==== 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 1I6G . 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) . 4105.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 41 68.3 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 . 16 26.7 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 . 9 15.0 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 . 9 15.0 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 97 0, 0.0 44,-1.9 0, 0.0 43,-1.5 0.000 360.0 360.0 360.0 173.5 -2.9 10.3 -4.8 2 2 A D E +A 43 0A 65 42,-0.2 2,-0.3 41,-0.2 41,-0.2 -0.894 360.0 110.4-127.0 158.9 -2.4 6.5 -5.2 3 3 A G E -A 42 0A 5 39,-1.6 39,-1.8 -2,-0.3 50,-0.1 -0.988 65.7 -56.3 165.5-170.4 0.5 4.2 -4.4 4 4 A Y E -D 52 0B 55 48,-0.8 48,-2.6 -2,-0.3 37,-0.2 -0.887 48.5-134.1-104.4 120.0 1.6 1.3 -2.1 5 5 A P E -D 51 0B 3 0, 0.0 8,-1.7 0, 0.0 46,-0.3 -0.423 22.4-154.5 -70.3 140.8 1.5 2.1 1.6 6 6 A V B -E 12 0C 23 44,-2.7 6,-0.2 6,-0.2 44,-0.1 -0.472 9.4-117.8-107.5-177.8 4.6 1.1 3.6 7 7 A D > - 0 0 60 4,-1.0 3,-0.8 -2,-0.2 -1,-0.1 -0.277 52.7 -66.9-106.8-164.5 5.1 0.2 7.3 8 8 A S T 3 S+ 0 0 128 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.745 138.4 46.0 -59.7 -19.2 7.2 1.7 10.1 9 9 A K T 3 S- 0 0 142 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.668 119.3-108.4 -97.2 -18.5 10.3 0.7 8.1 10 10 A G S < S+ 0 0 24 -3,-0.8 2,-0.3 1,-0.3 48,-0.3 0.640 71.5 140.2 100.0 17.4 9.1 1.9 4.7 11 11 A a - 0 0 5 46,-0.1 -4,-1.0 1,-0.1 -1,-0.3 -0.717 61.8 -97.6 -94.8 144.7 8.5 -1.5 3.3 12 12 A K B -E 6 0C 21 -2,-0.3 2,-0.6 -6,-0.2 -6,-0.2 -0.228 44.2-106.5 -56.0 145.8 5.4 -2.3 1.1 13 13 A L - 0 0 39 -8,-1.7 27,-2.0 27,-0.3 2,-0.8 -0.642 28.6-129.1 -79.5 117.6 2.6 -3.9 3.1 14 14 A S B -B 39 0A 103 -2,-0.6 25,-0.3 25,-0.2 2,-0.2 -0.492 32.0-167.3 -67.3 105.7 2.4 -7.6 2.2 15 15 A b - 0 0 6 23,-1.2 3,-0.1 -2,-0.8 -3,-0.0 -0.644 21.3-178.6 -94.7 153.9 -1.3 -8.0 1.3 16 16 A V + 0 0 129 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.435 67.8 21.0-127.9 -6.4 -3.0 -11.4 0.9 17 17 A A > - 0 0 31 1,-0.1 4,-1.6 21,-0.0 -1,-0.3 -0.996 68.1-120.7-159.2 155.7 -6.6 -10.5 0.0 18 18 A N H > S+ 0 0 97 -2,-0.3 4,-3.7 1,-0.2 5,-0.3 0.955 111.2 57.1 -66.3 -48.1 -8.7 -7.6 -1.4 19 19 A N H > S+ 0 0 109 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.925 105.1 53.6 -49.9 -45.5 -10.9 -7.2 1.7 20 20 A Y H > S+ 0 0 85 2,-0.2 4,-2.2 1,-0.2 3,-0.3 0.984 116.1 35.9 -54.9 -61.4 -7.8 -6.8 3.9 21 21 A c H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 5,-0.5 0.943 111.2 62.3 -59.4 -46.1 -6.4 -3.9 1.8 22 22 A D H X S+ 0 0 80 -4,-3.7 4,-1.7 11,-0.4 -1,-0.2 0.910 109.2 42.5 -47.1 -43.8 -9.9 -2.5 1.1 23 23 A N H X S+ 0 0 104 -4,-2.2 4,-2.1 -3,-0.3 -1,-0.2 0.956 116.7 46.7 -70.4 -48.2 -10.3 -1.9 4.9 24 24 A Q H X S+ 0 0 55 -4,-2.2 4,-1.6 -5,-0.2 6,-0.2 0.992 112.6 47.9 -57.4 -63.1 -6.7 -0.5 5.3 25 25 A d H ><>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 3,-1.2 0.930 108.3 57.2 -43.6 -53.7 -6.9 1.9 2.4 26 26 A K H >X5S+ 0 0 140 -4,-1.7 3,-1.2 -5,-0.5 4,-0.5 0.948 103.3 51.3 -43.8 -62.3 -10.3 3.1 3.6 27 27 A M H 3<5S+ 0 0 124 -4,-2.1 2,-0.5 1,-0.3 -1,-0.3 0.838 104.9 61.2 -46.8 -31.4 -8.9 4.1 7.0 28 28 A K T <<5S- 0 0 65 -4,-1.6 -1,-0.3 -3,-1.2 -2,-0.1 -0.144 124.0-103.4 -90.7 43.3 -6.2 6.0 5.0 29 29 A K T <45S+ 0 0 164 -3,-1.2 -3,-0.2 -2,-0.5 -2,-0.2 0.797 84.5 133.8 43.9 27.4 -8.8 8.3 3.3 30 30 A A << - 0 0 11 -5,-2.0 14,-0.2 -4,-0.5 -1,-0.1 -0.324 44.9-165.2 -95.9-176.4 -8.3 6.0 0.2 31 31 A S S S+ 0 0 98 12,-1.1 2,-0.9 1,-0.1 13,-0.2 0.529 74.3 55.9-139.4 -36.9 -10.9 4.4 -2.1 32 32 A G E +C 43 0A 18 11,-1.3 2,-0.7 -7,-0.1 11,-0.6 -0.745 61.9 165.5-106.4 89.1 -9.3 1.7 -4.2 33 33 A G E +C 42 0A 12 -2,-0.9 -11,-0.4 9,-0.2 2,-0.3 -0.876 14.3 143.3-107.0 111.1 -7.7 -0.8 -1.8 34 34 A H E -C 41 0A 55 7,-1.7 7,-1.7 -2,-0.7 2,-0.7 -0.938 50.8-109.4-141.0 164.2 -6.7 -4.1 -3.4 35 35 A b E +C 40 0A 35 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.831 37.9 173.8-100.0 111.0 -3.9 -6.7 -3.2 36 36 A Y E > S-C 39 0A 158 3,-2.6 3,-1.6 -2,-0.7 -21,-0.1 -0.950 70.1 -13.5-119.5 122.2 -1.7 -6.7 -6.3 37 37 A A T 3 S- 0 0 75 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.941 125.0 -59.1 57.8 45.6 1.5 -8.8 -6.4 38 38 A M T 3 S+ 0 0 152 1,-0.2 -23,-1.2 -3,-0.2 2,-0.4 0.669 119.5 113.5 59.2 12.0 1.3 -9.5 -2.6 39 39 A S E < -BC 14 36A 14 -3,-1.6 -3,-2.6 -25,-0.3 2,-0.2 -0.943 67.0-129.6-118.0 133.9 1.5 -5.7 -2.3 40 40 A c E - C 0 35A 0 -27,-2.0 2,-0.4 -2,-0.4 -27,-0.3 -0.543 26.8-175.7 -78.6 142.8 -1.3 -3.5 -0.9 41 41 A Y E - C 0 34A 48 -7,-1.7 -7,-1.7 -2,-0.2 2,-0.4 -0.959 8.7-164.1-143.1 124.0 -2.2 -0.5 -3.0 42 42 A d E -AC 3 33A 0 -39,-1.8 -39,-1.6 -2,-0.4 2,-0.7 -0.876 10.0-148.6-109.4 139.1 -4.8 2.3 -2.2 43 43 A E E S+AC 2 32A 103 -11,-0.6 -11,-1.3 -2,-0.4 -12,-1.1 -0.874 84.2 28.5-107.4 108.3 -6.2 4.7 -4.8 44 44 A G S S+ 0 0 31 -43,-1.5 -42,-0.2 -2,-0.7 -1,-0.2 0.518 78.7 163.8 121.4 14.1 -7.1 8.1 -3.3 45 45 A L - 0 0 4 -44,-1.9 -16,-0.1 -3,-0.5 2,-0.1 -0.103 48.6 -86.5 -57.5 164.5 -4.5 8.3 -0.4 46 46 A P > - 0 0 29 0, 0.0 3,-3.4 0, 0.0 -1,-0.1 -0.438 37.1-111.4 -73.0 144.8 -3.8 11.6 1.2 47 47 A E T 3 S+ 0 0 175 1,-0.3 -2,-0.1 -2,-0.1 -45,-0.0 0.760 122.7 50.3 -49.9 -20.1 -1.1 13.7 -0.5 48 48 A N T 3 S+ 0 0 136 2,-0.1 -1,-0.3 -47,-0.1 -3,-0.0 0.165 81.7 135.2-105.5 20.9 0.9 13.0 2.6 49 49 A A < - 0 0 20 -3,-3.4 2,-0.9 1,-0.1 -47,-0.0 -0.244 60.1-123.1 -63.7 157.7 0.4 9.2 2.6 50 50 A K + 0 0 128 -44,-0.1 -44,-2.7 -47,-0.1 2,-0.3 -0.628 58.0 136.6-104.4 77.1 3.5 7.1 3.3 51 51 A V E -D 5 0B 34 -2,-0.9 2,-0.1 -46,-0.3 -10,-0.0 -0.756 50.1-113.2-117.5 166.8 3.7 4.9 0.2 52 52 A S E -D 4 0B 24 -48,-2.6 -48,-0.8 -2,-0.3 5,-0.1 -0.382 12.5-136.2 -90.8 174.2 6.5 3.8 -2.1 53 53 A D S S+ 0 0 153 3,-0.2 2,-0.3 -50,-0.1 -1,-0.1 0.010 79.6 47.4-120.0 28.9 7.0 4.7 -5.8 54 54 A S S S- 0 0 43 -50,-0.1 -2,-0.1 0, 0.0 -50,-0.1 -0.971 86.3-105.8-156.7 170.2 8.0 1.3 -7.2 55 55 A A S S+ 0 0 73 -2,-0.3 2,-0.3 1,-0.1 -3,-0.0 0.279 104.2 50.7 -87.2 15.1 6.9 -2.4 -7.2 56 56 A T - 0 0 105 2,-0.0 2,-0.2 -45,-0.0 -3,-0.2 -0.989 65.7-164.5-151.4 140.0 9.9 -3.2 -4.9 57 57 A N - 0 0 48 -2,-0.3 2,-0.6 -5,-0.1 -46,-0.1 -0.588 33.9-105.3-115.9-179.3 11.2 -1.7 -1.6 58 58 A I + 0 0 168 -48,-0.3 -47,-0.1 -2,-0.2 2,-0.0 -0.426 57.1 154.5-105.4 60.7 14.5 -2.1 0.3 59 59 A a 0 0 54 -2,-0.6 -49,-0.0 1,-0.1 0, 0.0 -0.300 360.0 360.0 -79.7 170.5 13.5 -4.4 3.1 60 60 A G 0 0 142 -2,-0.0 -1,-0.1 0, 0.0 -2,-0.0 0.835 360.0 360.0 -68.7 360.0 16.0 -6.7 5.0