==== 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 1NRB . 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) . 4363.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 41 65.1 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 . 6 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 14.3 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 0 0 1 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 0 145 0, 0.0 2,-0.3 0, 0.0 47,-0.1 0.000 360.0 360.0 360.0 162.5 4.2 12.7 2.8 2 2 A K E -A 48 0A 49 46,-1.5 46,-1.7 2,-0.0 45,-1.1 -0.983 360.0-111.3-171.0 163.0 3.3 9.8 5.1 3 3 A D E +A 46 0A 81 -2,-0.3 2,-0.3 43,-0.2 43,-0.2 -0.557 54.9 105.0 -98.0 167.8 3.6 6.0 5.4 4 4 A G E S-A 45 0A 9 41,-1.6 41,-2.1 -2,-0.2 44,-0.1 -0.953 73.0 -47.9 152.5-172.8 0.7 3.5 5.3 5 5 A Y - 0 0 57 -2,-0.3 50,-1.6 39,-0.2 2,-0.8 -0.831 50.3-138.6 -98.5 106.7 -1.1 1.0 3.1 6 6 A P B -C 54 0B 5 0, 0.0 8,-2.0 0, 0.0 2,-0.4 -0.469 24.3-168.4 -64.8 105.2 -1.6 2.4 -0.4 7 7 A V B -D 13 0C 3 46,-1.8 6,-0.2 -2,-0.8 4,-0.1 -0.781 19.0-121.8 -98.7 139.8 -5.2 1.3 -1.3 8 8 A D > - 0 0 45 4,-0.9 3,-1.2 -2,-0.4 -1,-0.1 0.290 51.8 -70.3 -59.8-160.1 -6.4 1.6 -4.9 9 9 A S T 3 S+ 0 0 118 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.880 138.9 44.8 -67.2 -35.7 -9.5 3.7 -5.7 10 10 A G T 3 S- 0 0 26 2,-0.1 51,-0.7 49,-0.0 50,-0.6 0.258 129.7 -93.5 -91.9 14.9 -11.8 1.2 -4.1 11 11 A N < + 0 0 27 -3,-1.2 2,-1.0 1,-0.2 49,-0.2 0.954 67.9 163.1 76.1 48.1 -9.5 0.8 -1.1 12 12 A a - 0 0 27 48,-0.1 -4,-0.9 47,-0.1 -1,-0.2 -0.714 33.4-142.7-104.3 85.0 -7.7 -2.2 -2.5 13 13 A K B -D 7 0C 86 -2,-1.0 2,-1.1 -6,-0.2 -6,-0.2 -0.197 26.9-113.9 -46.0 116.8 -4.5 -2.5 -0.4 14 14 A Y - 0 0 51 -8,-2.0 29,-1.4 28,-0.1 -1,-0.2 -0.353 41.1-153.8 -58.5 97.2 -1.8 -3.5 -2.9 15 15 A E - 0 0 116 -2,-1.1 2,-0.3 27,-0.2 27,-0.1 -0.082 11.7-159.2 -65.9 173.9 -1.2 -7.0 -1.4 16 16 A b - 0 0 13 21,-0.1 3,-0.1 1,-0.1 25,-0.1 -0.967 30.6-157.0-151.0 170.1 2.2 -8.6 -1.8 17 17 A L S S+ 0 0 107 1,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.509 85.9 26.5-123.7 -18.3 4.1 -12.0 -1.8 18 18 A K S >> S- 0 0 124 1,-0.1 4,-1.4 17,-0.0 3,-0.6 -0.996 76.7-118.0-145.9 149.6 7.6 -10.7 -1.1 19 19 A D H 3> S+ 0 0 87 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.869 114.3 59.8 -56.1 -34.9 9.2 -7.6 0.6 20 20 A D H 3> S+ 0 0 103 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.910 100.0 54.2 -63.1 -40.1 10.7 -6.7 -2.8 21 21 A Y H <> S+ 0 0 82 -3,-0.6 4,-1.9 1,-0.2 5,-0.3 0.908 110.4 47.4 -62.0 -37.7 7.3 -6.4 -4.5 22 22 A c H X S+ 0 0 0 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.920 110.6 51.3 -70.1 -41.6 6.2 -4.0 -1.8 23 23 A N H X S+ 0 0 62 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.971 116.3 40.2 -59.8 -53.3 9.3 -1.9 -2.0 24 24 A D H >X S+ 0 0 102 -4,-2.5 4,-2.0 2,-0.2 3,-0.9 0.998 117.8 44.4 -60.0 -69.0 9.0 -1.5 -5.8 25 25 A L H 3X S+ 0 0 17 -4,-1.9 4,-1.6 1,-0.3 -1,-0.2 0.845 113.3 58.2 -45.6 -29.5 5.3 -1.1 -6.0 26 26 A d H 3X>S+ 0 0 0 -4,-1.7 5,-2.2 -5,-0.3 4,-0.5 0.937 102.5 49.6 -68.3 -45.8 5.9 1.3 -3.1 27 27 A L H X<5S+ 0 0 79 -4,-2.4 3,-1.0 -3,-0.9 -2,-0.2 0.877 108.0 55.6 -62.5 -35.2 8.3 3.5 -5.0 28 28 A E H 3<5S+ 0 0 137 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.928 100.5 56.5 -64.9 -42.4 5.8 3.7 -7.9 29 29 A R H 3<5S- 0 0 86 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.668 131.7 -96.8 -63.9 -11.4 3.1 5.1 -5.5 30 30 A K T <<5S+ 0 0 93 -3,-1.0 2,-0.3 -4,-0.5 -3,-0.2 0.622 78.5 142.7 103.8 21.2 5.7 7.8 -4.7 31 31 A A < - 0 0 5 -5,-2.2 16,-0.3 -6,-0.2 -1,-0.3 -0.730 51.4-141.1 -96.2 144.1 7.1 6.3 -1.5 32 32 A D S S- 0 0 119 14,-1.7 2,-0.3 -2,-0.3 15,-0.2 0.942 84.0 -14.1 -65.4 -46.2 10.8 6.6 -0.7 33 33 A K E +B 46 0A 130 13,-1.6 13,-1.3 -7,-0.1 2,-0.3 -0.995 65.4 172.3-155.1 154.0 10.9 3.0 0.6 34 34 A G E -B 45 0A 4 -2,-0.3 11,-0.3 11,-0.3 -8,-0.2 -0.959 10.6-159.6-164.1 144.9 8.4 0.3 1.7 35 35 A Y E -B 44 0A 83 9,-1.0 9,-2.6 -2,-0.3 2,-0.6 -0.432 34.6 -90.9-115.1-168.0 8.4 -3.4 2.8 36 36 A b E -B 43 0A 20 7,-0.2 2,-1.1 -2,-0.1 7,-0.2 -0.900 26.9-160.2-113.6 112.5 5.7 -6.1 2.8 37 37 A Y E > +B 42 0A 121 5,-1.4 5,-1.3 -2,-0.6 4,-0.3 -0.730 16.6 177.2 -90.2 98.0 3.8 -6.5 6.1 38 38 A W T > 5 + 0 0 174 -2,-1.1 3,-0.8 3,-0.2 4,-0.2 0.864 39.4 115.6 -66.5-102.0 2.3 -10.0 5.8 39 39 A G T 3 5S- 0 0 50 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.879 118.2 -59.3 33.1 55.5 0.4 -10.9 9.0 40 40 A K T 3 5S+ 0 0 206 1,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.933 123.9 99.7 40.7 58.8 -2.8 -11.0 6.8 41 41 A V T < 5 - 0 0 45 -3,-0.8 2,-0.3 -4,-0.3 -3,-0.2 0.053 66.5-117.6-135.7-113.0 -2.2 -7.4 5.8 42 42 A S E < - B 0 37A 7 -5,-1.3 -5,-1.4 -4,-0.2 -27,-0.2 -0.915 46.7 -33.9-173.1-159.1 -0.6 -5.9 2.7 43 43 A c E - B 0 36A 1 -29,-1.4 2,-0.4 -2,-0.3 -7,-0.2 -0.471 48.8-152.7 -79.3 153.4 2.2 -3.8 1.3 44 44 A Y E - B 0 35A 45 -9,-2.6 -9,-1.0 -39,-0.1 2,-0.2 -0.969 13.5-174.7-131.5 119.9 3.6 -0.9 3.5 45 45 A d E -AB 4 34A 0 -41,-2.1 -41,-1.6 -2,-0.4 2,-0.4 -0.636 15.8-148.8-109.4 171.0 5.2 2.2 1.9 46 46 A Y E S+AB 3 33A 57 -13,-1.3 -14,-1.7 -43,-0.2 -13,-1.6 -0.898 82.1 30.7-140.7 106.7 7.0 5.2 3.4 47 47 A G E S+ 0 0 7 -45,-1.1 -44,-0.2 -2,-0.4 3,-0.1 0.497 75.8 158.3 121.1 12.9 6.7 8.5 1.6 48 48 A L E -A 2 0A 0 -46,-1.7 -46,-1.5 1,-0.1 -18,-0.1 -0.204 55.5 -75.9 -62.8 162.0 3.3 8.1 -0.1 49 49 A P > - 0 0 33 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 -0.158 44.4-113.8 -56.6 150.7 1.5 11.3 -1.1 50 50 A D T 3 S+ 0 0 118 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.981 118.0 29.9 -52.3 -63.2 -0.1 13.2 1.7 51 51 A N T 3 S+ 0 0 141 2,-0.1 -1,-0.3 -49,-0.0 3,-0.1 0.312 89.2 150.7 -81.4 12.3 -3.7 12.6 0.6 52 52 A S < - 0 0 11 -3,-1.2 2,-0.6 1,-0.1 -4,-0.0 -0.200 57.9-108.4 -46.8 132.5 -2.7 9.3 -0.9 53 53 A P + 0 0 85 0, 0.0 -46,-1.8 0, 0.0 2,-0.3 -0.518 54.3 165.9 -67.9 111.6 -5.7 7.0 -0.7 54 54 A T B -C 6 0B 33 -2,-0.6 -50,-0.0 -48,-0.3 -41,-0.0 -0.788 48.5 -52.4-124.9 170.0 -4.9 4.4 2.0 55 55 A K + 0 0 67 -50,-1.6 -1,-0.2 -2,-0.3 -50,-0.1 -0.072 66.5 149.3 -40.1 129.7 -6.9 1.8 4.0 56 56 A T S S- 0 0 114 -45,-0.1 -1,-0.1 -3,-0.1 -45,-0.0 0.523 71.5 -39.2-130.6 -67.9 -9.8 3.7 5.6 57 57 A S S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.209 102.5 86.7-166.0 60.4 -13.0 1.6 6.1 58 58 A G - 0 0 40 -47,-0.1 -47,-0.1 2,-0.0 -48,-0.0 -0.859 61.3-134.9-148.8-176.7 -13.5 -0.7 3.1 59 59 A K - 0 0 171 -2,-0.3 -48,-0.1 -49,-0.2 -47,-0.1 0.061 60.4 -89.1-136.7 26.9 -12.5 -4.2 1.8 60 60 A a + 0 0 54 -50,-0.6 -49,-0.2 -49,-0.2 -48,-0.1 0.925 58.0 176.3 64.6 94.7 -11.6 -3.6 -1.8 61 61 A N - 0 0 104 -51,-0.7 2,-0.4 0, 0.0 -1,-0.2 -0.986 35.3-115.8-136.5 127.2 -14.8 -4.0 -3.9 62 62 A P 0 0 120 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.406 360.0 360.0 -60.2 113.6 -15.2 -3.4 -7.7 63 63 A A 0 0 153 -2,-0.4 -53,-0.0 0, 0.0 0, 0.0 0.274 360.0 360.0-175.8 360.0 -17.6 -0.5 -8.0