0.4 2,-0.2 -0.955 36.0-107.3-127.3 147.7 50.3 62.6 17.1 66 4 B H E -D 74 0C 29 -2,-0.3 19,-0.3 8,-0.2 8,-0.2 -0.536 36.5-177.1 -61.0 137.1 49.6 63.6 13.5 67 5 B N + 0 0 43 6,-0.8 2,-0.3 -2,-0.2 32,-0.3 0.260 53.0 55.9-130.5 14.0 50.2 60.4 11.4 68 6 B K S S- 0 0 102 5,-0.4 30,-0.1 2,-0.3 -21,-0.0 -0.861 80.3-117.0-133.9 169.5 49.6 61.3 7.8 69 7 B L S S+ 0 0 31 -2,-0.3 29,-0.1 28,-0.2 -22,-0.0 0.472 96.0 79.7 -93.0 0.5 51.1 63.9 5.5 70 8 B V S S- 0 0 64 1,-0.2 -2,-0.3 3,-0.0 -3,-0.1 -0.594 95.2 -95.0 -87.8 164.4 47.8 65.6 5.1 71 9 B P S S+ 0 0 106 0, 0.0 2,-2.6 0, 0.0 -1,-0.2 -0.140 90.3 15.4 -72.6 174.5 46.7 67.9 7.9 72 10 B F S S+ 0 0 154 49,-0.1 49,-0.0 1,-0.1 0, 0.0 -0.200 82.4 118.5 71.6 -53.6 44.5 67.2 11.0 73 11 B L + 0 0 83 -2,-2.6 -6,-0.8 -7,-0.1 -5,-0.4 -0.157 39.1 164.5 -49.1 139.0 44.4 63.3 11.1 74 12 B S E -D 66 0C 46 -8,-0.2 2,-0.3 -7,-0.1 -8,-0.2 -0.968 25.9-152.9-151.9 169.0 45.8 61.8 14.2 75 13 B K E -D 65 0C 91 -10,-1.9 -10,-2.1 -2,-0.3 2,-0.5 -0.946 30.3-108.5-137.1 159.0 46.1 58.6 16.2 76 14 B T E -D 64 0C 92 -2,-0.3 -12,-0.3 -12,-0.2 25,-0.1 -0.803 45.5-114.3 -84.3 128.7 46.7 57.9 19.9 77 15 B f - 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0 0 76 -3,-1.4 -6,-0.6 -6,-0.2 2,-0.2 -0.906 69.8-149.5-114.5 109.7 56.2 69.2 3.4 96 34 B P E -E 88 0D 22 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.559 13.2-177.5 -70.0 132.9 55.9 66.3 5.9 97 35 B I E S+ 0 0 6 -10,-2.9 -48,-0.6 1,-0.4 -47,-0.4 0.606 71.4 8.4-105.3 -18.0 56.7 63.1 4.1 98 36 B K E +E 87 0D 5 -11,-1.0 -11,-2.9 -30,-0.1 -1,-0.4 -0.917 68.1 172.1-164.1 131.7 56.0 60.8 7.0 99 37 B R E +E 86 0D 29 -2,-0.3 2,-0.3 -32,-0.3 -13,-0.2 -0.981 21.2 97.4-143.5 154.5 54.5 61.4 10.5 100 38 B G E -E 85 0D 4 -15,-1.5 -15,-2.3 -2,-0.3 2,-0.3 -0.987 64.0 -39.7 163.6-156.9 53.4 59.3 13.5 101 39 B f E +E 84 0D 7 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.689 47.9 171.5-101.6 155.7 54.4 58.0 16.9 102 40 B T E -E 83 0D 18 -19,-2.5 -19,-2.0 -2,-0.3 3,-0.1 -0.977 31.7-145.2-155.5 158.6 57.8 56.7 17.9 103 41 B D S S+ 0 0 108 1,-0.3 2,-0.4 -2,-0.3 -21,-0.2 0.876 93.4 26.7 -92.6 -53.5 59.6 55.6 21.1 104 42 B A S S- 0 0 64 -21,-0.1 -1,-0.3 -23,-0.0 -21,-0.1 -0.905 98.1-103.8-107.4 139.5 63.1 56.8 20.3 105 43 B g - 0 0 60 -2,-0.4 11,-0.1 -3,-0.1 -20,-0.1 -0.445 39.0-119.4 -64.5 122.9 63.6 59.7 17.9 106 44 B P - 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