==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-JAN-03 1NPI . COMPND 2 MOLECULE: TOXIN VII; . SOURCE 2 ORGANISM_SCIENTIFIC: TITYUS SERRULATUS; . AUTHOR C.B.PINHEIRO,S.MARANGONI,M.H.TOYAMA,I.POLIKARPOV . 61 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4292.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 55.7 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 . 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 . 7 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 9.8 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 99 0, 0.0 46,-2.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 150.2 11.0 -7.9 11.8 2 2 A E + 0 0 109 43,-0.2 2,-0.3 44,-0.2 43,-0.2 -0.812 360.0 105.1-120.8 159.1 10.7 -4.1 11.6 3 3 A G E -A 44 0A 8 41,-1.9 41,-2.9 -2,-0.3 2,-0.4 -0.913 62.7 -54.0 159.8 179.7 10.2 -1.6 8.8 4 4 A Y E -A 43 0A 66 50,-0.3 50,-2.7 -2,-0.3 39,-0.2 -0.728 49.3-128.1 -82.8 130.8 7.9 0.7 6.9 5 5 A L - 0 0 5 37,-1.2 8,-1.7 -2,-0.4 2,-0.3 -0.440 23.1-145.9 -70.4 151.3 4.7 -0.6 5.5 6 6 A M B -D 12 0B 31 46,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.888 3.1-133.1-117.2 153.5 3.9 -0.1 1.9 7 7 A D > - 0 0 44 4,-2.7 3,-1.6 -2,-0.3 6,-0.1 -0.203 46.7 -81.9 -88.3-171.3 0.7 0.5 0.0 8 8 A H T 3 S+ 0 0 174 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.670 129.5 53.8 -69.4 -18.7 -0.3 -1.2 -3.2 9 9 A E T 3 S- 0 0 126 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.360 120.4-104.6 -93.6 -3.5 1.8 1.2 -5.3 10 10 A G S < S+ 0 0 14 -3,-1.6 51,-0.6 1,-0.3 50,-0.4 0.594 79.1 132.0 86.6 10.6 5.0 0.5 -3.3 11 11 A a - 0 0 21 49,-0.2 -4,-2.7 1,-0.1 -1,-0.3 -0.664 65.8 -97.4 -92.8 152.4 4.9 3.8 -1.5 12 12 A K B -D 6 0B 66 -2,-0.3 2,-0.6 -6,-0.2 -6,-0.2 -0.339 45.6-102.4 -63.5 148.2 5.3 4.1 2.3 13 13 A L - 0 0 28 -8,-1.7 29,-2.5 29,-0.3 -8,-0.1 -0.666 41.9-133.7 -77.2 115.6 2.0 4.4 4.1 14 14 A S B -B 41 0A 51 -2,-0.6 27,-0.3 27,-0.2 -1,-0.1 -0.380 25.8-177.1 -73.6 142.6 1.5 8.0 5.0 15 15 A b > + 0 0 6 25,-2.7 3,-1.2 -2,-0.1 26,-0.2 0.141 33.1 140.1-128.2 25.2 0.5 9.2 8.4 16 16 A F T 3 S- 0 0 104 24,-0.5 -2,-0.0 1,-0.3 0, 0.0 -0.457 83.9 -4.9 -55.2 132.7 0.2 12.9 7.6 17 17 A I T 3 S+ 0 0 175 1,-0.2 -1,-0.3 -2,-0.2 -3,-0.0 0.775 99.2 138.2 39.8 45.9 -2.8 14.1 9.4 18 18 A R < - 0 0 131 -3,-1.2 -1,-0.2 1,-0.1 3,-0.1 -0.820 59.3 -98.0-101.7 154.7 -4.0 10.8 10.7 19 19 A P > - 0 0 100 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.243 51.6 -86.6 -64.3 156.4 -5.4 10.1 14.2 20 20 A S T 3 S+ 0 0 132 1,-0.2 16,-0.0 2,-0.1 0, 0.0 -0.329 115.5 32.0 -59.2 142.8 -3.0 8.7 16.8 21 21 A G T 3> S+ 0 0 53 -3,-0.1 4,-2.2 14,-0.1 -1,-0.2 0.340 80.5 117.2 87.4 -4.4 -2.9 5.0 16.6 22 22 A Y H <> S+ 0 0 20 -3,-1.7 4,-2.5 1,-0.2 5,-0.2 0.932 78.8 45.3 -56.1 -48.7 -3.5 4.7 12.9 23 23 A c H > S+ 0 0 4 -4,-0.3 4,-2.7 1,-0.2 5,-0.2 0.892 108.6 55.9 -69.5 -36.9 -0.1 3.1 12.3 24 24 A G H > S+ 0 0 27 11,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.926 110.7 46.9 -58.8 -38.8 -0.5 0.7 15.2 25 25 A R H X S+ 0 0 149 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.956 112.6 47.4 -65.1 -49.2 -3.7 -0.5 13.6 26 26 A E H X S+ 0 0 43 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.915 112.1 50.8 -63.9 -38.2 -2.3 -0.8 10.1 27 27 A d H <>S+ 0 0 0 -4,-2.7 5,-2.7 1,-0.2 3,-0.4 0.906 108.3 53.1 -61.6 -41.2 0.7 -2.7 11.5 28 28 A G H ><5S+ 0 0 42 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.821 100.5 59.7 -65.3 -34.9 -1.6 -5.0 13.4 29 29 A I H 3<5S+ 0 0 111 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.842 106.3 48.7 -61.1 -32.7 -3.6 -5.9 10.2 30 30 A K T 3<5S- 0 0 85 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.220 128.8-102.7 -89.9 13.6 -0.3 -7.2 8.8 31 31 A K T < 5S+ 0 0 149 -3,-1.5 -3,-0.2 1,-0.3 -2,-0.1 0.557 73.5 145.7 75.6 19.5 0.2 -9.1 12.1 32 32 A G < - 0 0 11 -5,-2.7 -1,-0.3 -6,-0.2 14,-0.2 -0.414 48.5-138.4 -77.1 159.1 2.7 -6.8 13.6 33 33 A S S S+ 0 0 97 12,-1.3 2,-0.3 1,-0.2 13,-0.2 0.669 76.6 2.9 -94.0 -18.8 2.8 -6.3 17.3 34 34 A S E +C 45 0A 61 11,-1.5 11,-2.6 -7,-0.1 2,-0.3 -0.986 59.8 170.2-159.3 157.5 3.4 -2.5 17.5 35 35 A G E -C 44 0A 16 -2,-0.3 -11,-0.3 9,-0.3 2,-0.3 -0.977 6.0-172.1-165.4 168.4 3.7 0.5 15.2 36 36 A Y E -C 43 0A 109 7,-2.1 7,-2.5 -2,-0.3 2,-1.2 -0.969 40.9 -88.1-156.1 164.3 3.8 4.3 15.2 37 37 A b E -C 42 0A 50 -2,-0.3 2,-1.9 5,-0.2 5,-0.2 -0.712 31.7-171.1 -83.1 97.5 3.8 7.3 12.9 38 38 A A E > -C 41 0A 16 3,-1.9 3,-2.0 -2,-1.2 -1,-0.1 -0.614 58.4 -89.8 -84.6 71.2 7.5 7.7 12.1 39 39 A W T 3 S+ 0 0 184 -2,-1.9 -25,-0.1 1,-0.4 -2,-0.0 0.074 111.3 16.4 -43.6 124.6 6.4 10.9 10.5 40 40 A P T 3 S+ 0 0 60 0, 0.0 -25,-2.7 0, 0.0 -24,-0.5 -0.933 130.7 36.1 -95.0 12.4 5.6 11.0 7.6 41 41 A A E < S-BC 14 38A 3 -3,-2.0 -3,-1.9 -27,-0.3 2,-0.3 -0.900 78.6-102.1-133.2 155.6 5.2 7.2 7.4 42 42 A c E - C 0 37A 0 -29,-2.5 -37,-1.2 -2,-0.3 2,-0.4 -0.557 32.2-166.8 -76.6 136.5 4.1 4.2 9.4 43 43 A Y E -AC 4 36A 40 -7,-2.5 -7,-2.1 -2,-0.3 2,-0.3 -0.962 6.5-157.7-123.7 135.3 6.7 2.1 11.0 44 44 A d E -AC 3 35A 0 -41,-2.9 -41,-1.9 -2,-0.4 2,-0.3 -0.856 9.2-160.8-118.3 150.3 6.1 -1.4 12.5 45 45 A Y E S+ C 0 34A 92 -11,-2.6 -11,-1.5 -2,-0.3 -12,-1.3 -0.876 72.8 28.5-115.2 153.4 7.7 -3.7 14.9 46 46 A G S S+ 0 0 37 -2,-0.3 -44,-0.2 -14,-0.2 -1,-0.1 0.753 71.9 159.2 73.4 26.3 7.1 -7.4 15.3 47 47 A L - 0 0 4 -46,-2.8 -1,-0.2 -15,-0.2 -15,-0.1 -0.608 45.8-108.5 -75.1 141.8 6.2 -8.2 11.7 48 48 A P > - 0 0 29 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.232 33.4-105.8 -61.3 161.5 6.5 -11.9 10.7 49 49 A N T 3 S+ 0 0 135 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.721 114.6 64.0 -70.8 -18.3 9.4 -12.6 8.4 50 50 A W T 3 S+ 0 0 197 2,-0.1 2,-0.4 0, 0.0 -1,-0.3 0.591 78.1 104.5 -80.6 -10.2 7.2 -13.1 5.4 51 51 A V < - 0 0 14 -3,-1.7 2,-0.4 -21,-0.1 -4,-0.0 -0.598 69.4-132.8 -78.4 130.6 5.9 -9.5 5.4 52 52 A K - 0 0 113 -2,-0.4 -46,-0.4 -46,-0.1 2,-0.3 -0.625 26.1-172.0 -79.5 129.5 7.4 -7.2 2.7 53 53 A V - 0 0 31 -2,-0.4 -48,-0.2 -48,-0.1 -50,-0.0 -0.824 35.1 -75.3-117.3 165.7 8.5 -3.9 4.0 54 54 A W - 0 0 40 -50,-2.7 2,-0.4 -2,-0.3 -50,-0.3 -0.266 42.4-173.1 -60.1 143.6 9.8 -0.8 2.1 55 55 A D - 0 0 74 1,-0.1 4,-0.4 -52,-0.1 3,-0.3 -0.986 19.0-149.9-138.0 123.1 13.3 -0.9 0.6 56 56 A R S > S+ 0 0 172 -2,-0.4 3,-1.2 1,-0.2 -1,-0.1 0.888 93.3 60.5 -63.8 -37.9 14.7 2.3 -1.0 57 57 A A T 3 S+ 0 0 88 1,-0.3 -1,-0.2 0, 0.0 0, 0.0 0.891 116.9 28.9 -56.0 -43.2 16.8 0.4 -3.5 58 58 A T T 3 S+ 0 0 104 -3,-0.3 -1,-0.3 2,-0.0 -2,-0.2 0.231 87.2 147.5-104.4 13.9 13.9 -1.3 -5.1 59 59 A N < - 0 0 59 -3,-1.2 -48,-0.1 -4,-0.4 -49,-0.1 -0.156 28.9-173.1 -65.0 146.3 11.3 1.2 -4.6 60 60 A K 0 0 187 -50,-0.4 -49,-0.2 -51,-0.1 -1,-0.1 0.272 360.0 360.0-115.2 3.4 8.6 1.6 -7.1 61 61 A a 0 0 96 -51,-0.6 -51,-0.1 0, 0.0 -49,-0.1 -0.614 360.0 360.0 -74.8 360.0 6.9 4.7 -5.6