==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-DEC-98 2B3C . 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) . 5073.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 53.1 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 . 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 . 1 1.6 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 . 9 14.1 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 . 0 0.0 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 0 116 0, 0.0 48,-4.9 0, 0.0 49,-1.4 0.000 360.0 360.0 360.0 138.5 4.7 5.6 10.5 2 2 A D E +A 48 0A 75 46,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.778 360.0 150.8-109.0 155.1 3.1 2.6 8.8 3 3 A G E -A 47 0A 11 44,-2.2 44,-2.6 -2,-0.3 2,-0.3 -0.971 40.5 -96.4-165.7 177.3 -0.0 2.6 6.6 4 4 A Y E -AB 46 57A 64 53,-0.7 53,-3.0 -2,-0.3 42,-0.2 -0.841 33.3-122.2-110.0 146.9 -1.7 0.7 3.7 5 5 A L - 0 0 35 40,-1.8 8,-0.5 -2,-0.3 40,-0.1 -0.539 25.4-151.5 -84.3 151.9 -1.5 1.6 -0.0 6 6 A V - 0 0 30 49,-0.4 2,-0.2 -2,-0.2 6,-0.2 -0.365 10.1-119.2-108.7-168.1 -4.6 2.4 -2.0 7 7 A E > - 0 0 87 4,-1.3 3,-0.7 -2,-0.1 6,-0.1 -0.745 37.7 -85.4-127.2 176.9 -5.5 2.0 -5.7 8 8 A K T 3 S+ 0 0 210 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.961 133.1 38.6 -48.1 -60.2 -6.6 4.3 -8.6 9 9 A T T 3 S- 0 0 100 1,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.688 126.8-104.0 -66.6 -13.0 -10.3 4.2 -7.6 10 10 A G S < S+ 0 0 2 -3,-0.7 54,-0.2 1,-0.3 -2,-0.1 0.051 80.3 131.4 112.8 -26.0 -9.1 4.2 -3.9 11 11 A a - 0 0 47 -5,-0.2 -4,-1.3 52,-0.1 -1,-0.3 0.063 58.7-108.4 -50.2 172.4 -9.7 0.5 -3.2 12 12 A K - 0 0 102 -6,-0.2 2,-0.4 52,-0.1 -6,-0.2 -0.209 22.8-113.9 -94.7-169.4 -6.8 -1.4 -1.5 13 13 A K - 0 0 46 -8,-0.5 32,-1.8 32,-0.1 2,-0.2 -0.834 27.6-169.5-133.0 99.0 -4.4 -4.0 -3.0 14 14 A T - 0 0 69 -2,-0.4 2,-0.3 30,-0.2 30,-0.2 -0.590 7.8-163.8 -86.0 148.5 -4.6 -7.5 -1.6 15 15 A b - 0 0 13 -2,-0.2 3,-0.1 1,-0.1 -2,-0.0 -0.889 25.2-142.0-129.3 161.4 -2.0 -10.1 -2.6 16 16 A Y S S+ 0 0 212 -2,-0.3 2,-0.7 1,-0.2 -1,-0.1 0.477 87.8 73.1-100.3 -2.7 -1.7 -13.9 -2.4 17 17 A K - 0 0 162 2,-0.1 23,-0.2 4,-0.0 -1,-0.2 -0.811 69.7-163.0-114.6 94.9 2.0 -13.9 -1.4 18 18 A L + 0 0 98 -2,-0.7 2,-0.2 -3,-0.1 23,-0.1 -0.300 56.0 36.9 -70.3 159.6 2.5 -12.8 2.2 19 19 A G B S+C 40 0A 37 21,-1.4 2,-1.5 2,-0.1 21,-1.2 -0.531 118.5 6.4 95.2-166.6 6.0 -11.7 3.3 20 20 A E S S- 0 0 159 19,-0.2 2,-1.2 -2,-0.2 3,-0.1 -0.227 74.5-177.3 -51.5 87.2 8.5 -9.8 1.2 21 21 A N >> - 0 0 15 -2,-1.5 4,-2.5 1,-0.2 3,-0.5 -0.710 16.0-163.6 -94.2 92.1 6.1 -9.2 -1.7 22 22 A D H 3> S+ 0 0 126 -2,-1.2 4,-4.3 1,-0.2 5,-0.4 0.882 88.5 62.5 -40.4 -44.1 8.2 -7.4 -4.4 23 23 A F H 3> S+ 0 0 143 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.965 109.5 37.4 -49.1 -59.5 4.9 -6.4 -6.0 24 24 A c H <> S+ 0 0 1 -3,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.947 118.0 51.9 -60.1 -45.5 3.8 -4.4 -3.0 25 25 A N H X S+ 0 0 47 -4,-2.5 4,-2.4 1,-0.2 3,-0.4 0.959 110.4 47.7 -56.6 -49.9 7.3 -3.2 -2.3 26 26 A R H < S+ 0 0 203 -4,-4.3 4,-0.5 -5,-0.3 -1,-0.2 0.929 113.7 47.5 -58.5 -42.7 7.7 -2.0 -6.0 27 27 A E H < S+ 0 0 49 -4,-2.5 -1,-0.3 -5,-0.4 -2,-0.2 0.768 111.2 54.5 -70.9 -21.5 4.3 -0.2 -5.7 28 28 A d H < S+ 0 0 6 -4,-1.9 3,-0.5 -3,-0.4 -2,-0.2 0.979 113.0 36.8 -76.0 -58.4 5.4 1.3 -2.4 29 29 A K S < S+ 0 0 143 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.529 83.2 133.0 -71.3 -0.7 8.6 3.0 -3.5 30 30 A W S S- 0 0 185 -4,-0.5 -1,-0.2 -5,-0.3 2,-0.2 0.708 78.9 -35.3 -14.7 -65.5 6.7 3.7 -6.7 31 31 A K S S- 0 0 155 -3,-0.5 2,-0.5 -4,-0.2 3,-0.5 -0.490 107.8 -16.1-142.4-146.5 7.9 7.4 -6.7 32 32 A H S S+ 0 0 179 1,-0.2 -1,-0.1 -2,-0.2 -2,-0.1 -0.516 85.2 107.4 -68.9 117.0 8.7 10.1 -4.2 33 33 A I S S- 0 0 49 -2,-0.5 -1,-0.2 -4,-0.1 20,-0.1 0.351 79.6-114.1-158.5 -37.1 7.1 9.1 -0.9 34 34 A G + 0 0 57 -3,-0.5 2,-1.2 1,-0.2 3,-0.2 0.772 48.9 165.9 95.9 30.2 9.8 8.1 1.6 35 35 A G + 0 0 16 1,-0.2 -1,-0.2 -7,-0.2 14,-0.2 -0.646 11.5 178.4 -82.3 98.7 8.8 4.4 1.9 36 36 A S S S+ 0 0 98 -2,-1.2 2,-0.4 12,-0.9 -1,-0.2 0.860 74.4 15.3 -69.6 -31.9 11.8 2.8 3.6 37 37 A Y E + D 0 48A 123 11,-1.2 11,-2.4 -3,-0.2 2,-0.4 -0.988 64.4 177.6-144.8 133.5 10.1 -0.6 3.6 38 38 A G E + D 0 47A 0 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.906 18.5 144.2-140.0 112.3 7.0 -1.9 1.7 39 39 A Y E - D 0 46A 45 7,-2.1 7,-2.8 -2,-0.4 2,-0.5 -0.906 52.0 -91.7-140.0 168.7 5.7 -5.5 1.9 40 40 A b E +CD 19 45A 1 -21,-1.2 -21,-1.4 5,-0.3 2,-0.4 -0.710 44.0 177.2 -86.4 125.2 2.4 -7.3 1.9 41 41 A Y - 0 0 142 3,-2.9 6,-0.0 -2,-0.5 -26,-0.0 -0.985 65.3 -1.8-130.4 129.5 0.9 -7.8 5.4 42 42 A G S S- 0 0 57 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.945 134.4 -50.3 61.8 45.0 -2.5 -9.4 6.1 43 43 A F S S+ 0 0 105 -3,-0.2 2,-0.2 1,-0.1 -1,-0.2 0.992 122.5 86.8 57.2 64.7 -3.2 -9.9 2.4 44 44 A G S S- 0 0 3 -30,-0.2 -3,-2.9 -32,-0.1 2,-1.0 -0.804 87.8 -94.9 175.1 141.8 -2.5 -6.3 1.4 45 45 A c E - D 0 40A 5 -32,-1.8 -40,-1.8 -5,-0.3 2,-0.3 -0.525 49.2-172.7 -70.3 102.6 0.5 -4.1 0.3 46 46 A Y E -AD 4 39A 42 -7,-2.8 -7,-2.1 -2,-1.0 2,-0.3 -0.736 3.3-167.3 -98.6 147.2 1.6 -2.5 3.6 47 47 A d E -AD 3 38A 0 -44,-2.6 -44,-2.2 -2,-0.3 2,-0.4 -0.889 10.5-150.6-129.7 162.0 4.3 0.2 3.8 48 48 A E E S+AD 2 37A 57 -11,-2.4 -11,-1.2 -2,-0.3 -12,-0.9 -0.952 74.9 35.5-137.1 118.9 6.3 1.8 6.7 49 49 A G + 0 0 27 -48,-4.9 -47,-0.2 -2,-0.4 -1,-0.1 0.679 67.1 160.2 114.0 30.5 7.6 5.4 6.6 50 50 A L - 0 0 7 -49,-1.4 -1,-0.2 -3,-0.2 -16,-0.1 -0.753 38.6-126.3 -88.4 121.9 4.8 7.2 4.8 51 51 A P > - 0 0 57 0, 0.0 3,-2.6 0, 0.0 -1,-0.0 -0.192 26.2-107.6 -60.8 154.4 4.9 11.0 5.4 52 52 A D T 3 S+ 0 0 149 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.756 120.7 65.9 -57.6 -19.4 1.7 12.6 6.6 53 53 A S T 3 S+ 0 0 127 -20,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.404 84.6 95.6 -83.7 6.5 1.4 14.1 3.1 54 54 A T S < S- 0 0 28 -3,-2.6 2,-0.5 -4,-0.1 -21,-0.1 -0.807 76.1-129.3 -99.8 136.5 1.0 10.6 1.7 55 55 A Q + 0 0 105 -2,-0.4 -49,-0.4 -52,-0.0 2,-0.2 -0.693 35.9 173.2 -84.5 125.0 -2.5 9.2 1.0 56 56 A T - 0 0 29 -2,-0.5 -51,-0.2 2,-0.2 -53,-0.0 -0.762 29.3 -44.6-125.3 173.6 -3.0 5.7 2.6 57 57 A W B S+B 4 0A 89 -53,-3.0 -53,-0.7 -2,-0.2 2,-0.2 -0.637 109.4 39.3 -90.2 149.1 -5.9 3.2 3.1 58 58 A P S S- 0 0 87 0, 0.0 -2,-0.2 0, 0.0 -54,-0.1 0.685 90.4-136.3 -70.7-179.9 -8.5 3.5 3.9 59 59 A L - 0 0 42 1,-0.2 4,-0.1 -2,-0.2 -2,-0.1 -0.398 29.2 -79.4 -94.1 176.3 -9.3 6.8 2.1 60 60 A P S S- 0 0 74 0, 0.0 -1,-0.2 0, 0.0 -5,-0.0 0.319 80.2 -54.9 -56.4-163.7 -11.1 9.9 3.4 61 61 A N S S+ 0 0 174 1,-0.2 2,-1.9 2,-0.0 -2,-0.1 0.790 130.2 79.9 -51.2 -22.8 -14.9 10.0 3.5 62 62 A K S S+ 0 0 176 2,-0.1 -1,-0.2 -52,-0.0 -3,-0.0 -0.464 71.5 175.0 -85.4 70.1 -14.6 9.1 -0.2 63 63 A T 0 0 83 -2,-1.9 -52,-0.1 -4,-0.1 -2,-0.0 -0.115 360.0 360.0 -67.7 173.5 -14.0 5.4 0.3 64 64 A a 0 0 92 -54,-0.2 -1,-0.1 -5,-0.0 -54,-0.1 -0.210 360.0 360.0 -81.9 360.0 -13.8 3.0 -2.7