==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 04-JUN-01 1JBD . COMPND 2 MOLECULE: LONG NEUROTOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR M.SCARSELLI,O.SPIGA,A.CIUTTI,L.BRACCI,B.LELLI,L.LOZZI, . 88 2 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5656.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 45.5 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 . 17 19.3 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 1.1 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 . 1 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 2.3 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 . 10 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 4.5 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+4), SAME NUMBER PER 100 RESIDUES . 1 1.1 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 . 2 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 190 0, 0.0 2,-0.3 0, 0.0 14,-0.2 0.000 360.0 360.0 360.0 180.0 1.3 17.5 -3.2 2 2 A V - 0 0 71 12,-0.1 2,-0.3 2,-0.0 13,-0.1 -0.968 360.0-128.3-179.9-179.9 0.1 14.3 -1.5 3 3 A a - 0 0 11 -2,-0.3 11,-0.4 12,-0.1 2,-0.2 -0.904 29.3-101.2-134.9 171.8 0.0 10.4 -1.7 4 4 A H - 0 0 49 -2,-0.3 2,-0.3 9,-0.2 9,-0.3 -0.545 35.6-157.6 -78.6 162.7 -2.7 7.7 -1.6 5 5 A T B -A 12 0A 15 7,-2.3 7,-0.6 -2,-0.2 2,-0.3 -0.908 19.8-177.2-122.8 163.2 -3.5 5.7 1.5 6 6 A T + 0 0 1 36,-1.7 2,-0.2 -2,-0.3 5,-0.1 -0.807 47.8 92.2-144.6 134.2 -5.1 2.4 2.4 7 7 A A S S- 0 0 31 2,-0.6 71,-0.1 -2,-0.3 33,-0.1 -0.539 101.0 -13.8-166.6-115.4 -5.4 1.5 6.2 8 8 A T S S+ 0 0 130 -2,-0.2 3,-0.0 69,-0.1 0, 0.0 0.641 115.3 93.1 -78.3 -17.9 -8.5 2.3 8.4 9 9 A S S S- 0 0 29 1,-0.1 -2,-0.6 3,-0.0 3,-0.2 -0.445 83.4-131.0 -64.2 151.0 -9.8 4.6 5.7 10 10 A P S S- 0 0 83 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.978 95.6 -39.5 -61.4 -52.2 -12.3 3.2 3.0 11 11 A I S S+ 0 0 80 -5,-0.1 2,-0.3 -3,-0.0 -5,-0.1 -0.881 80.4 172.9-150.4 160.5 -9.7 5.0 1.0 12 12 A S B -A 5 0A 44 -7,-0.6 -7,-2.3 -2,-0.3 2,-0.3 -0.904 25.0-125.4-148.8-177.7 -7.9 8.4 1.7 13 13 A A + 0 0 61 -9,-0.3 2,-0.3 -2,-0.3 -9,-0.2 -0.883 44.0 125.1-141.9 105.7 -5.0 10.7 0.4 14 14 A V - 0 0 90 -11,-0.4 2,-0.3 -2,-0.3 -12,-0.1 -0.971 28.9-163.1-143.9 159.7 -2.1 12.0 2.5 15 15 A T - 0 0 37 -2,-0.3 -12,-0.1 -14,-0.2 8,-0.1 -0.890 31.0-103.7-129.0 165.3 1.7 12.0 2.4 16 16 A b - 0 0 52 -2,-0.3 3,-0.2 1,-0.2 29,-0.1 -0.258 52.5 -72.5 -79.9 167.0 4.3 12.7 5.2 17 17 A P S > S- 0 0 100 0, 0.0 3,-1.1 0, 0.0 2,-0.4 -0.154 78.0 -58.7 -64.5 165.0 6.2 16.1 5.5 18 18 A P T 3 S+ 0 0 142 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.236 121.1 71.0 -59.0 102.6 9.1 16.9 3.1 19 19 A G T 3 S+ 0 0 43 1,-1.2 2,-0.1 -2,-0.4 26,-0.0 -0.115 84.0 71.1 179.8 -60.8 11.4 13.9 3.6 20 20 A E < - 0 0 68 -3,-1.1 -1,-1.2 1,-0.1 26,-0.3 -0.338 57.7-179.9 -59.3 151.8 9.3 11.2 2.0 21 21 A N + 0 0 124 24,-2.8 2,-0.2 -3,-0.1 25,-0.2 0.423 57.0 19.7-139.1 -11.8 9.2 11.6 -1.9 22 22 A L E S-B 45 0B 34 23,-2.6 23,-2.7 25,-0.1 2,-0.3 -0.775 74.9 -98.6-149.8-172.4 7.0 8.7 -3.2 23 23 A a E -BC 44 60B 13 37,-1.4 37,-2.2 21,-0.2 21,-0.2 -0.925 30.9-156.6-129.0 153.4 4.3 6.1 -2.2 24 24 A Y E -BC 43 59B 34 19,-2.2 19,-0.9 -2,-0.3 2,-0.3 -0.657 17.4-127.0-127.0 172.8 4.6 2.4 -1.3 25 25 A R E -BC 42 58B 44 33,-2.5 2,-1.1 -2,-0.2 33,-0.5 -0.772 16.2-167.2-126.0 86.0 2.6 -1.1 -1.1 26 26 A K E -BC 41 57B 52 15,-0.6 15,-2.3 -2,-0.3 2,-0.5 -0.622 15.0-160.3 -72.3 99.5 2.7 -2.9 2.3 27 27 A M E +B 40 0B 40 29,-2.5 29,-0.5 -2,-1.1 13,-0.2 -0.752 39.0 108.0 -80.7 122.1 1.4 -6.4 1.4 28 28 A W E -B 39 0B 74 11,-2.9 11,-1.9 -2,-0.5 2,-0.3 -0.532 59.1 -88.6-153.0-138.5 0.1 -8.4 4.5 29 29 A c - 0 0 35 9,-0.2 2,-0.1 -2,-0.2 9,-0.1 -0.955 29.8-103.2-141.0 167.9 -3.4 -9.6 5.8 30 30 A D > - 0 0 26 -2,-0.3 3,-0.9 4,-0.1 9,-0.0 -0.425 35.1-112.3 -74.3 163.6 -6.2 -8.4 8.1 31 31 A A T 3 S+ 0 0 108 1,-0.2 -1,-0.1 -2,-0.1 0, 0.0 0.829 130.8 48.3 -61.9 -30.5 -6.7 -9.7 11.7 32 32 A F T 3 S- 0 0 163 2,-0.0 -1,-0.2 0, 0.0 0, 0.0 0.563 97.1-159.3 -73.4 -13.6 -9.8 -11.2 10.0 33 33 A c < - 0 0 75 -3,-0.9 4,-0.1 1,-0.1 -2,-0.1 0.766 20.5-159.9 15.9 64.4 -7.5 -12.4 7.1 34 34 A S > - 0 0 30 1,-0.1 2,-2.8 2,-0.1 3,-0.6 -0.072 31.5 -88.0 -63.0 161.0 -10.4 -12.8 4.7 35 35 A S T 3 S+ 0 0 115 1,-0.2 -1,-0.1 2,-0.0 3,-0.1 -0.204 102.2 96.3 -67.8 50.4 -10.6 -14.9 1.4 36 36 A R T 3 S- 0 0 70 -2,-2.8 2,-1.6 1,-0.0 44,-0.8 0.167 84.9-130.8-124.9 7.0 -9.1 -11.9 -0.7 37 37 A G S < S+ 0 0 50 -3,-0.6 2,-0.4 -4,-0.1 -1,-0.0 -0.523 74.3 21.3 83.5 -78.0 -5.5 -13.1 -0.6 38 38 A K - 0 0 74 -2,-1.6 42,-1.1 -9,-0.1 2,-0.3 -0.993 60.1-145.9-134.3 128.4 -3.5 -10.0 0.4 39 39 A V E -BD 28 79B 0 -11,-1.9 -11,-2.9 -2,-0.4 2,-0.4 -0.694 19.3-157.7 -80.1 143.8 -4.3 -6.8 2.2 40 40 A V E -B 27 0B 0 38,-0.8 2,-0.8 -2,-0.3 -13,-0.2 -0.979 7.1-163.7-131.1 115.8 -2.2 -3.8 0.9 41 41 A E E -B 26 0B 38 -15,-2.3 -15,-0.6 -2,-0.4 -34,-0.1 -0.743 17.9-162.9-107.7 82.5 -1.8 -0.7 3.1 42 42 A L E +B 25 0B 7 -2,-0.8 -36,-1.7 -17,-0.2 2,-0.3 -0.177 26.6 118.2 -64.2 154.3 -0.6 2.1 0.8 43 43 A G E -B 24 0B 8 -19,-0.9 -19,-2.2 -38,-0.3 -39,-0.2 -0.978 53.8 -24.4 172.6-169.1 1.1 5.4 2.0 44 44 A b E +B 23 0B 32 -2,-0.3 2,-0.3 -21,-0.2 -21,-0.2 -0.363 52.2 174.1 -68.0 140.5 4.2 7.8 2.1 45 45 A A E -B 22 0B 5 -23,-2.7 -24,-2.8 -2,-0.1 -23,-2.6 -0.998 35.1-174.4-148.1 154.8 7.8 6.6 1.5 46 46 A A S S+ 0 0 43 1,-0.5 2,-0.3 -26,-0.3 -1,-0.1 0.630 91.6 9.8-108.4 -32.0 11.4 7.9 1.0 47 47 A T S S- 0 0 111 -25,-0.1 -1,-0.5 -26,-0.0 -25,-0.1 -0.905 96.9 -86.7-139.9 163.2 12.8 4.4 0.1 48 48 A d - 0 0 71 -2,-0.3 2,-0.8 1,-0.1 9,-0.1 -0.666 38.0-151.5 -79.2 102.7 11.1 1.1 -0.7 49 49 A P + 0 0 40 0, 0.0 9,-0.1 0, 0.0 -1,-0.1 0.188 33.9 161.0 -66.7 15.9 10.6 -0.5 2.8 50 50 A S - 0 0 46 -2,-0.8 6,-0.2 7,-0.7 2,-0.1 0.039 17.3-174.6 -51.2 142.5 10.7 -4.2 1.6 51 51 A K - 0 0 104 4,-3.3 6,-0.2 1,-0.1 -1,-0.1 -0.217 20.1-135.5-109.0-161.7 11.3 -7.2 4.0 52 52 A K S S+ 0 0 185 -2,-0.1 -1,-0.1 4,-0.1 4,-0.1 0.598 88.3 57.0-131.7 -47.0 11.8 -10.9 3.1 53 53 A P S S- 0 0 120 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.645 136.1 -30.3 -73.9 -13.1 9.9 -13.3 5.5 54 54 A Y S S+ 0 0 144 1,-0.1 2,-1.2 -27,-0.0 -27,-0.1 0.250 108.3 94.3-157.9 -51.0 6.5 -11.6 4.7 55 55 A E - 0 0 12 -6,-0.1 -4,-3.3 -29,-0.1 2,-0.5 -0.462 40.5-175.7 -77.8 92.0 6.5 -7.9 3.8 56 56 A E + 0 0 57 -2,-1.2 -29,-2.5 -29,-0.5 -4,-0.1 -0.733 10.3 175.9 -63.5 124.2 6.6 -7.1 0.1 57 57 A V E +C 26 0B 0 -2,-0.5 -7,-0.7 -31,-0.2 -31,-0.2 -0.451 9.0 162.3-138.4 64.3 6.9 -3.2 0.1 58 58 A T E -C 25 0B 58 -33,-0.5 -33,-2.5 -9,-0.1 2,-0.2 -0.068 20.9-143.8 -68.0 177.5 7.3 -2.1 -3.5 59 59 A d E -C 24 0B 27 -35,-0.3 2,-0.3 -11,-0.1 -35,-0.2 -0.760 15.8-133.3-132.9 169.7 6.7 1.5 -4.8 60 60 A e E -C 23 0B 28 -37,-2.2 -37,-1.4 -2,-0.2 6,-0.1 -0.972 14.0-157.6-132.4 141.2 5.5 3.8 -7.5 61 61 A S + 0 0 104 -2,-0.3 2,-0.2 -39,-0.2 -37,-0.0 0.406 68.9 48.4 -95.4 -4.0 7.8 6.8 -8.4 62 62 A T S S- 0 0 98 1,-0.1 4,-0.2 -39,-0.1 -39,-0.2 -0.699 97.7 -57.1-131.0 178.4 5.2 9.2 -10.0 63 63 A D S S- 0 0 114 -2,-0.2 2,-2.0 1,-0.2 -1,-0.1 -0.240 107.4 -11.7 -66.2 151.0 1.7 10.6 -9.2 64 64 A K S S+ 0 0 131 1,-0.2 -1,-0.2 -4,-0.1 -61,-0.0 -0.023 101.5 105.6 49.4 -23.6 -1.4 8.4 -8.5 65 65 A e + 0 0 47 -2,-2.0 -1,-0.2 1,-0.2 -2,-0.1 0.319 44.2 108.9 -70.3 7.2 0.3 5.2 -9.7 66 66 A N + 0 0 1 -4,-0.2 -1,-0.2 -6,-0.1 -23,-0.1 0.731 57.4 83.5 -48.0 -44.0 0.8 3.7 -6.1 67 67 A P - 0 0 35 0, 0.0 3,-0.0 0, 0.0 -42,-0.0 0.412 58.6-135.8 -81.2-160.7 -1.8 0.8 -6.0 68 68 A H - 0 0 19 11,-0.1 2,-0.3 1,-0.1 12,-0.0 -0.438 53.5 -49.9-126.6-171.3 -2.2 -2.9 -7.0 69 69 A P S S+ 0 0 84 0, 0.0 13,-0.3 0, 0.0 -1,-0.1 -0.668 82.3 114.6 -68.4 138.9 -5.1 -5.1 -8.6 70 70 A K + 0 0 43 -2,-0.3 2,-2.1 11,-0.2 13,-0.3 0.108 43.6 82.0-167.3 -61.5 -8.4 -4.3 -6.8 71 71 A Q + 0 0 134 11,-0.2 11,-0.1 12,-0.1 9,-0.0 -0.441 68.2 105.3 -76.0 75.7 -11.2 -2.6 -9.0 72 72 A R S S- 0 0 197 -2,-2.1 2,-1.1 9,-0.3 11,-0.1 -0.976 82.5-101.6-142.8 144.4 -12.6 -5.6 -10.8 73 73 A P 0 0 115 0, 0.0 9,-0.1 0, 0.0 -2,-0.1 -0.554 360.0 360.0 -63.3 98.2 -15.9 -7.5 -10.3 74 74 A G 0 0 69 -2,-1.1 -3,-0.0 7,-0.2 8,-0.0 -0.035 360.0 360.0-144.0 360.0 -14.4 -10.5 -8.4 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 H 0 0 90 0, 0.0 2,-0.3 0, 0.0 8,-0.1 0.000 360.0 360.0 360.0 97.7 -14.6 -3.5 4.5 77 2 B R - 0 0 32 7,-0.2 12,-0.2 6,-0.1 9,-0.1 -0.970 360.0-119.3-172.7 168.1 -11.0 -3.6 3.3 78 3 B Y + 0 0 1 -2,-0.3 -38,-0.8 -71,-0.1 5,-0.1 -0.355 52.7 155.2-116.7 49.5 -8.6 -2.8 0.5 79 4 B Y B -D 39 0B 0 -40,-0.2 3,-0.3 1,-0.1 -40,-0.2 0.283 60.8 -90.4 -59.0-165.3 -7.3 -6.2 -0.3 80 5 B E S S+ 0 0 72 -42,-1.1 -10,-0.1 -44,-0.8 -1,-0.1 -0.217 120.9 52.6-106.6 40.1 -5.9 -7.2 -3.7 81 6 B S S S+ 0 0 30 1,-0.5 -9,-0.3 -43,-0.1 2,-0.3 0.297 117.7 5.5-148.8 -4.5 -9.2 -8.3 -5.1 82 7 B S - 0 0 2 -13,-0.3 -1,-0.5 -3,-0.3 -11,-0.2 -0.967 41.3-154.9-173.2 166.8 -11.4 -5.3 -4.4 83 8 B L S S+ 0 0 14 -2,-0.3 -12,-0.1 -13,-0.3 -1,-0.1 0.514 72.4 88.3-125.7 -23.2 -11.4 -1.7 -3.2 84 9 B E S > >S- 0 0 98 -14,-0.2 3,-0.7 1,-0.1 5,-0.5 -0.578 80.6-126.1 -83.5 144.0 -15.0 -1.4 -2.1 85 10 B P T 3 5S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 -7,-0.1 0.107 111.2 54.0 -74.8 24.9 -16.0 -2.4 1.5 86 11 B W T 3 5S+ 0 0 225 -9,-0.1 -4,-0.0 -10,-0.0 0, 0.0 0.578 117.2 29.4-124.7 -34.4 -18.6 -4.7 -0.2 87 12 B Y T < 5S+ 0 0 135 -3,-0.7 0, 0.0 -10,-0.1 0, 0.0 0.776 124.5 46.1 -96.8 -35.7 -16.4 -6.7 -2.5 88 13 B P T 5 0 0 2 0, 0.0 -10,-0.1 0, 0.0 -8,-0.1 0.856 360.0 360.0 -74.9 -37.6 -13.2 -6.6 -0.5 89 14 B D < 0 0 84 -5,-0.5 -12,-0.1 -12,-0.2 -6,-0.0 -0.547 360.0 360.0-174.9 360.0 -15.0 -7.5 2.7