==== 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 03-MAY-01 1IKC . COMPND 2 MOLECULE: LONG NEUROTOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR N.NICCOLAI,O.SPIGA,A.CIUTTI . 74 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4468.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 20 27.0 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 . 7 9.5 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 . 0 0.0 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 . 1 1.4 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 . 5 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 . 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 . 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 145 0, 0.0 2,-0.2 0, 0.0 14,-0.1 0.000 360.0 360.0 360.0 93.8 3.6 13.5 -4.1 2 2 A V + 0 0 4 1,-0.5 14,-0.1 11,-0.3 21,-0.1 -0.503 360.0 56.0-168.7-101.2 4.0 10.0 -5.7 3 3 A a - 0 0 0 12,-0.2 -1,-0.5 -2,-0.2 61,-0.3 -0.106 54.9-167.3 -59.3 139.9 1.8 7.0 -5.0 4 4 A H + 0 0 59 59,-0.1 10,-0.2 11,-0.1 -1,-0.1 -0.554 60.6 54.6-128.7 56.4 -1.8 7.8 -5.7 5 5 A T S S- 0 0 15 1,-0.6 8,-0.9 8,-0.3 7,-0.2 -0.032 97.6 -0.7-143.2-108.8 -3.6 4.9 -4.1 6 6 A T + 0 0 4 60,-2.2 -1,-0.6 61,-0.2 9,-0.3 0.364 53.4 145.4 -88.1-169.3 -3.7 3.3 -0.7 7 7 A A S S- 0 0 4 2,-0.3 36,-0.3 4,-0.1 35,-0.2 0.783 85.2 -8.1 127.8 67.9 -1.5 4.6 2.2 8 8 A T S S- 0 0 102 33,-0.9 3,-0.3 1,-0.2 33,-0.1 0.994 135.7 -23.6 82.3 62.4 -3.3 4.3 5.6 9 9 A S S S- 0 0 76 31,-0.3 -2,-0.3 1,-0.2 -1,-0.2 -0.692 117.6 -35.4 106.7-149.7 -6.8 3.2 4.4 10 10 A P S S+ 0 0 65 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.755 82.4 177.9 -74.5 -24.9 -8.5 3.9 0.9 11 11 A I - 0 0 27 -3,-0.3 -5,-0.1 1,-0.2 -4,-0.1 -0.185 32.6-118.0 58.5-153.9 -6.6 7.3 0.9 12 12 A S - 0 0 109 -6,-0.3 -1,-0.2 -7,-0.2 -6,-0.1 0.078 68.0 -56.8-174.9 36.2 -7.1 9.3 -2.3 13 13 A A S S+ 0 0 31 -8,-0.9 -11,-0.3 -3,-0.3 -8,-0.3 -0.248 84.5 148.9 105.4 -32.9 -3.8 9.8 -4.0 14 14 A V - 0 0 93 1,-0.2 -12,-0.1 -10,-0.2 -10,-0.1 0.139 48.4-141.3 10.3 -77.8 -2.3 11.4 -0.8 15 15 A T - 0 0 11 -9,-0.3 -12,-0.2 -14,-0.1 6,-0.2 0.502 35.9 -95.2 107.2 32.2 1.1 10.0 -1.7 16 16 A b S S- 0 0 16 -10,-0.2 28,-0.2 -9,-0.2 29,-0.1 -0.170 71.2 -36.9 63.8-157.4 2.2 9.1 1.8 17 17 A P S S- 0 0 55 0, 0.0 3,-0.2 0, 0.0 28,-0.0 0.393 85.4 -67.2 -76.4-148.4 4.3 11.6 3.8 18 18 A P S > S+ 0 0 90 0, 0.0 3,-0.5 0, 0.0 28,-0.1 0.791 71.0 129.6 -72.6-108.0 7.1 13.8 2.2 19 19 A G T 3 S- 0 0 22 1,-0.2 4,-0.1 26,-0.1 -3,-0.0 0.085 84.9-107.3 69.1 -20.1 10.2 12.0 0.9 20 20 A E T 3 S- 0 0 143 -3,-0.2 -1,-0.2 2,-0.1 2,-0.1 0.993 90.0 -2.4 64.1 63.6 9.5 14.1 -2.3 21 21 A N S < S+ 0 0 67 -3,-0.5 -19,-0.2 1,-0.3 41,-0.0 0.021 96.9 82.7 101.0 153.7 8.2 11.2 -4.4 22 22 A L - 0 0 25 -21,-0.1 2,-0.3 1,-0.1 -1,-0.3 0.408 48.6-142.8 96.7 151.5 8.0 7.5 -3.6 23 23 A a B -A 60 0A 1 37,-0.6 37,-0.8 24,-0.1 -1,-0.1 -0.852 13.5-136.0-148.9 99.9 5.6 5.3 -1.7 24 24 A Y - 0 0 13 -2,-0.3 20,-1.9 35,-0.2 19,-0.6 -0.344 27.1-160.5 -56.1 120.3 6.5 2.4 0.5 25 25 A R + 0 0 34 33,-0.3 33,-1.1 17,-0.3 2,-0.3 -0.957 22.8 152.4-105.7 126.7 4.0 -0.3 -0.5 26 26 A K B +B 57 0B 40 -2,-0.6 15,-2.9 31,-0.3 16,-2.3 -0.957 35.8 31.2-147.5 156.7 3.4 -3.0 2.0 27 27 A M E +C 40 0C 27 29,-3.6 14,-0.3 -2,-0.3 13,-0.2 0.136 35.0 148.7 78.8 164.5 0.6 -5.4 2.8 28 28 A W E S+C 39 0C 81 11,-0.8 2,-0.7 12,-0.2 11,-0.6 -0.208 75.0 54.1 167.2 -40.5 -2.2 -6.9 0.6 29 29 A c S S- 0 0 17 1,-0.2 4,-0.2 8,-0.1 11,-0.1 -0.704 83.4-145.2-116.6 60.5 -3.0 -10.3 2.1 30 30 A D - 0 0 13 -2,-0.7 -1,-0.2 9,-0.3 25,-0.2 0.518 55.7 -79.5 17.9 -80.7 -3.7 -9.2 5.7 31 31 A A S S+ 0 0 69 -3,-0.1 -1,-0.2 24,-0.1 -2,-0.0 0.205 126.1 66.6-177.9 3.3 -2.2 -12.4 7.0 32 32 A F S S- 0 0 126 3,-0.1 -2,-0.1 0, 0.0 -3,-0.0 0.486 74.8-154.5-109.5 -14.4 -5.0 -14.9 6.5 33 33 A c + 0 0 89 -4,-0.2 3,-0.1 1,-0.2 -4,-0.1 0.806 40.2 151.8 35.8 40.7 -5.0 -14.9 2.7 34 34 A S - 0 0 77 1,-0.4 -1,-0.2 0, 0.0 2,-0.2 0.059 65.4 -86.2 -89.8 29.4 -8.6 -16.0 3.2 35 35 A S S S+ 0 0 94 1,-0.2 -1,-0.4 0, 0.0 -3,-0.1 -0.433 99.5 63.3 93.1-170.4 -9.4 -14.4 -0.2 36 36 A R - 0 0 154 -2,-0.2 -1,-0.2 1,-0.1 34,-0.1 -0.338 62.9-152.8 59.8-131.7 -10.3 -10.7 -0.9 37 37 A G + 0 0 6 -3,-0.1 34,-0.2 31,-0.0 -1,-0.1 0.424 43.9 130.8 121.4 85.8 -7.5 -8.3 -0.1 38 38 A K + 0 0 60 32,-0.1 2,-0.7 30,-0.1 -9,-0.1 0.082 51.5 92.7-139.3 18.6 -8.2 -4.7 0.8 39 39 A V E +C 28 0C 55 -11,-0.6 -11,-0.8 0, 0.0 -9,-0.3 -0.826 54.1 143.2-119.8 78.0 -6.1 -4.4 4.0 40 40 A V E -C 27 0C 23 -2,-0.7 -13,-0.3 -13,-0.2 -31,-0.3 -0.447 43.0-151.4-104.6-174.6 -2.8 -3.1 2.7 41 41 A E + 0 0 81 -15,-2.9 -33,-0.9 -14,-0.3 -14,-0.2 0.632 39.3 142.6-126.7 -51.8 -0.3 -0.6 4.2 42 42 A L + 0 0 0 -16,-2.3 -17,-0.3 1,-0.2 -37,-0.1 0.348 32.4 129.4 0.7 75.0 1.4 1.0 1.1 43 43 A G - 0 0 2 -19,-0.6 -1,-0.2 -36,-0.3 -18,-0.2 0.258 60.0-132.1-121.2 -27.4 1.4 4.2 3.1 44 44 A b - 0 0 7 -20,-1.9 -28,-0.1 -28,-0.2 -21,-0.1 0.421 16.6-162.3 46.2 163.9 4.9 5.4 2.8 45 45 A A - 0 0 60 -29,-0.1 2,-0.4 -28,-0.0 -1,-0.1 0.007 67.8 -45.2-164.2 39.8 6.6 6.5 6.0 46 46 A A S S- 0 0 44 -24,-0.2 -22,-0.0 -28,-0.1 -26,-0.0 -0.922 121.7 -12.5 131.1 -93.9 9.7 8.6 4.8 47 47 A T S S- 0 0 100 -2,-0.4 -24,-0.1 -24,-0.1 -25,-0.1 -0.401 100.0 -90.3-136.1 39.7 11.7 7.0 1.9 48 48 A d - 0 0 11 1,-0.2 -25,-0.1 -26,-0.1 -2,-0.0 0.889 37.4-155.7 40.2 84.7 10.3 3.5 1.8 49 49 A P - 0 0 83 0, 0.0 2,-1.8 0, 0.0 -1,-0.2 0.293 33.0-121.7 -69.2 7.2 12.8 1.9 4.2 50 50 A S - 0 0 75 8,-0.2 2,-0.3 2,-0.0 8,-0.3 -0.399 39.3-162.3 82.5 -43.4 12.0 -1.4 2.4 51 51 A K - 0 0 44 -2,-1.8 6,-0.1 6,-0.1 -25,-0.0 -0.624 37.1 -42.9 67.2-134.0 10.8 -2.9 5.7 52 52 A K - 0 0 152 -2,-0.3 -2,-0.0 1,-0.1 0, 0.0 -0.699 45.5-112.9-122.1 173.5 10.6 -6.7 5.7 53 53 A P + 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.992 67.7 122.9 -71.5 -69.0 9.4 -9.5 3.3 54 54 A Y S S- 0 0 91 1,-0.1 3,-0.1 3,-0.0 -23,-0.1 0.121 83.6 -16.7 37.2-158.8 6.4 -10.9 5.4 55 55 A E S S- 0 0 58 -25,-0.2 2,-0.4 1,-0.2 -25,-0.1 0.860 124.6 -25.4 -28.1-101.9 3.0 -10.9 3.5 56 56 A E S S+ 0 0 83 -26,-0.1 -29,-3.6 2,-0.0 2,-0.3 -0.974 71.0 153.0-129.8 151.5 3.4 -8.5 0.6 57 57 A V B +B 26 0B 44 -2,-0.4 2,-0.3 -31,-0.3 -31,-0.3 -0.857 2.7 150.5-163.1 175.3 5.7 -5.5 0.2 58 58 A T - 0 0 66 -33,-1.1 -33,-0.3 -8,-0.3 2,-0.2 -0.952 31.5-123.9 177.3-157.9 7.5 -3.5 -2.5 59 59 A d + 0 0 62 -2,-0.3 2,-0.2 -35,-0.2 -35,-0.2 -0.685 30.5 162.1-180.0 108.7 8.9 0.0 -3.2 60 60 A e B +A 23 0A 32 -37,-0.8 -37,-0.6 -2,-0.2 5,-0.1 -0.447 15.5 176.0-113.5-161.4 7.9 2.2 -6.1 61 61 A S + 0 0 40 3,-0.4 4,-0.1 -39,-0.2 -37,-0.0 0.110 47.8 107.8 159.3 50.9 8.3 6.0 -6.8 62 62 A T S S- 0 0 114 2,-0.4 -60,-0.1 -39,-0.1 -41,-0.0 -0.027 111.0 -60.2-138.5 32.8 7.1 6.7 -10.3 63 63 A D S S- 0 0 96 -62,-0.1 2,-0.2 -48,-0.0 -61,-0.2 -0.003 114.7 -22.0 107.6 -29.5 3.8 8.5 -9.7 64 64 A K + 0 0 67 -61,-0.3 -2,-0.4 -63,-0.1 -3,-0.4 -0.860 45.4 168.7 173.5 168.5 2.3 5.5 -7.8 65 65 A e + 0 0 44 -2,-0.2 -5,-0.1 -5,-0.1 -62,-0.1 0.102 62.5 86.7 164.6 53.8 2.5 1.7 -7.2 66 66 A N + 0 0 0 -7,-0.1 -60,-2.2 -41,-0.1 -40,-0.1 -0.093 53.2 146.0-155.1 51.0 0.4 0.9 -4.3 67 67 A P - 0 0 59 0, 0.0 -61,-0.2 0, 0.0 -62,-0.1 0.447 30.9-151.4 -70.6-158.4 -3.1 0.3 -5.6 68 68 A H - 0 0 10 -62,-0.1 -30,-0.1 -63,-0.1 -31,-0.0 -0.464 4.2-144.6 177.0 117.5 -5.7 -2.1 -4.4 69 69 A P S S+ 0 0 81 0, 0.0 2,-0.9 0, 0.0 -32,-0.0 0.029 78.9 28.7 -71.9-166.3 -8.6 -3.8 -6.2 70 70 A K S S+ 0 0 124 1,-0.1 -32,-0.1 -34,-0.1 -2,-0.0 -0.365 79.1 149.1 53.8 -87.0 -12.0 -4.6 -4.7 71 71 A Q - 0 0 68 -2,-0.9 -1,-0.1 -34,-0.2 -34,-0.0 -0.262 53.8 -78.0 62.9-158.3 -12.1 -1.7 -2.2 72 72 A R - 0 0 173 -34,-0.0 2,-1.8 2,-0.0 -1,-0.1 -0.934 17.1-142.1-145.3 123.3 -15.4 -0.1 -1.3 73 73 A P 0 0 147 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 -0.172 360.0 360.0 -74.9 44.7 -17.5 2.4 -3.3 74 74 A G 0 0 109 -2,-1.8 -3,-0.0 0, 0.0 -2,-0.0 0.034 360.0 360.0 155.4 360.0 -18.3 4.1 0.0