==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 26-OCT-93 1VNA . COMPND 2 MOLECULE: NEUROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS; . AUTHOR W.LEE,N.R.KRISHNA . 65 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5179.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 52.3 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 . 13 20.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.5 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 3.1 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 . 1 1.5 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 . 8 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 9.2 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 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 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 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 106 0, 0.0 49,-2.0 0, 0.0 50,-0.6 0.000 360.0 360.0 360.0-172.1 1.0 8.5 8.5 2 2 A E E -A 49 0A 97 47,-0.2 2,-0.2 48,-0.1 47,-0.2 -0.594 360.0-177.6 -86.5 149.6 0.1 4.8 7.9 3 3 A G E -A 48 0A 3 45,-1.6 2,-1.5 -2,-0.2 45,-0.6 -0.673 17.6-155.5-150.8 93.6 -1.3 3.7 4.6 4 4 A Y E -A 47 0A 63 54,-0.2 54,-0.6 -2,-0.2 43,-0.2 -0.500 33.2-126.9 -69.5 94.5 -2.4 0.1 3.9 5 5 A L - 0 0 15 41,-1.6 9,-2.4 -2,-1.5 41,-0.2 -0.068 32.1-157.9 -40.2 139.2 -2.0 0.1 0.1 6 6 A V B -C 13 0B 20 7,-0.3 2,-1.5 39,-0.1 7,-0.2 -0.638 31.3 -81.5-117.8 178.8 -5.3 -1.1 -1.3 7 7 A K > - 0 0 74 5,-1.9 4,-1.0 -2,-0.2 3,-0.3 -0.613 38.3-161.7 -83.8 89.4 -6.3 -2.7 -4.7 8 8 A K T 4 S+ 0 0 195 -2,-1.5 -1,-0.2 1,-0.2 5,-0.0 0.856 84.2 68.1 -37.2 -45.6 -6.5 0.4 -6.9 9 9 A S T 4 S- 0 0 72 -3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.940 124.4 -86.1 -41.8 -73.2 -8.6 -1.7 -9.3 10 10 A D T 4 S+ 0 0 108 -3,-0.3 -2,-0.1 2,-0.1 -1,-0.1 0.232 93.0 93.0 161.7 54.2 -11.6 -2.0 -7.0 11 11 A G S < S- 0 0 22 -4,-1.0 54,-0.2 1,-0.3 2,-0.2 0.290 77.3 -63.9-125.0-105.2 -11.4 -4.9 -4.6 12 12 A a S S- 0 0 44 1,-0.4 -5,-1.9 52,-0.1 -1,-0.3 -0.647 80.1 -24.7-138.0-164.5 -10.0 -4.9 -1.0 13 13 A K B S-C 6 0B 109 -7,-0.2 2,-0.6 -2,-0.2 -1,-0.4 -0.029 75.6-101.8 -44.0 153.9 -6.7 -4.2 0.8 14 14 A Y - 0 0 90 -9,-2.4 32,-1.8 -10,-0.2 2,-0.2 -0.711 41.9-155.8 -84.4 120.6 -3.7 -4.9 -1.4 15 15 A D B -D 45 0C 86 -2,-0.6 30,-0.2 30,-0.2 2,-0.2 -0.495 10.0-169.4 -92.9 167.7 -2.2 -8.3 -0.6 16 16 A b - 0 0 15 28,-0.8 3,-0.1 1,-0.2 -1,-0.1 -0.450 12.6-140.5-132.4-153.7 1.4 -9.4 -1.1 17 17 A F S S+ 0 0 155 1,-0.5 -1,-0.2 -2,-0.2 2,-0.1 0.203 72.4 45.3-140.6 -93.0 3.2 -12.7 -0.9 18 18 A W S S- 0 0 191 1,-0.1 -1,-0.5 26,-0.1 2,-0.1 -0.393 82.2-124.0 -63.2 134.6 6.8 -13.2 0.5 19 19 A L S S+ 0 0 84 -3,-0.1 2,-0.3 -2,-0.1 23,-0.1 -0.470 73.5 38.9 -78.9 152.7 7.2 -11.3 3.7 20 20 A G S S+ 0 0 37 21,-0.4 21,-0.3 -2,-0.1 2,-0.0 -0.774 108.9 13.1 109.6-156.5 10.0 -8.7 4.0 21 21 A K S S- 0 0 176 -2,-0.3 2,-0.1 19,-0.1 19,-0.1 -0.328 79.2-138.7 -56.5 126.8 11.2 -6.3 1.4 22 22 A N - 0 0 24 17,-0.4 -1,-0.1 1,-0.1 -3,-0.1 -0.493 3.3-143.6 -86.3 159.9 8.6 -6.3 -1.4 23 23 A E S > S+ 0 0 151 -2,-0.1 4,-1.1 3,-0.1 -1,-0.1 0.919 93.0 4.9 -86.9 -77.4 9.5 -6.3 -5.1 24 24 A H H > S+ 0 0 148 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.767 131.5 59.5 -80.5 -22.7 7.0 -4.1 -7.0 25 25 A c H > S+ 0 0 17 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.783 102.2 54.9 -75.1 -23.0 5.3 -3.1 -3.7 26 26 A N H > S+ 0 0 70 2,-0.2 4,-2.2 1,-0.2 3,-0.3 0.905 111.4 41.9 -75.8 -40.3 8.6 -1.6 -2.6 27 27 A T H < S+ 0 0 96 -4,-1.1 4,-0.4 1,-0.2 -2,-0.2 0.806 110.2 58.5 -76.5 -26.9 9.0 0.6 -5.7 28 28 A E H < S+ 0 0 87 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.732 113.7 38.9 -74.4 -19.1 5.3 1.5 -5.5 29 29 A d H < S+ 0 0 4 -4,-0.7 7,-0.5 -3,-0.3 -2,-0.2 0.836 116.6 46.6 -97.1 -41.4 5.8 2.9 -2.0 30 30 A K S < S+ 0 0 154 -4,-2.2 -2,-0.2 -5,-0.1 -3,-0.1 0.466 85.7 129.7 -79.9 2.6 9.2 4.5 -2.4 31 31 A A S >> S- 0 0 20 -4,-0.4 4,-1.6 1,-0.2 3,-1.3 -0.149 72.3-120.6 -53.0 152.8 7.9 6.1 -5.6 32 32 A K T 34 S+ 0 0 202 1,-0.3 -1,-0.2 2,-0.2 -4,-0.1 0.636 110.7 70.1 -73.7 -9.0 8.5 9.9 -5.8 33 33 A N T 34 S+ 0 0 115 1,-0.1 -1,-0.3 -5,-0.0 -2,-0.1 0.266 107.1 36.2 -90.3 14.8 4.7 10.3 -6.1 34 34 A Q T <4 S- 0 0 33 -3,-1.3 -2,-0.2 -4,-0.1 -1,-0.1 0.595 88.0-142.1-129.6 -49.2 4.3 9.2 -2.4 35 35 A G < + 0 0 60 -4,-1.6 2,-0.4 1,-0.2 -3,-0.1 0.932 48.5 141.1 82.1 48.2 7.3 10.6 -0.4 36 36 A G - 0 0 13 -7,-0.5 -1,-0.2 -5,-0.5 14,-0.2 -0.954 40.2-168.3-125.4 144.3 7.8 7.6 1.9 37 37 A S S S+ 0 0 92 12,-0.4 2,-0.3 -2,-0.4 13,-0.1 0.027 74.5 45.1-116.1 26.6 11.1 6.0 3.1 38 38 A Y E +B 49 0A 167 11,-0.6 11,-1.3 -9,-0.1 2,-0.2 -0.993 51.7 141.2-161.3 158.8 9.5 2.8 4.5 39 39 A G E +B 48 0A 26 -2,-0.3 -17,-0.4 9,-0.2 2,-0.2 -0.492 11.1 156.5 160.9 126.4 7.0 0.1 3.6 40 40 A Y E -B 47 0A 121 7,-0.9 7,-1.7 -2,-0.2 2,-0.5 -0.716 43.4 -87.1-144.8-163.8 6.8 -3.7 4.1 41 41 A b E -B 46 0A 9 -21,-0.3 2,-1.6 5,-0.3 -21,-0.4 -0.952 22.7-150.4-121.7 120.0 4.1 -6.5 4.3 42 42 A Y S S- 0 0 159 3,-2.2 2,-1.8 -2,-0.5 4,-0.1 -0.595 78.9 -51.2 -87.4 81.5 2.5 -7.3 7.6 43 43 A A S S- 0 0 45 -2,-1.6 -1,-0.1 1,-0.2 -2,-0.1 -0.345 131.1 -18.1 85.3 -57.0 1.8 -11.1 7.0 44 44 A F S S+ 0 0 115 -2,-1.8 -28,-0.8 1,-0.1 2,-0.5 0.167 113.5 102.3-165.8 20.4 0.1 -10.3 3.6 45 45 A A B -D 15 0C 15 -30,-0.2 -3,-2.2 -28,-0.1 2,-1.8 -0.942 67.2-133.5-118.2 119.7 -0.8 -6.6 3.8 46 46 A c E - B 0 41A 2 -32,-1.8 -41,-1.6 -2,-0.5 -5,-0.3 -0.468 31.6-167.3 -70.6 89.6 1.4 -4.1 1.9 47 47 A W E -AB 4 40A 61 -2,-1.8 -7,-0.9 -7,-1.7 2,-0.4 -0.540 2.2-164.5 -78.1 143.3 1.8 -1.5 4.7 48 48 A d E -AB 3 39A 2 -45,-0.6 -45,-1.6 -9,-0.2 2,-0.5 -0.990 6.7-161.7-132.1 135.7 3.2 1.9 3.6 49 49 A E E S+AB 2 38A 90 -11,-1.3 -11,-0.6 -2,-0.4 -12,-0.4 -0.953 71.4 41.6-119.2 126.2 4.5 4.7 5.9 50 50 A G + 0 0 25 -49,-2.0 -1,-0.1 -2,-0.5 -48,-0.1 0.224 63.7 151.4 127.0 -12.8 4.9 8.3 4.7 51 51 A L - 0 0 2 -50,-0.6 -1,-0.3 -3,-0.2 -16,-0.1 -0.334 44.5-131.2 -54.0 115.1 1.7 8.7 2.7 52 52 A P > - 0 0 58 0, 0.0 3,-0.8 0, 0.0 -2,-0.1 0.146 24.8 -99.3 -56.4-178.5 1.0 12.5 3.0 53 53 A E T 3 S+ 0 0 161 1,-0.2 -2,-0.1 3,-0.0 0, 0.0 0.674 123.2 58.1 -82.2 -15.1 -2.5 13.7 4.0 54 54 A S T 3 S+ 0 0 110 2,-0.1 -1,-0.2 1,-0.1 -3,-0.0 0.344 83.2 97.8 -94.7 8.0 -3.4 14.3 0.4 55 55 A T S < S- 0 0 30 -3,-0.8 -1,-0.1 -21,-0.1 -21,-0.0 -0.831 72.1-140.9-101.0 103.8 -2.7 10.7 -0.6 56 56 A P + 0 0 109 0, 0.0 2,-0.3 0, 0.0 4,-0.1 -0.296 38.1 146.6 -60.8 139.6 -6.0 8.8 -0.7 57 57 A T + 0 0 26 2,-0.2 -52,-0.1 -52,-0.1 -53,-0.0 -0.982 36.4 3.9-165.2 168.6 -5.8 5.2 0.7 58 58 A Y S S+ 0 0 80 -54,-0.6 -54,-0.2 -2,-0.3 2,-0.2 -0.022 107.6 48.6 -35.3 133.9 -7.8 2.6 2.6 59 59 A P S S- 0 0 99 0, 0.0 -2,-0.2 0, 0.0 5,-0.1 0.585 93.6-134.3 -68.9-161.6 -10.5 3.0 3.3 60 60 A L - 0 0 60 3,-0.7 -2,-0.1 -2,-0.2 0, 0.0 -0.934 14.2-127.3-123.5 147.7 -11.9 4.2 0.0 61 61 A P S S+ 0 0 112 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.579 109.5 14.3 -65.6 -9.0 -14.2 7.2 -0.8 62 62 A N S S+ 0 0 139 1,-0.3 -2,-0.1 0, 0.0 0, 0.0 0.521 113.3 63.8-128.9 -75.0 -16.5 4.7 -2.6 63 63 A K - 0 0 113 1,-0.1 -3,-0.7 -4,-0.1 -1,-0.3 -0.276 59.7-159.6 -56.9 140.3 -15.8 0.9 -2.0 64 64 A S 0 0 113 -5,-0.1 -1,-0.1 -3,-0.1 -52,-0.1 -0.091 360.0 360.0-114.2 35.7 -16.5 0.1 1.7 65 65 A a 0 0 82 -54,-0.2 -5,-0.1 -53,-0.0 -53,-0.0 -0.184 360.0 360.0 -44.2 360.0 -14.4 -3.2 1.9