==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 12-NOV-03 1RGJ . COMPND 2 MOLECULE: LONG NEUROTOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR A.BERNINI,O.SPIGA,A.CIUTTI,M.SCARSELLI,L.BRACCI,L.LOZZI, . 87 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5048.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 35 40.2 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 . 11 12.6 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 1.1 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 . 8 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 2.3 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 0 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 . 0 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 3 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 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 I 0 0 55 0, 0.0 15,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-169.3 -4.0 13.5 -2.5 2 2 A V E +A 15 0A 22 13,-0.3 62,-1.7 19,-0.1 2,-0.3 -0.925 360.0 170.1-115.2 137.7 -6.0 10.3 -2.3 3 3 A a E -A 14 0A 0 11,-2.0 11,-1.2 -2,-0.4 41,-0.1 -0.994 41.6 -96.9-147.0 141.9 -4.5 6.8 -2.1 4 4 A H E -A 13 0A 46 -2,-0.3 2,-0.4 9,-0.3 9,-0.3 -0.361 41.9-164.6 -60.0 130.2 -6.0 3.4 -1.3 5 5 A T - 0 0 30 7,-2.4 3,-0.5 37,-0.1 7,-0.4 -0.984 23.4-166.3-125.2 129.1 -5.4 2.5 2.3 6 6 A T + 0 0 1 36,-2.2 37,-0.1 -2,-0.4 36,-0.1 0.349 63.3 110.3 -90.4 4.2 -5.8 -1.0 3.8 7 7 A A S S+ 0 0 72 35,-0.4 -1,-0.2 34,-0.1 2,-0.1 0.883 70.9 65.0 -43.6 -47.1 -5.8 0.5 7.2 8 8 A T S S- 0 0 74 -3,-0.5 4,-0.1 1,-0.1 0, 0.0 -0.452 102.0-107.9 -79.7 153.3 -9.4 -0.4 7.5 9 9 A S S S+ 0 0 69 -2,-0.1 -1,-0.1 76,-0.1 77,-0.1 0.914 106.4 38.9 -41.3 -60.4 -10.5 -4.1 7.5 10 10 A P S S- 0 0 72 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 0.212 101.7 -87.6 -75.0-159.2 -11.9 -3.7 3.9 11 11 A I + 0 0 40 -4,-0.1 2,-0.3 67,-0.0 -5,-0.1 -0.870 56.4 126.8-118.3 151.4 -10.3 -1.8 1.1 12 12 A S - 0 0 75 -7,-0.4 -7,-2.4 -2,-0.3 2,-0.3 -0.966 43.1-117.4-179.6-179.4 -10.8 1.9 0.1 13 13 A A E +A 4 0A 29 -9,-0.3 -9,-0.3 -2,-0.3 2,-0.2 -0.965 28.1 173.4-146.6 124.9 -9.0 5.1 -0.7 14 14 A V E -A 3 0A 98 -11,-1.2 -11,-2.0 -2,-0.3 2,-0.7 -0.681 41.8 -86.6-122.5 176.4 -9.2 8.4 1.2 15 15 A T E -A 2 0A 90 -13,-0.3 -13,-0.3 -2,-0.2 6,-0.1 -0.791 45.6-128.5 -91.3 112.7 -7.4 11.8 1.0 16 16 A b - 0 0 15 -15,-2.2 -1,-0.1 -2,-0.7 7,-0.0 0.113 37.2 -84.2 -47.6 172.4 -4.3 11.8 3.1 17 17 A P > - 0 0 64 0, 0.0 3,-2.0 0, 0.0 2,-0.2 -0.074 50.4 -83.9 -75.0 179.8 -3.8 14.6 5.6 18 18 A P T 3 S+ 0 0 148 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.046 128.8 57.8 -74.9 29.1 -2.4 18.0 4.9 19 19 A G T 3 S+ 0 0 49 -2,-0.2 2,-0.4 1,-0.2 27,-0.1 0.320 100.4 56.7-135.7 -1.8 1.1 16.4 5.3 20 20 A E < + 0 0 65 -3,-2.0 26,-0.3 25,-0.1 -1,-0.2 -0.984 37.9 155.5-140.3 125.5 0.9 13.8 2.6 21 21 A N + 0 0 95 -2,-0.4 25,-0.2 24,-0.2 -19,-0.1 0.292 62.0 78.8-125.9 1.2 0.2 14.2 -1.1 22 22 A L E -B 45 0B 32 23,-3.4 23,-1.8 39,-0.1 2,-0.3 -0.358 69.8-131.9-101.4-176.6 1.9 11.1 -2.3 23 23 A a E -B 44 0B 0 37,-2.1 37,-0.3 21,-0.3 21,-0.2 -0.998 20.3-177.0-142.3 139.4 0.8 7.5 -2.3 24 24 A Y E -B 43 0B 31 19,-0.8 19,-1.2 -2,-0.3 35,-0.2 -0.641 15.0-157.4-125.3-177.5 2.6 4.3 -1.2 25 25 A R - 0 0 64 -2,-0.2 33,-0.6 17,-0.2 17,-0.2 -0.504 17.1-144.9-168.1 89.1 2.1 0.6 -1.1 26 26 A K E -C 57 0C 33 15,-0.3 31,-0.3 31,-0.3 2,-0.2 0.166 23.0-179.8 -45.9 174.9 4.0 -1.6 1.4 27 27 A M E +C 56 0C 52 29,-0.5 29,-1.9 13,-0.2 2,-0.3 -0.781 13.9 147.9 177.0 137.4 5.0 -5.1 0.3 28 28 A W - 0 0 84 -2,-0.2 2,-2.3 27,-0.2 11,-1.6 -0.878 58.8 -89.2-175.4 143.5 6.8 -8.1 1.6 29 29 A c - 0 0 28 8,-0.3 4,-0.4 -2,-0.3 8,-0.1 -0.382 57.3-148.4 -61.7 83.1 6.7 -11.9 1.2 30 30 A D > - 0 0 6 -2,-2.3 2,-3.0 1,-0.2 3,-1.6 0.213 41.6 -70.5 -43.4 177.4 4.2 -12.3 4.0 31 31 A A T 3 S+ 0 0 105 1,-0.3 -1,-0.2 2,-0.1 -2,-0.1 -0.131 138.2 44.5 -70.4 44.8 4.3 -15.4 6.1 32 32 A F T >> + 0 0 99 -2,-3.0 3,-2.6 3,-0.0 4,-2.5 0.139 56.9 149.8-176.8 32.4 3.0 -17.2 3.0 33 33 A c T <4 S+ 0 0 62 -3,-1.6 -2,-0.1 -4,-0.4 -3,-0.1 0.676 72.5 75.4 -49.8 -14.7 5.0 -15.9 0.1 34 34 A S T 34 S- 0 0 127 -4,-0.1 -1,-0.3 -5,-0.1 -3,-0.0 0.908 126.5 -8.7 -64.6 -43.8 4.2 -19.4 -1.1 35 35 A S T <4 S+ 0 0 89 -3,-2.6 -2,-0.2 0, 0.0 -1,-0.1 0.667 149.7 18.6-120.3 -46.0 0.7 -18.4 -1.9 36 36 A R S < S+ 0 0 55 -4,-2.5 -3,-0.2 -6,-0.0 -5,-0.0 0.833 76.6 136.1 -91.2 -92.3 0.2 -14.9 -0.5 37 37 A G + 0 0 0 -8,-0.1 43,-0.3 43,-0.1 -8,-0.3 0.346 42.8 70.8 57.1 161.6 3.4 -13.1 0.2 38 38 A K - 0 0 96 -10,-0.2 42,-3.1 1,-0.2 2,-0.8 0.984 68.9-150.4 59.5 83.8 3.9 -9.4 -0.7 39 39 A V - 0 0 0 -11,-1.6 2,-0.8 40,-0.3 -1,-0.2 -0.782 5.3-154.7 -90.0 109.3 1.7 -7.6 1.8 40 40 A V - 0 0 0 -2,-0.8 38,-1.9 -13,-0.2 2,-0.7 -0.767 7.9-168.1 -88.2 112.3 0.5 -4.4 0.2 41 41 A E - 0 0 46 -2,-0.8 -15,-0.3 36,-0.2 -34,-0.1 -0.369 19.8-155.8 -95.4 52.6 -0.3 -1.9 2.9 42 42 A L + 0 0 2 -2,-0.7 -36,-2.2 -17,-0.2 -35,-0.4 0.154 38.0 117.1 -27.0 141.3 -2.1 0.5 0.5 43 43 A G E -B 24 0B 0 -19,-1.2 -19,-0.8 23,-0.4 2,-0.3 -0.946 55.3 -86.6 178.2-161.6 -2.0 4.0 1.9 44 44 A b E +B 23 0B 19 -2,-0.3 -21,-0.3 -21,-0.2 2,-0.3 -0.819 34.5 166.1-130.8 169.7 -0.8 7.5 1.4 45 45 A A E -B 22 0B 18 -23,-1.8 -23,-3.4 -2,-0.3 -24,-0.2 -0.965 44.3-118.5-172.8 168.8 2.3 9.5 2.2 46 46 A A S S- 0 0 37 -26,-0.3 2,-0.3 -2,-0.3 -26,-0.1 0.503 92.2 -33.0 -96.1 -8.8 4.2 12.7 1.5 47 47 A T S S- 0 0 91 11,-0.1 -1,-0.1 -25,-0.1 13,-0.1 -0.951 73.7 -74.2 179.3-165.4 7.1 10.8 0.1 48 48 A d - 0 0 54 -2,-0.3 11,-0.1 -3,-0.1 10,-0.1 -0.962 42.1-164.9-124.8 112.4 9.1 7.6 0.4 49 49 A P - 0 0 100 0, 0.0 8,-0.1 0, 0.0 -1,-0.0 0.223 46.8 -68.0 -75.0-158.5 11.5 7.2 3.3 50 50 A S - 0 0 119 6,-0.0 2,-0.1 1,-0.0 -2,-0.0 0.994 67.9-167.4 -57.7 -72.3 14.3 4.7 3.7 51 51 A K - 0 0 64 5,-0.1 5,-0.2 3,-0.0 -1,-0.0 -0.173 21.7 -77.3 99.8 165.1 12.2 1.5 4.1 52 52 A K - 0 0 129 3,-2.2 5,-0.1 -2,-0.1 0, 0.0 -0.458 32.0-116.8 -95.3 170.3 13.1 -2.0 5.1 53 53 A P S S+ 0 0 124 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.817 115.8 17.3 -75.1 -32.9 14.9 -4.7 3.2 54 54 A Y S S+ 0 0 126 1,-0.2 2,-0.9 -26,-0.1 -25,-0.2 0.767 126.4 54.7-105.2 -41.2 11.9 -7.0 3.2 55 55 A E S S+ 0 0 21 -27,-0.1 -3,-2.2 -29,-0.1 2,-0.3 -0.839 71.0 162.6-101.7 99.9 9.1 -4.5 4.2 56 56 A E E -C 27 0C 91 -29,-1.9 -29,-0.5 -2,-0.9 2,-0.5 -0.899 26.9-146.4-119.2 147.7 9.2 -1.7 1.7 57 57 A V E -C 26 0C 17 -2,-0.3 -31,-0.3 -31,-0.3 -17,-0.0 -0.955 16.2-135.3-116.7 129.2 6.5 0.9 0.9 58 58 A T - 0 0 41 -33,-0.6 2,-0.3 -2,-0.5 -33,-0.2 0.139 18.2-148.5 -65.2-171.7 6.0 2.3 -2.6 59 59 A d + 0 0 42 -35,-0.2 2,-0.3 6,-0.1 -35,-0.3 -0.971 18.6 166.7-161.8 151.6 5.4 6.0 -3.4 60 60 A e - 0 0 33 -37,-0.3 -37,-2.1 -2,-0.3 -15,-0.2 -0.971 34.1-136.5-164.1 159.0 3.6 8.1 -5.9 61 61 A S S S+ 0 0 79 -2,-0.3 2,-0.3 -39,-0.3 -39,-0.1 -0.287 80.2 69.9-117.2 44.5 2.5 11.7 -6.5 62 62 A T S > S- 0 0 78 -60,-0.1 3,-1.0 -39,-0.0 4,-0.1 -0.985 86.2 -91.5-156.8 156.3 -1.0 10.9 -7.7 63 63 A D T 3 S+ 0 0 61 -2,-0.3 -60,-0.2 1,-0.3 -40,-0.1 -0.388 108.7 3.2 -70.4 148.0 -4.3 9.7 -6.5 64 64 A K T 3 S+ 0 0 93 -62,-1.7 -1,-0.3 1,-0.2 -61,-0.1 0.866 93.4 127.0 40.8 46.0 -5.0 6.0 -6.7 65 65 A e < + 0 0 37 -3,-1.0 -1,-0.2 -63,-0.3 -2,-0.1 0.371 66.7 51.7-107.6 -1.7 -1.5 5.7 -8.0 66 66 A N S S+ 0 0 2 -4,-0.1 -23,-0.4 -23,-0.1 -1,-0.2 -0.477 78.0 158.5-133.9 61.1 -0.6 3.1 -5.5 67 67 A P - 0 0 45 0, 0.0 -24,-0.0 0, 0.0 -2,-0.0 -0.049 47.5 -78.9 -75.0-178.0 -3.3 0.4 -5.8 68 68 A H > - 0 0 9 1,-0.1 3,-0.8 -28,-0.0 11,-0.0 -0.564 28.2-126.9 -85.7 149.8 -3.1 -3.2 -4.8 69 69 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 10,-0.0 0.365 116.4 25.0 -75.0 6.1 -1.3 -5.8 -6.9 70 70 A K T 3 S- 0 0 54 12,-0.2 9,-0.0 8,-0.0 10,-0.0 0.159 88.0-177.4-151.2 12.3 -4.5 -7.8 -6.7 71 71 A Q < + 0 0 133 -3,-0.8 12,-0.1 12,-0.0 9,-0.0 0.236 25.8 129.0 -19.4 131.8 -7.0 -5.0 -6.1 72 72 A R - 0 0 142 11,-0.1 -2,-0.0 10,-0.0 2,-0.0 -0.722 53.7-106.9 168.3 141.4 -10.5 -6.6 -5.7 73 73 A P 0 0 109 0, 0.0 11,-0.1 0, 0.0 10,-0.0 -0.222 360.0 360.0 -74.9 168.3 -13.5 -6.6 -3.4 74 74 A G 0 0 90 9,-0.1 10,-0.2 -63,-0.1 9,-0.0 0.968 360.0 360.0 56.1 360.0 -14.4 -9.4 -1.0 75 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 76 1 B F 0 0 129 0, 0.0 2,-0.1 0, 0.0 10,-0.1 0.000 360.0 360.0 360.0 -15.3 -5.1 -6.1 7.9 77 2 B R - 0 0 61 7,-0.2 9,-0.6 11,-0.0 11,-0.4 -0.338 360.0-101.6-101.9-174.9 -3.7 -5.4 4.5 78 3 B Y - 0 0 0 -38,-1.9 4,-0.4 7,-0.1 6,-0.1 0.146 49.5-157.3 -94.4 17.6 -4.7 -6.4 1.0 79 4 B Y > - 0 0 34 1,-0.2 3,-2.7 -39,-0.2 -40,-0.3 0.523 35.0-101.7 4.7 128.7 -1.9 -9.0 1.0 80 5 B E T 3 S+ 0 0 74 -42,-3.1 -1,-0.2 -43,-0.3 -41,-0.1 0.683 122.9 75.0 -40.6 -18.1 -1.0 -9.9 -2.6 81 6 B S T 3 S- 0 0 17 -44,-0.2 -1,-0.3 -43,-0.1 -2,-0.2 0.937 122.3 -59.3 -62.3 -49.1 -3.1 -12.9 -1.8 82 7 B S < - 0 0 11 -3,-2.7 -12,-0.2 -4,-0.4 5,-0.1 -0.369 62.9 -77.8-158.5-119.6 -6.4 -10.9 -2.0 83 8 B L S S+ 0 0 6 -2,-0.1 -4,-0.1 -12,-0.1 -9,-0.1 0.078 75.6 130.0-155.4 22.5 -7.7 -7.8 -0.2 84 9 B E > - 0 0 82 -5,-0.2 2,-2.5 -10,-0.2 4,-1.1 -0.620 68.2-117.0 -87.5 145.1 -8.8 -9.3 3.1 85 10 B P T 4 S+ 0 0 30 0, 0.0 -7,-0.1 0, 0.0 -1,-0.1 -0.234 109.0 48.9 -74.9 50.6 -7.8 -7.7 6.5 86 11 B W T 4 S- 0 0 168 -2,-2.5 -8,-0.1 -9,-0.6 -2,-0.1 -0.074 135.9 -60.6 174.9 66.2 -5.9 -10.9 7.3 87 12 B D T 4 0 0 44 -3,-0.3 -9,-0.1 -10,-0.1 -51,-0.0 0.940 360.0 360.0 43.8 65.4 -3.7 -12.1 4.5 88 13 B D < 0 0 50 -4,-1.1 -9,-0.1 -11,-0.4 -8,-0.1 0.219 360.0 360.0 59.9 360.0 -6.6 -12.5 2.1