==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 08-DEC-98 1B3C . COMPND 2 MOLECULE: PROTEIN (NEUROTOXIN CSE-I); . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS; . AUTHOR M.J.JABLONSKY,P.L.JACKSON,J.O.TRENT,D.D.WATT,N.R.KRISHNA . 64 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4997.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 43.8 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 . 13 20.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 . 4 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 1 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 . 2 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 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 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 0 134 0, 0.0 48,-2.5 0, 0.0 49,-0.4 0.000 360.0 360.0 360.0 76.8 3.8 5.7 10.1 2 2 A D E +A 48 0A 84 46,-0.2 2,-0.3 47,-0.1 46,-0.2 -0.942 360.0 141.4-142.7 119.7 2.2 2.5 8.7 3 3 A G E -A 47 0A 12 44,-2.3 44,-2.6 -2,-0.4 2,-0.2 -0.855 40.5-107.6-144.8-179.0 -0.6 2.4 6.0 4 4 A Y E -AB 46 57A 57 53,-1.9 53,-2.1 42,-0.3 2,-0.3 -0.474 37.4 -96.0-106.4-178.6 -1.8 0.4 3.0 5 5 A L - 0 0 24 40,-1.2 8,-0.4 51,-0.3 40,-0.2 -0.766 33.9-156.1-101.0 146.1 -1.7 1.3 -0.7 6 6 A V - 0 0 25 -2,-0.3 2,-0.3 6,-0.2 5,-0.1 -0.296 5.6-143.2-104.6-166.6 -4.7 2.7 -2.6 7 7 A E > - 0 0 88 -2,-0.1 3,-0.7 1,-0.1 5,-0.1 -0.922 40.0 -76.7-150.2 175.2 -5.8 2.7 -6.3 8 8 A K T 3 S+ 0 0 210 1,-0.3 -1,-0.1 -2,-0.3 -2,-0.0 0.935 137.3 34.1 -42.7 -56.9 -7.4 4.9 -9.0 9 9 A T T 3 S- 0 0 81 55,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.684 123.4-107.9 -75.0 -13.9 -10.9 4.2 -7.5 10 10 A G S < S+ 0 0 4 -3,-0.7 49,-0.4 1,-0.3 2,-0.3 0.447 70.8 145.7 102.0 0.7 -9.2 4.1 -4.0 11 11 A a - 0 0 52 -5,-0.1 -1,-0.3 52,-0.1 -2,-0.1 -0.543 51.3-117.5 -74.1 131.9 -9.6 0.3 -3.6 12 12 A K - 0 0 103 -2,-0.3 2,-0.4 -6,-0.1 -6,-0.2 0.198 27.5-109.9 -52.5-172.6 -6.7 -1.2 -1.6 13 13 A K - 0 0 61 -8,-0.4 32,-1.5 32,-0.2 -8,-0.1 -0.794 26.6-156.8-130.0 93.3 -4.4 -3.8 -3.4 14 14 A T - 0 0 84 -2,-0.4 30,-0.3 30,-0.2 2,-0.3 -0.397 15.3-164.9 -67.2 142.1 -4.8 -7.4 -2.1 15 15 A b - 0 0 15 -2,-0.1 3,-0.1 1,-0.0 -1,-0.0 -0.877 27.5-141.0-127.2 161.7 -1.7 -9.5 -2.8 16 16 A Y S S+ 0 0 203 -2,-0.3 2,-0.4 1,-0.1 -2,-0.0 0.087 85.0 74.6-107.3 23.6 -1.0 -13.3 -2.8 17 17 A K - 0 0 139 2,-0.1 23,-0.3 4,-0.1 -1,-0.1 -0.832 64.6-162.8-138.8 101.2 2.5 -13.0 -1.2 18 18 A L + 0 0 94 -2,-0.4 23,-0.2 21,-0.1 -2,-0.0 -0.313 59.6 23.6 -76.2 165.8 2.8 -12.1 2.5 19 19 A G B S+C 40 0A 33 21,-1.6 21,-1.7 2,-0.1 2,-1.3 -0.329 124.8 9.9 76.2-163.6 6.1 -10.8 3.9 20 20 A E S S- 0 0 125 19,-0.2 2,-1.2 1,-0.1 19,-0.2 -0.195 76.0-178.5 -49.2 86.6 8.7 -9.0 1.7 21 21 A N >> - 0 0 11 -2,-1.3 3,-2.5 1,-0.2 4,-1.9 -0.698 13.6-169.1 -95.2 89.9 6.4 -8.8 -1.3 22 22 A D H 3>>S+ 0 0 116 -2,-1.2 4,-3.2 1,-0.3 5,-0.5 0.917 87.4 63.7 -42.8 -49.8 8.6 -7.1 -4.0 23 23 A F H 3>5S+ 0 0 165 1,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.879 108.0 43.3 -45.0 -35.5 5.5 -6.6 -6.1 24 24 A c H <>5S+ 0 0 0 -3,-2.5 4,-3.0 2,-0.2 5,-0.3 0.849 111.0 54.8 -79.9 -32.5 4.4 -4.4 -3.2 25 25 A N H X5S+ 0 0 66 -4,-1.9 4,-2.9 -3,-0.3 -2,-0.2 0.950 112.3 42.1 -65.9 -45.9 7.8 -2.8 -2.9 26 26 A R H <5S+ 0 0 208 -4,-3.2 -1,-0.2 2,-0.2 -2,-0.2 0.878 118.4 46.9 -69.4 -33.7 7.8 -1.7 -6.6 27 27 A E H < - 0 0 54 0, 0.0 3,-1.5 0, 0.0 -16,-0.1 -0.080 35.0 -95.6 -63.0 168.3 4.5 10.1 6.6 52 52 A D T 3 S+ 0 0 145 1,-0.3 4,-0.1 3,-0.0 -2,-0.0 0.835 117.6 79.7 -57.6 -28.7 0.8 10.9 6.1 53 53 A S T 3 S+ 0 0 86 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.895 84.4 72.9 -46.7 -41.1 1.9 13.3 3.3 54 54 A T S < S- 0 0 18 -3,-1.5 2,-0.5 1,-0.1 -22,-0.1 -0.136 101.4 -94.0 -68.0 171.8 2.3 10.3 1.1 55 55 A Q + 0 0 117 -24,-0.2 2,-0.3 -52,-0.0 -49,-0.2 -0.752 56.9 154.1 -91.6 130.8 -0.8 8.5 -0.3 56 56 A T - 0 0 31 -2,-0.5 -51,-0.3 -4,-0.1 -10,-0.0 -0.990 34.2 -67.4-156.4 146.7 -2.0 5.5 1.8 57 57 A W B S+B 4 0A 55 -53,-2.1 -53,-1.9 -2,-0.3 2,-0.1 -0.478 102.5 52.6 -79.0 155.6 -5.2 3.5 2.5 58 58 A P S S- 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.416 86.5-148.3 -73.3 138.2 -7.7 3.9 3.7 59 59 A L - 0 0 35 -49,-0.4 5,-0.1 -2,-0.1 -2,-0.0 0.057 45.7 -52.0 -56.8-179.4 -8.1 7.1 1.5 60 60 A P S S- 0 0 95 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.249 82.5 -68.5 -45.5-179.8 -10.0 10.0 3.0 61 61 A N S S+ 0 0 180 1,-0.1 2,-0.9 -3,-0.0 -2,-0.1 0.811 118.1 93.4 -47.7 -26.8 -13.5 9.4 4.5 62 62 A K S S- 0 0 163 -4,-0.1 -3,-0.1 1,-0.1 -1,-0.1 -0.554 75.3-148.3 -71.7 107.2 -14.5 8.8 0.8 63 63 A T 0 0 103 -2,-0.9 -52,-0.1 1,-0.2 -1,-0.1 0.185 360.0 360.0 -59.9-167.6 -14.2 5.0 0.5 64 64 A a 0 0 71 -54,-0.2 -54,-0.2 -5,-0.1 -1,-0.2 -0.674 360.0 360.0 -78.0 360.0 -13.2 3.5 -2.9