==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 21-JAN-99 1B7D . COMPND 2 MOLECULE: PROTEIN (NEUROTOXIN TS1); . SOURCE 2 ORGANISM_SCIENTIFIC: TITYUS SERRULATUS; . AUTHOR I.POLIKARPOV,M.S.SANCHES JR.,S.MARANGONI,M.H.TOYAMA, . 61 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4445.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 35 57.4 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 . 13 21.3 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 . 1 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 . 3 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 1 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 . 2 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 K 0 0 96 0, 0.0 46,-2.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 145.5 11.0 -8.4 12.1 2 2 A E + 0 0 105 44,-0.2 2,-0.3 43,-0.2 43,-0.2 -0.858 360.0 115.0-131.4 162.3 10.8 -4.6 12.0 3 3 A G E -A 44 0A 8 41,-1.9 41,-2.9 -2,-0.3 2,-0.3 -0.919 63.0 -54.7 162.7 174.6 10.8 -2.0 9.2 4 4 A Y E -A 43 0A 68 50,-0.3 50,-2.7 -2,-0.3 39,-0.2 -0.585 54.2-120.7 -77.5 142.7 8.8 0.7 7.5 5 5 A L - 0 0 8 37,-1.7 8,-2.1 -2,-0.3 2,-0.4 -0.474 23.8-142.2 -79.4 144.7 5.3 -0.3 6.3 6 6 A M B -D 12 0B 45 46,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.887 8.1-134.3-104.9 152.8 4.6 0.0 2.5 7 7 A D > - 0 0 45 4,-2.7 3,-1.4 -2,-0.4 6,-0.1 -0.172 48.3 -74.6 -87.7-165.8 1.3 1.2 1.0 8 8 A H T 3 S+ 0 0 169 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.599 132.7 47.6 -65.9 -15.8 -0.4 -0.5 -1.9 9 9 A E T 3 S- 0 0 141 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.471 121.3 -99.1-104.0 -3.8 2.1 0.9 -4.4 10 10 A G S < S+ 0 0 17 -3,-1.4 50,-0.5 1,-0.3 45,-0.2 0.612 81.2 131.6 95.8 12.5 5.3 0.1 -2.5 11 11 A a - 0 0 19 48,-0.1 -4,-2.7 1,-0.1 -1,-0.3 -0.651 69.5 -90.8 -88.1 159.4 5.7 3.6 -1.0 12 12 A K B -D 6 0B 78 49,-0.3 2,-0.7 -6,-0.2 -6,-0.2 -0.357 47.5-110.4 -69.0 143.1 6.4 4.3 2.6 13 13 A L - 0 0 23 -8,-2.1 29,-2.7 29,-0.3 2,-0.2 -0.655 36.9-133.3 -77.3 114.6 3.1 4.7 4.5 14 14 A S B +B 41 0A 64 -2,-0.7 27,-0.3 27,-0.2 -1,-0.1 -0.410 29.6 177.9 -73.2 144.3 2.9 8.3 5.5 15 15 A b > + 0 0 3 25,-2.7 3,-1.2 -2,-0.2 26,-0.2 0.222 31.2 142.3-125.6 22.4 1.9 9.4 9.0 16 16 A F T 3 S- 0 0 118 24,-0.7 -2,-0.0 1,-0.3 25,-0.0 -0.357 86.2 -6.3 -61.6 126.4 2.2 13.2 8.3 17 17 A I T 3 S+ 0 0 145 1,-0.2 -1,-0.3 -2,-0.1 -3,-0.0 0.918 101.5 137.6 45.4 56.4 -0.7 14.7 10.3 18 18 A R < - 0 0 133 -3,-1.2 -1,-0.2 1,-0.0 3,-0.1 -0.904 60.1 -95.7-119.3 155.9 -2.2 11.4 11.2 19 19 A P > - 0 0 94 0, 0.0 3,-1.6 0, 0.0 4,-0.3 -0.331 47.1 -89.6 -67.8 161.6 -3.5 10.8 14.7 20 20 A S T 3 S+ 0 0 130 1,-0.2 16,-0.0 2,-0.1 -5,-0.0 -0.373 116.2 33.3 -67.1 144.7 -1.4 9.1 17.3 21 21 A G T 3> S+ 0 0 50 -3,-0.1 4,-2.5 14,-0.1 -1,-0.2 0.248 83.2 111.2 93.4 -17.1 -1.9 5.3 17.1 22 22 A Y H <> S+ 0 0 20 -3,-1.6 4,-2.5 1,-0.2 5,-0.1 0.912 81.3 44.5 -57.7 -48.9 -2.5 5.3 13.4 23 23 A c H > S+ 0 0 4 -4,-0.3 4,-3.0 1,-0.2 13,-0.2 0.878 111.0 53.5 -68.3 -36.8 0.8 3.5 12.8 24 24 A G H > S+ 0 0 27 11,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.890 111.5 47.4 -59.1 -44.7 0.2 1.0 15.6 25 25 A R H X S+ 0 0 153 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.944 113.4 45.9 -61.4 -47.3 -3.2 0.2 14.0 26 26 A E H X S+ 0 0 53 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.857 113.8 48.9 -68.1 -34.7 -1.8 -0.2 10.5 27 27 A d H ><>S+ 0 0 0 -4,-3.0 5,-2.9 1,-0.2 3,-0.5 0.896 109.2 55.0 -66.5 -40.2 1.1 -2.4 11.8 28 28 A G H ><5S+ 0 0 39 -4,-2.3 3,-1.7 1,-0.3 -2,-0.2 0.854 102.7 54.5 -64.3 -38.8 -1.4 -4.5 13.8 29 29 A I H 3<5S+ 0 0 125 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.830 107.8 50.7 -63.1 -29.5 -3.5 -5.2 10.7 30 30 A K T <<5S- 0 0 113 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.251 129.1-100.0 -90.0 9.1 -0.3 -6.6 9.0 31 31 A K T < 5S+ 0 0 148 -3,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.546 76.1 142.0 84.0 16.1 0.3 -8.7 12.2 32 32 A G < - 0 0 9 -5,-2.9 -1,-0.3 -6,-0.1 14,-0.2 -0.522 47.9-143.2 -85.7 151.4 2.9 -6.5 13.9 33 33 A S S S+ 0 0 99 12,-1.0 2,-0.3 -2,-0.2 13,-0.2 0.597 78.3 11.8 -90.4 -14.6 2.9 -6.1 17.6 34 34 A S E +C 45 0A 66 11,-1.5 11,-2.9 -11,-0.1 2,-0.3 -0.972 60.2 172.3-160.8 151.8 3.8 -2.5 17.8 35 35 A G E -C 44 0A 15 -2,-0.3 -11,-0.3 9,-0.2 2,-0.3 -0.957 4.3-175.1-157.7 159.4 4.2 0.5 15.5 36 36 A Y E -C 43 0A 119 7,-2.1 7,-2.7 -2,-0.3 2,-1.1 -0.963 40.3 -94.4-152.9 162.5 4.9 4.3 15.7 37 37 A b E -C 42 0A 52 -2,-0.3 2,-1.9 5,-0.2 5,-0.2 -0.755 30.8-171.3 -85.0 102.7 5.1 7.3 13.5 38 38 A A E > -C 41 0A 15 3,-1.9 3,-2.0 -2,-1.1 -23,-0.1 -0.628 60.0 -87.5 -88.9 65.3 8.8 7.5 12.7 39 39 A W T 3 S+ 0 0 172 -2,-1.9 -25,-0.1 1,-0.4 3,-0.0 0.073 110.1 14.0 -35.4 128.0 7.8 10.8 11.1 40 40 A P T 3 S+ 0 0 70 0, 0.0 -25,-2.7 0, 0.0 -24,-0.7 -0.924 130.3 36.9-101.3 24.8 6.9 11.1 8.4 41 41 A A E < S-BC 14 38A 5 -3,-2.0 -3,-1.9 -27,-0.3 2,-0.3 -0.896 80.7-100.6-134.0 158.2 6.3 7.4 7.9 42 42 A c E - C 0 37A 2 -29,-2.7 -37,-1.7 -2,-0.3 2,-0.4 -0.589 30.4-163.7 -77.4 143.0 5.1 4.5 9.9 43 43 A Y E -AC 4 36A 37 -7,-2.7 -7,-2.1 -2,-0.3 2,-0.3 -0.924 7.8-157.9-126.4 136.4 7.6 2.0 11.4 44 44 A d E -AC 3 35A 0 -41,-2.9 -41,-1.9 -2,-0.4 2,-0.3 -0.899 7.8-164.8-119.5 148.3 6.5 -1.5 12.7 45 45 A Y E + C 0 34A 89 -11,-2.9 -11,-1.5 -2,-0.3 -12,-1.0 -0.889 68.6 32.1-120.7 156.2 7.9 -4.0 15.2 46 46 A G + 0 0 35 -2,-0.3 -44,-0.2 -14,-0.2 -1,-0.1 0.726 70.0 155.6 80.3 20.8 7.0 -7.6 15.6 47 47 A L - 0 0 3 -46,-2.7 -1,-0.2 -15,-0.2 2,-0.1 -0.565 50.0-105.3 -82.7 138.5 6.1 -8.6 12.1 48 48 A P > - 0 0 27 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.420 35.0-106.3 -53.9 155.4 6.4 -12.3 11.2 49 49 A N T 3 S+ 0 0 135 1,-0.3 -2,-0.1 -2,-0.1 -3,-0.0 0.748 115.9 61.5 -61.4 -22.6 9.4 -13.0 9.0 50 50 A W T 3 S+ 0 0 209 2,-0.1 2,-0.4 -49,-0.0 -1,-0.3 0.475 79.2 101.1 -87.4 -1.9 7.3 -13.6 5.9 51 51 A V S < S- 0 0 22 -3,-2.2 2,-0.3 -20,-0.0 -4,-0.1 -0.674 72.2-129.0 -85.2 134.3 5.9 -10.0 5.8 52 52 A K - 0 0 160 -2,-0.4 -46,-0.3 -46,-0.0 2,-0.3 -0.630 25.9-168.1 -85.9 136.6 7.5 -7.7 3.2 53 53 A V - 0 0 27 -2,-0.3 -48,-0.2 -48,-0.1 -50,-0.0 -0.733 35.8 -70.9-117.3 173.0 8.7 -4.3 4.5 54 54 A W - 0 0 36 -50,-2.7 2,-0.4 -2,-0.3 -50,-0.3 -0.280 47.9-166.5 -66.5 143.5 9.9 -1.2 2.6 55 55 A D > - 0 0 84 -45,-0.2 4,-0.6 1,-0.1 3,-0.5 -0.999 25.4-135.1-134.5 133.9 13.3 -1.5 0.9 56 56 A R T >4 S+ 0 0 211 -2,-0.4 3,-0.5 1,-0.2 -1,-0.1 0.825 100.6 60.9 -50.3 -41.9 15.5 1.3 -0.6 57 57 A A T 34 S+ 0 0 82 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 0.874 115.5 27.2 -61.0 -47.5 16.2 -0.6 -3.8 58 58 A T T 34 S+ 0 0 93 -3,-0.5 -1,-0.2 -48,-0.0 -2,-0.2 0.234 89.3 130.9-107.4 20.5 12.6 -1.0 -5.1 59 59 A N << + 0 0 61 -4,-0.6 -48,-0.1 -3,-0.5 2,-0.1 -0.440 30.9 177.3 -64.8 136.4 11.3 2.1 -3.4 60 60 A K 0 0 138 -50,-0.5 -1,-0.1 1,-0.2 -50,-0.1 -0.119 360.0 360.0-108.6-128.7 9.4 4.3 -5.9 61 61 A a 0 0 131 -2,-0.1 -49,-0.3 -50,-0.1 -1,-0.2 0.745 360.0 360.0 12.0 360.0 7.6 7.5 -4.9