==== 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 1VNB . 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) . 5029.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 36 55.4 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 . 17 26.2 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 . 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 . 7 10.8 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 . 4 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 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 0 142 0, 0.0 49,-1.5 0, 0.0 50,-0.8 0.000 360.0 360.0 360.0 136.5 1.2 8.7 8.7 2 2 A E E +A 49 0A 98 47,-0.2 2,-0.3 48,-0.1 47,-0.2 -0.663 360.0 156.3-105.3 164.3 1.0 4.9 8.1 3 3 A G E -A 48 0A 11 45,-1.3 45,-1.6 -2,-0.2 2,-0.6 -0.978 42.2 -98.8-175.0 165.1 -1.6 3.0 6.0 4 4 A Y E -A 47 0A 61 54,-0.4 54,-1.0 -2,-0.3 43,-0.2 -0.854 40.7-120.8-100.9 125.2 -2.3 -0.2 4.1 5 5 A L - 0 0 13 41,-2.3 9,-1.5 -2,-0.6 2,-0.3 0.092 30.8-148.5 -49.3 176.9 -2.0 0.1 0.3 6 6 A V B -D 13 0B 27 7,-0.3 2,-0.7 50,-0.1 7,-0.2 -0.976 20.0-107.7-155.7 139.8 -5.1 -0.8 -1.7 7 7 A K > - 0 0 106 5,-2.3 4,-1.2 -2,-0.3 3,-0.2 -0.528 23.5-151.1 -69.1 109.7 -5.9 -2.3 -5.1 8 8 A K T 4 S+ 0 0 195 -2,-0.7 -1,-0.2 1,-0.2 5,-0.0 0.742 85.2 82.6 -55.2 -17.4 -7.2 0.7 -7.2 9 9 A S T 4 S- 0 0 72 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.973 124.4 -22.0 -51.6 -77.6 -9.2 -2.0 -9.0 10 10 A D T 4 S- 0 0 77 -3,-0.2 54,-0.2 2,-0.1 -2,-0.1 0.708 94.1-102.6-108.0 -28.9 -12.1 -2.3 -6.6 11 11 A G < + 0 0 0 -4,-1.2 54,-0.1 1,-0.3 -4,-0.1 0.143 66.9 147.7 126.8 -19.5 -10.6 -1.0 -3.4 12 12 A a - 0 0 39 -6,-0.1 -5,-2.3 -5,-0.1 -1,-0.3 -0.203 65.3 -90.1 -48.3 131.4 -9.9 -4.2 -1.5 13 13 A K B -D 6 0B 128 -7,-0.2 2,-0.5 52,-0.2 -7,-0.3 -0.009 50.5 -96.9 -41.5 150.0 -6.8 -3.7 0.6 14 14 A Y - 0 0 76 -9,-1.5 32,-0.8 32,-0.1 2,-0.2 -0.617 46.0-160.6 -77.0 120.8 -3.6 -4.6 -1.4 15 15 A D B -E 45 0C 98 -2,-0.5 30,-0.3 30,-0.2 2,-0.3 -0.498 9.4-174.3 -96.6 170.6 -2.6 -8.2 -0.4 16 16 A b - 0 0 15 28,-1.5 3,-0.1 -2,-0.2 30,-0.0 -0.891 17.9-153.8-150.4 180.0 0.8 -9.8 -0.9 17 17 A F S S+ 0 0 170 1,-0.3 2,-0.2 -2,-0.3 -1,-0.1 0.538 72.5 67.4-126.8 -76.5 2.5 -13.2 -0.4 18 18 A W S S- 0 0 185 26,-0.1 -1,-0.3 1,-0.1 23,-0.1 -0.302 76.3-149.0 -53.2 116.1 6.3 -13.2 0.2 19 19 A L + 0 0 73 -2,-0.2 2,-0.4 -3,-0.1 23,-0.1 -0.313 59.5 41.1 -82.7 172.4 6.6 -11.7 3.7 20 20 A G B S-B 41 0A 47 21,-0.7 21,-1.4 -2,-0.1 2,-0.2 -0.743 111.8 -3.8 93.5-137.9 9.6 -9.6 4.9 21 21 A K - 0 0 162 -2,-0.4 2,-0.3 19,-0.2 19,-0.1 -0.555 67.6-174.2 -89.8 158.0 11.1 -7.1 2.4 22 22 A N - 0 0 54 17,-0.3 4,-0.3 -2,-0.2 -2,-0.0 -0.981 30.0-145.3-148.0 159.6 9.9 -6.8 -1.2 23 23 A E S S+ 0 0 165 -2,-0.3 4,-0.4 3,-0.1 5,-0.2 0.666 98.8 53.6 -99.9 -20.3 10.9 -4.9 -4.4 24 24 A H S > S+ 0 0 137 2,-0.2 4,-2.3 3,-0.2 5,-0.3 0.957 116.5 34.1 -79.4 -53.1 7.3 -4.4 -5.7 25 25 A c H > S+ 0 0 4 1,-0.2 4,-2.1 2,-0.2 5,-0.4 0.927 116.8 55.3 -69.0 -41.8 5.8 -2.7 -2.6 26 26 A N H > S+ 0 0 45 -4,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.772 114.2 44.1 -62.7 -20.9 9.1 -1.0 -1.7 27 27 A T H > S+ 0 0 82 -4,-0.4 4,-1.6 -3,-0.3 -2,-0.2 0.940 111.5 46.0 -87.9 -63.6 8.9 0.5 -5.2 28 28 A E H < S+ 0 0 85 -4,-2.3 3,-0.4 1,-0.3 5,-0.2 0.906 117.5 48.2 -46.4 -43.1 5.3 1.6 -5.7 29 29 A d H < S+ 0 0 2 -4,-2.1 7,-0.8 -5,-0.3 6,-0.8 0.938 110.3 49.6 -66.0 -43.7 5.5 3.2 -2.2 30 30 A K H < S+ 0 0 147 -4,-0.8 -1,-0.2 -5,-0.4 -2,-0.2 0.669 88.3 118.5 -69.6 -11.7 8.8 4.9 -3.0 31 31 A A S >X S- 0 0 28 -4,-1.6 4,-1.5 -3,-0.4 3,-1.4 -0.105 80.8-117.6 -50.6 154.0 7.1 6.2 -6.2 32 32 A K T 34 S+ 0 0 213 1,-0.3 -1,-0.2 2,-0.2 -3,-0.1 0.522 109.9 74.1 -75.1 -0.5 6.9 10.0 -6.4 33 33 A N T 34 S+ 0 0 103 -5,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.584 112.2 20.8 -87.5 -8.4 3.1 9.5 -6.3 34 34 A Q T <4 S- 0 0 28 -3,-1.4 -2,-0.2 -5,-0.2 21,-0.1 0.668 81.9-144.2-122.0 -59.8 3.1 8.7 -2.6 35 35 A G < + 0 0 53 -4,-1.5 -5,-0.1 -6,-0.8 16,-0.1 0.378 47.1 144.1 105.0 -3.7 6.3 9.9 -0.9 36 36 A G - 0 0 3 -7,-0.8 -1,-0.3 -5,-0.2 14,-0.3 -0.368 29.7-171.6 -67.5 147.9 6.6 7.0 1.4 37 37 A S + 0 0 68 12,-1.4 2,-0.2 1,-0.1 -1,-0.1 0.791 66.6 39.7-108.2 -48.0 10.2 5.8 2.1 38 38 A Y E + C 0 49A 169 11,-1.0 11,-1.3 -9,-0.1 2,-0.2 -0.573 65.7 144.1 -98.9 166.4 9.9 2.6 4.1 39 39 A G E + C 0 48A 5 9,-0.2 -17,-0.3 -2,-0.2 2,-0.2 -0.783 7.8 156.0 168.1 147.0 7.3 -0.2 3.4 40 40 A Y E - C 0 47A 76 7,-1.8 7,-1.7 -2,-0.2 2,-0.5 -0.869 47.0 -68.3-162.5-164.5 7.0 -4.0 3.5 41 41 A b E -BC 20 46A 8 -21,-1.4 2,-0.8 -2,-0.2 -21,-0.7 -0.887 31.3-157.4-107.4 131.2 4.4 -6.8 3.9 42 42 A Y S S- 0 0 141 3,-1.3 2,-1.8 -2,-0.5 3,-0.1 -0.699 72.4 -53.1-107.7 83.1 2.6 -7.3 7.2 43 43 A A S S- 0 0 61 -2,-0.8 -24,-0.1 1,-0.2 -2,-0.1 -0.344 129.3 -18.5 85.0 -57.8 1.4 -11.0 7.2 44 44 A F S S+ 0 0 111 -2,-1.8 -28,-1.5 -30,-0.1 2,-0.2 0.190 123.1 77.9-165.5 18.7 -0.4 -10.5 3.8 45 45 A A B S-E 15 0C 9 -30,-0.3 -3,-1.3 -3,-0.1 2,-0.7 -0.713 77.4-107.9-127.0-179.7 -0.8 -6.7 3.3 46 46 A c E - C 0 41A 5 -32,-0.8 -41,-2.3 -5,-0.2 2,-0.3 -0.865 31.7-167.3-115.8 102.3 1.4 -3.8 2.3 47 47 A W E +AC 4 40A 59 -7,-1.7 -7,-1.8 -2,-0.7 2,-0.3 -0.660 10.9 178.5 -87.3 141.1 2.2 -1.5 5.2 48 48 A d E -AC 3 39A 1 -45,-1.6 -45,-1.3 -2,-0.3 2,-0.3 -0.952 16.0-164.4-139.0 159.5 3.8 1.9 4.3 49 49 A E E +AC 2 38A 67 -11,-1.3 -12,-1.4 -2,-0.3 -11,-1.0 -0.874 63.3 54.5-149.1 113.1 5.0 5.0 6.2 50 50 A G + 0 0 33 -49,-1.5 -1,-0.1 -2,-0.3 -48,-0.1 0.578 69.2 117.6 132.6 46.7 5.7 8.4 4.7 51 51 A L - 0 0 9 -50,-0.8 -1,-0.3 -3,-0.1 -16,-0.1 -0.997 54.5-127.3-142.9 137.0 2.7 9.6 2.7 52 52 A P - 0 0 79 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.173 34.9-103.0 -64.2-169.8 0.4 12.7 3.1 53 53 A E S S+ 0 0 163 1,-0.2 4,-0.2 3,-0.0 -2,-0.0 0.778 111.1 76.5 -91.3 -28.6 -3.4 12.3 3.3 54 54 A S S S+ 0 0 115 2,-0.1 -1,-0.2 -20,-0.1 -20,-0.0 0.836 78.7 90.1 -51.4 -29.2 -4.1 13.5 -0.3 55 55 A T S S- 0 0 15 -21,-0.1 2,-0.5 1,-0.1 -21,-0.1 -0.578 92.8-116.1 -73.6 125.8 -2.9 10.0 -1.3 56 56 A P + 0 0 96 0, 0.0 2,-0.4 0, 0.0 -50,-0.1 -0.444 48.4 166.9 -62.6 111.2 -5.8 7.6 -1.4 57 57 A T - 0 0 18 -2,-0.5 -52,-0.1 2,-0.3 -51,-0.0 -0.990 37.2 -50.2-132.4 137.1 -5.1 5.0 1.3 58 58 A Y S S+ 0 0 71 -54,-1.0 -54,-0.4 -2,-0.4 2,-0.2 -0.085 111.6 53.0 -42.8 144.5 -7.5 2.4 2.8 59 59 A P S S- 0 0 102 0, 0.0 -2,-0.3 0, 0.0 5,-0.1 0.673 87.1-139.7 -68.9-176.3 -10.0 2.7 3.8 60 60 A L B > -F 63 0D 34 3,-0.6 3,-1.3 -2,-0.2 -2,-0.1 -0.946 9.1-147.1-115.5 127.8 -11.6 4.4 0.7 61 61 A P T 3 S+ 0 0 137 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.561 106.3 31.7 -65.8 -7.0 -14.0 7.4 1.1 62 62 A N T 3 S+ 0 0 135 1,-0.1 2,-0.3 -51,-0.0 -2,-0.0 0.223 118.4 56.1-133.8 12.9 -15.7 6.1 -2.0 63 63 A K B < -F 60 0D 80 -3,-1.3 -3,-0.6 -52,-0.1 -52,-0.1 -0.978 48.9-172.0-143.5 156.9 -15.2 2.3 -1.8 64 64 A S 0 0 111 -2,-0.3 -52,-0.1 -54,-0.2 -53,-0.1 -0.516 360.0 360.0-151.0 77.1 -15.9 -0.4 0.7 65 65 A a 0 0 107 -54,-0.1 -52,-0.2 -2,-0.1 -54,-0.0 -0.443 360.0 360.0 -59.7 360.0 -14.4 -3.8 -0.1