==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 02-MAR-01 1I6F . COMPND 2 MOLECULE: NEUROTOXIN V-5; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS; . AUTHOR M.J.JABLONSKY,P.L.JACKSON,N.R.KRISHNA . 60 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4210.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 36 60.0 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 . 14 23.3 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 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.7 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 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.7 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 1 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 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 93 0, 0.0 44,-1.7 0, 0.0 43,-0.8 0.000 360.0 360.0 360.0 158.1 -2.6 9.9 -4.9 2 2 A D E +A 43 0A 70 41,-0.2 2,-0.3 42,-0.2 41,-0.2 -0.731 360.0 109.4-105.2 156.4 -2.3 6.1 -5.4 3 3 A G E -A 42 0A 5 39,-1.7 39,-2.1 -2,-0.3 50,-0.1 -0.983 64.2 -63.1 166.6-171.8 0.6 3.9 -4.1 4 4 A Y E -B 52 0B 45 48,-0.7 48,-1.4 -2,-0.3 37,-0.2 -0.888 44.2-125.1-108.4 134.4 1.4 1.2 -1.5 5 5 A P E -B 51 0B 4 0, 0.0 8,-2.3 0, 0.0 2,-0.3 -0.453 26.9-156.4 -73.2 142.9 1.2 1.7 2.2 6 6 A V B -C 12 0C 23 44,-1.9 6,-0.2 6,-0.2 44,-0.1 -0.755 12.3-116.5-117.5 166.7 4.4 1.0 4.2 7 7 A D > - 0 0 64 4,-1.4 3,-1.3 -2,-0.3 -1,-0.1 -0.201 51.9 -75.6 -89.9-172.8 4.9 0.1 7.9 8 8 A S T 3 S+ 0 0 127 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.720 136.8 52.8 -58.5 -15.3 6.9 2.1 10.5 9 9 A K T 3 S- 0 0 159 2,-0.1 -1,-0.3 50,-0.0 -3,-0.0 0.707 119.1-110.4 -92.9 -21.2 10.0 0.9 8.7 10 10 A G S < S+ 0 0 35 -3,-1.3 2,-0.4 1,-0.3 -2,-0.1 0.685 70.0 139.8 99.8 21.9 8.9 2.0 5.3 11 11 A a - 0 0 10 1,-0.1 -4,-1.4 48,-0.1 -1,-0.3 -0.810 61.4-100.6-101.3 138.7 8.3 -1.5 3.8 12 12 A K B -C 6 0C 31 -2,-0.4 2,-0.8 -6,-0.2 -6,-0.2 -0.203 40.3-112.6 -52.6 141.8 5.3 -2.2 1.5 13 13 A L - 0 0 46 -8,-2.3 27,-3.0 27,-0.2 -1,-0.1 -0.675 30.3-130.4 -82.1 110.7 2.5 -3.9 3.5 14 14 A S B -D 39 0D 93 -2,-0.8 2,-0.4 25,-0.2 25,-0.3 -0.293 25.1-158.2 -58.4 139.9 2.2 -7.5 2.1 15 15 A b + 0 0 11 23,-0.8 3,-0.1 21,-0.1 -1,-0.0 -0.956 25.3 175.7-124.8 142.3 -1.5 -8.3 1.3 16 16 A V S S+ 0 0 137 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.532 72.8 30.7-118.1 -13.4 -3.1 -11.8 0.9 17 17 A A > - 0 0 32 1,-0.1 4,-1.3 19,-0.0 -1,-0.3 -0.990 68.1-130.5-144.5 153.2 -6.7 -10.8 0.3 18 18 A N H > S+ 0 0 101 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.945 106.8 58.1 -70.2 -46.0 -8.6 -7.8 -1.3 19 19 A N H > S+ 0 0 110 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.920 101.7 57.5 -50.7 -44.3 -10.9 -7.2 1.6 20 20 A Y H > S+ 0 0 86 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.964 112.2 38.9 -53.1 -54.5 -7.9 -6.7 3.9 21 21 A c H X S+ 0 0 0 -4,-1.3 4,-2.8 1,-0.2 5,-0.5 0.922 108.8 64.1 -64.3 -41.2 -6.6 -3.9 1.7 22 22 A D H X S+ 0 0 90 -4,-3.0 4,-2.3 11,-0.2 -1,-0.2 0.951 110.1 37.3 -47.6 -56.0 -10.1 -2.5 1.1 23 23 A N H X S+ 0 0 101 -4,-2.2 4,-2.4 2,-0.2 5,-0.3 0.988 118.1 49.3 -62.6 -57.7 -10.5 -1.7 4.8 24 24 A Q H X S+ 0 0 49 -4,-2.0 4,-1.5 -5,-0.3 3,-0.3 0.957 113.5 45.6 -46.1 -63.6 -6.9 -0.6 5.4 25 25 A d H ><>S+ 0 0 0 -4,-2.8 5,-1.6 1,-0.2 3,-1.2 0.940 109.0 57.0 -47.3 -52.3 -6.9 1.8 2.4 26 26 A K H ><5S+ 0 0 148 -4,-2.3 3,-2.3 -5,-0.5 -1,-0.2 0.936 104.2 51.8 -46.4 -51.9 -10.3 3.2 3.4 27 27 A M H 3<5S+ 0 0 132 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.841 106.0 56.3 -57.0 -29.4 -9.0 4.2 6.8 28 28 A K T <<5S- 0 0 86 -4,-1.5 -1,-0.3 -3,-1.2 -2,-0.2 0.204 127.0-101.4 -88.0 19.7 -6.1 6.0 4.9 29 29 A K T < 5S+ 0 0 164 -3,-2.3 2,-0.3 1,-0.2 -3,-0.2 0.906 77.9 143.5 65.6 38.4 -8.7 8.0 3.0 30 30 A A < - 0 0 15 -5,-1.6 14,-0.3 -4,-0.2 -1,-0.2 -0.727 40.7-166.1-108.6 160.7 -8.3 5.8 -0.1 31 31 A S S S+ 0 0 101 12,-3.3 2,-0.8 -2,-0.3 13,-0.2 0.699 82.0 50.2-114.4 -33.8 -11.0 4.7 -2.6 32 32 A G + 0 0 15 11,-1.9 2,-0.6 -7,-0.1 11,-0.2 -0.698 68.4 161.7-108.4 82.6 -9.2 1.8 -4.5 33 33 A G + 0 0 10 -2,-0.8 2,-0.3 9,-0.3 9,-0.2 -0.878 15.9 130.6-104.6 119.5 -7.8 -0.5 -1.8 34 34 A H E -E 41 0D 55 7,-2.2 7,-2.2 -2,-0.6 2,-0.5 -0.964 56.9 -93.8-155.8 171.4 -6.9 -4.0 -3.0 35 35 A b E +E 40 0D 28 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.807 47.5 160.7 -96.8 127.9 -4.1 -6.6 -2.9 36 36 A Y E > +E 39 0D 161 3,-2.5 3,-2.5 -2,-0.5 -21,-0.1 -0.998 61.5 3.3-146.5 141.4 -1.7 -6.7 -5.9 37 37 A A T 3 S- 0 0 74 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.897 125.2 -65.2 54.0 38.5 1.8 -8.1 -6.4 38 38 A M T 3 S+ 0 0 159 1,-0.2 -23,-0.8 -24,-0.1 2,-0.4 0.710 122.5 101.8 59.3 14.5 1.7 -9.5 -2.9 39 39 A S E < S-DE 14 36D 14 -3,-2.5 -3,-2.5 -25,-0.3 -25,-0.2 -0.983 77.9-114.8-131.7 141.6 1.6 -5.9 -1.8 40 40 A c E - E 0 35D 0 -27,-3.0 2,-0.4 -2,-0.4 -27,-0.2 -0.456 33.0-171.8 -72.2 143.1 -1.4 -3.7 -0.6 41 41 A Y E - E 0 34D 43 -7,-2.2 -7,-2.2 -37,-0.2 2,-0.4 -0.972 6.8-165.4-140.5 125.8 -2.3 -0.8 -2.9 42 42 A d E -A 3 0A 0 -39,-2.1 -39,-1.7 -2,-0.4 2,-0.6 -0.866 10.5-147.4-111.2 144.3 -4.7 2.0 -2.2 43 43 A E E S+A 2 0A 92 -2,-0.4 -12,-3.3 -11,-0.2 -11,-1.9 -0.891 83.2 27.2-112.9 108.9 -6.1 4.5 -4.8 44 44 A G S S+ 0 0 34 -43,-0.8 -42,-0.2 -2,-0.6 -1,-0.2 0.495 78.2 161.0 121.4 11.5 -6.9 8.0 -3.5 45 45 A L - 0 0 3 -44,-1.7 -16,-0.1 -3,-0.4 2,-0.1 -0.093 49.4 -85.8 -57.9 165.6 -4.4 8.2 -0.6 46 46 A P > - 0 0 37 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.396 33.2-115.7 -73.1 149.4 -3.4 11.6 0.8 47 47 A E T 3 S+ 0 0 180 1,-0.3 -2,-0.1 -2,-0.1 -45,-0.0 0.710 120.2 48.3 -60.0 -14.5 -0.6 13.5 -1.0 48 48 A N T 3 S+ 0 0 136 2,-0.1 -1,-0.3 -47,-0.0 2,-0.0 0.100 84.3 129.8-112.0 22.9 1.3 13.1 2.4 49 49 A A < - 0 0 17 -3,-2.4 2,-1.1 1,-0.1 -4,-0.0 -0.348 65.4-113.9 -73.7 158.7 0.6 9.4 2.8 50 50 A K + 0 0 136 -44,-0.1 -44,-1.9 -47,-0.1 2,-0.3 -0.737 62.5 130.6 -96.7 94.3 3.5 7.1 3.6 51 51 A V E -B 5 0B 34 -2,-1.1 2,-0.4 -46,-0.2 -39,-0.0 -0.879 59.3 -96.5-136.7 170.0 3.9 4.8 0.6 52 52 A S E -B 4 0B 17 -48,-1.4 -48,-0.7 -2,-0.3 5,-0.0 -0.732 18.6-152.0 -91.2 134.6 6.7 3.5 -1.7 53 53 A D S S+ 0 0 159 -2,-0.4 2,-0.3 -50,-0.1 -1,-0.1 0.032 77.3 67.3 -92.0 30.5 7.1 5.4 -5.0 54 54 A S - 0 0 44 -50,-0.1 3,-0.4 1,-0.1 -2,-0.1 -0.964 66.5-149.2-151.0 131.2 8.5 2.3 -6.7 55 55 A A S S+ 0 0 74 -2,-0.3 2,-0.1 1,-0.2 -1,-0.1 0.442 98.2 55.8 -79.1 4.6 7.0 -1.1 -7.7 56 56 A T S S+ 0 0 122 2,-0.0 -1,-0.2 0, 0.0 2,-0.2 -0.481 73.6 140.0-134.4 66.9 10.4 -2.7 -7.1 57 57 A N - 0 0 40 -3,-0.4 2,-0.4 -2,-0.1 -46,-0.0 -0.648 38.1-145.8-105.5 165.6 11.6 -1.9 -3.6 58 58 A I - 0 0 156 -2,-0.2 2,-0.4 2,-0.1 -2,-0.0 -0.901 6.9-152.8-135.4 109.0 13.4 -4.1 -1.1 59 59 A a 0 0 67 -2,-0.4 -48,-0.1 -47,-0.1 -49,-0.1 -0.637 360.0 360.0 -81.1 130.4 12.8 -3.8 2.7 60 60 A G 0 0 135 -2,-0.4 -2,-0.1 0, 0.0 0, 0.0 -0.926 360.0 360.0 148.7 360.0 15.8 -4.9 4.8