==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 03-JAN-95 1NRA . COMPND 2 MOLECULE: NEUROTOXIN V, CSE-V; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS; . AUTHOR M.J.JABLONSKY,N.R.KRISHNA . 63 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4495.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 35 55.6 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 . 15 23.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 1.6 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-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 . 5 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 3.2 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 1 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 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 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 0 163 0, 0.0 2,-0.3 0, 0.0 47,-0.1 0.000 360.0 360.0 360.0 172.5 3.7 12.3 2.8 2 2 A K E -A 48 0A 58 46,-1.6 46,-1.5 2,-0.0 45,-1.0 -0.976 360.0-102.6-172.6 161.2 3.2 9.3 5.1 3 3 A D E +A 46 0A 74 -2,-0.3 2,-0.3 43,-0.3 43,-0.2 -0.424 60.2 102.4 -87.6 169.1 3.5 5.5 5.3 4 4 A G E S-A 45 0A 7 41,-1.4 41,-2.3 -2,-0.1 44,-0.0 -0.964 75.2 -43.3 150.5-168.5 0.6 3.1 5.1 5 5 A Y - 0 0 47 -2,-0.3 50,-1.7 39,-0.2 2,-0.5 -0.837 52.1-138.4-100.6 105.6 -1.2 0.7 2.7 6 6 A P B -C 54 0B 1 0, 0.0 8,-1.9 0, 0.0 2,-0.4 -0.440 25.0-168.3 -62.7 113.3 -1.5 2.3 -0.8 7 7 A V B -D 13 0C 5 46,-1.7 6,-0.3 -2,-0.5 -2,-0.0 -0.845 16.0-127.0-107.6 143.3 -5.0 1.5 -2.0 8 8 A D > - 0 0 57 4,-1.5 3,-1.4 -2,-0.4 -1,-0.1 0.153 51.5 -73.1 -68.8-163.2 -6.2 2.0 -5.6 9 9 A S T 3 S+ 0 0 129 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.786 136.6 57.9 -67.4 -23.0 -9.3 4.0 -6.5 10 10 A G T 3 S- 0 0 26 2,-0.1 51,-0.8 50,-0.1 -1,-0.3 0.554 119.9-110.7 -83.5 -5.2 -11.4 1.0 -5.2 11 11 A N < + 0 0 39 -3,-1.4 2,-0.6 1,-0.2 -2,-0.1 0.907 68.3 146.8 78.5 41.5 -9.6 1.3 -1.8 12 12 A a - 0 0 21 48,-0.1 -4,-1.5 43,-0.1 2,-0.5 -0.922 45.6-137.8-114.7 112.3 -7.7 -2.0 -2.2 13 13 A K B -D 7 0C 61 -2,-0.6 -6,-0.3 -6,-0.3 30,-0.1 -0.526 31.4-113.0 -69.4 118.4 -4.2 -2.1 -0.6 14 14 A Y - 0 0 54 -8,-1.9 29,-2.2 -2,-0.5 -1,-0.1 -0.193 35.2-142.2 -49.7 137.7 -1.9 -3.8 -3.1 15 15 A E - 0 0 139 27,-0.3 2,-0.3 21,-0.1 27,-0.1 -0.205 20.0-173.6 -92.6-170.6 -0.8 -7.1 -1.6 16 16 A b - 0 0 10 25,-0.1 25,-0.1 1,-0.1 3,-0.1 -0.989 30.1-148.6-170.3 176.0 2.6 -8.8 -1.9 17 17 A L S S+ 0 0 130 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 0.576 83.4 23.6-128.9 -34.5 4.8 -11.9 -1.2 18 18 A K S S- 0 0 150 1,-0.1 4,-0.3 17,-0.0 -1,-0.1 -0.486 80.4-108.3-120.6-167.1 8.3 -10.5 -0.6 19 19 A D S > S+ 0 0 89 -2,-0.2 4,-2.2 2,-0.1 5,-0.2 0.739 110.8 60.6 -98.3 -27.0 9.7 -7.2 0.5 20 20 A D H > S+ 0 0 107 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.823 98.3 59.4 -71.0 -27.6 11.2 -6.1 -2.8 21 21 A Y H > S+ 0 0 107 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.867 109.6 43.8 -68.9 -31.6 7.7 -6.2 -4.4 22 22 A c H > S+ 0 0 0 -4,-0.3 4,-1.9 -3,-0.2 13,-0.2 0.932 112.0 51.0 -77.8 -46.6 6.6 -3.6 -1.9 23 23 A N H X S+ 0 0 62 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.941 116.5 42.5 -56.4 -47.0 9.7 -1.3 -2.1 24 24 A D H >X S+ 0 0 98 -4,-2.2 4,-1.8 2,-0.2 3,-0.8 0.999 116.7 43.0 -63.6 -70.7 9.3 -1.3 -5.9 25 25 A L H 3X S+ 0 0 19 -4,-1.6 4,-1.2 -5,-0.3 -1,-0.2 0.811 114.3 58.4 -46.4 -25.7 5.5 -0.8 -6.2 26 26 A d H 3<>S+ 0 0 0 -4,-1.9 5,-2.4 2,-0.2 4,-0.3 0.941 98.1 54.8 -72.7 -46.1 6.2 1.7 -3.4 27 27 A L H X<5S+ 0 0 100 -4,-2.3 3,-1.5 -3,-0.8 -2,-0.2 0.910 108.2 51.1 -54.8 -39.1 8.6 3.8 -5.4 28 28 A E H 3<5S+ 0 0 157 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.874 103.5 58.0 -66.8 -33.6 5.9 4.1 -8.0 29 29 A R T 3<5S- 0 0 68 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.468 124.5-106.7 -75.3 2.1 3.5 5.2 -5.3 30 30 A K T < 5S+ 0 0 120 -3,-1.5 2,-0.3 -4,-0.3 -3,-0.2 0.607 76.7 139.4 83.5 10.8 5.9 8.1 -4.6 31 31 A A < - 0 0 3 -5,-2.4 16,-0.3 -6,-0.1 -1,-0.3 -0.652 54.2-140.9 -90.4 146.6 7.1 6.4 -1.4 32 32 A D S S- 0 0 130 14,-1.8 2,-0.3 -2,-0.3 15,-0.2 0.966 81.6 -9.2 -68.2 -52.2 10.7 6.4 -0.4 33 33 A K E +B 46 0A 124 13,-1.4 13,-1.3 -7,-0.1 2,-0.3 -0.940 64.6 172.0-142.5 165.1 10.7 2.8 1.0 34 34 A G E -B 45 0A 4 -2,-0.3 11,-0.3 11,-0.3 -11,-0.2 -0.882 8.7-165.1-174.1 140.6 8.1 0.1 1.7 35 35 A Y E -B 44 0A 63 9,-0.9 9,-1.7 -2,-0.3 2,-0.7 -0.490 37.1 -89.9-118.5-169.0 8.0 -3.6 2.7 36 36 A b E -B 43 0A 14 7,-0.3 2,-1.5 -2,-0.2 7,-0.3 -0.849 28.5-156.6-110.4 101.9 5.3 -6.3 2.8 37 37 A Y E > +B 42 0A 111 5,-1.2 5,-1.5 -2,-0.7 4,-0.3 -0.568 21.3 175.7 -76.4 92.8 3.4 -6.4 6.1 38 38 A W T > 5 + 0 0 154 -2,-1.5 3,-0.6 3,-0.2 4,-0.2 0.880 38.6 119.1 -64.8-100.9 2.2 -10.0 5.9 39 39 A G T 3 5S- 0 0 64 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.830 118.7 -59.0 40.3 29.1 0.4 -10.9 9.2 40 40 A K T 3 5S+ 0 0 196 1,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.984 124.7 93.7 67.1 54.6 -2.5 -11.5 6.7 41 41 A V T < 5S- 0 0 36 -3,-0.6 2,-0.3 -4,-0.3 -3,-0.2 0.111 70.9-106.2-138.9-104.5 -2.4 -7.9 5.4 42 42 A S E < - B 0 37A 4 -5,-1.5 -5,-1.2 -4,-0.2 -27,-0.3 -0.957 48.1 -36.9-175.9-167.3 -0.6 -6.4 2.4 43 43 A c E - B 0 36A 0 -29,-2.2 2,-0.3 -2,-0.3 -7,-0.3 0.064 48.5-148.9 -61.3-177.2 2.4 -4.2 1.2 44 44 A Y E - B 0 35A 51 -9,-1.7 -9,-0.9 -39,-0.1 -39,-0.2 -0.848 9.8-167.1-160.1 118.5 3.5 -1.1 3.1 45 45 A d E -AB 4 34A 0 -41,-2.3 -41,-1.4 -2,-0.3 -11,-0.3 -0.506 11.7-149.9-102.3 176.2 5.1 2.1 1.8 46 46 A Y E S+AB 3 33A 66 -13,-1.3 -14,-1.8 -43,-0.2 -13,-1.4 -0.748 82.5 29.4-147.1 92.0 6.8 5.0 3.5 47 47 A G E S+ 0 0 7 -45,-1.0 -44,-0.2 -16,-0.3 3,-0.1 0.448 73.2 160.0 133.3 11.5 6.5 8.3 1.7 48 48 A L E -A 2 0A 0 -46,-1.5 -46,-1.6 -47,-0.1 -18,-0.1 -0.192 53.0 -83.2 -59.0 158.2 3.1 8.1 -0.0 49 49 A P - 0 0 34 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 -0.190 38.2-114.9 -60.1 152.4 1.4 11.4 -1.0 50 50 A D S S+ 0 0 127 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.986 120.6 37.0 -54.2 -62.0 -0.6 13.2 1.7 51 51 A N S S+ 0 0 142 2,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.598 86.5 140.7 -67.6 -7.0 -3.9 12.8 -0.1 52 52 A S - 0 0 10 -3,-0.4 2,-0.5 1,-0.1 -4,-0.1 -0.146 61.4-122.7 -41.4 107.2 -2.6 9.3 -1.2 53 53 A P + 0 0 86 0, 0.0 -46,-1.7 0, 0.0 2,-0.3 -0.394 45.3 170.9 -59.3 108.0 -5.8 7.3 -0.8 54 54 A T B -C 6 0B 26 -2,-0.5 -41,-0.0 -48,-0.2 -50,-0.0 -0.780 49.4 -59.3-118.6 165.1 -4.8 4.5 1.6 55 55 A K + 0 0 56 -50,-1.7 -50,-0.2 -2,-0.3 -1,-0.1 -0.145 64.5 169.0 -42.6 116.5 -6.9 1.9 3.4 56 56 A T - 0 0 112 -45,-0.1 -1,-0.1 -3,-0.0 -45,-0.0 0.707 58.5 -46.7 -99.8 -95.0 -9.4 4.1 5.5 57 57 A S S S+ 0 0 113 2,-0.1 2,-0.2 0, 0.0 -2,-0.1 -0.378 108.6 58.9-142.8 61.0 -12.3 2.3 7.1 58 58 A G S S- 0 0 41 -47,-0.1 2,-0.3 0, 0.0 -47,-0.0 -0.805 77.0 -88.7-159.9-158.7 -13.9 -0.0 4.6 59 59 A K - 0 0 178 -2,-0.2 2,-1.8 -49,-0.1 -2,-0.1 -0.869 46.8 -87.4-128.0 163.5 -13.2 -3.0 2.3 60 60 A a - 0 0 65 -2,-0.3 -49,-0.2 -47,-0.1 -48,-0.1 -0.474 52.6-178.9 -70.7 88.3 -11.9 -3.4 -1.2 61 61 A N - 0 0 119 -2,-1.8 -49,-0.0 -51,-0.8 -1,-0.0 -0.817 21.1-135.8 -95.8 112.6 -15.3 -3.2 -3.0 62 62 A P 0 0 96 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 -0.180 360.0 360.0 -60.3 154.2 -14.9 -3.6 -6.8 63 63 A A 0 0 165 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 -0.058 360.0 360.0 68.0 360.0 -16.8 -1.2 -9.0