==== 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 1IK8 . COMPND 2 MOLECULE: LONG NEUROTOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR N.NICCOLAI,A.CIUTTI,O.SPIGA . 74 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4443.0 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 . 5 6.8 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 . 1 1.4 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 . 4 5.4 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 . 1 1.4 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 . 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 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,-0.2 0.000 360.0 360.0 360.0 101.2 1.8 14.0 -0.4 2 2 A V + 0 0 4 1,-0.6 14,-0.1 11,-0.3 21,-0.1 -0.530 360.0 59.6-177.0-103.3 4.2 11.1 -0.7 3 3 A a - 0 0 0 12,-0.2 -1,-0.6 -2,-0.2 61,-0.3 0.137 56.2-168.6 -53.1 136.1 3.2 7.5 -1.8 4 4 A H + 0 0 59 11,-0.1 10,-0.2 -3,-0.1 -1,-0.1 -0.479 60.2 52.6-124.6 53.5 1.7 7.7 -5.3 5 5 A T S S- 0 0 18 1,-0.5 8,-0.9 8,-0.4 7,-0.2 0.032 98.0 -1.8-144.4-112.5 0.2 4.3 -5.8 6 6 A T + 0 0 5 60,-2.6 -1,-0.5 61,-0.2 9,-0.4 0.329 53.8 139.8 -72.1-148.0 -2.2 2.1 -3.8 7 7 A A S S+ 0 0 4 2,-0.4 36,-0.3 19,-0.1 9,-0.2 0.796 86.4 0.5 104.2 76.1 -3.7 3.1 -0.5 8 8 A T S S- 0 0 103 33,-0.6 3,-0.4 1,-0.2 33,-0.1 0.953 134.7 -33.3 81.8 58.6 -7.3 2.1 -0.2 9 9 A S S S- 0 0 74 31,-0.2 -2,-0.4 1,-0.2 -1,-0.2 -0.734 116.6 -28.2 102.0-150.6 -7.8 0.4 -3.6 10 10 A P S S+ 0 0 65 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.718 82.5 179.1 -75.0 -22.6 -6.1 1.5 -6.9 11 11 A I - 0 0 27 -3,-0.4 -5,-0.1 1,-0.2 -4,-0.1 -0.112 30.8-120.2 52.9-152.7 -5.8 5.0 -5.6 12 12 A S - 0 0 110 -6,-0.3 -1,-0.2 -7,-0.2 -6,-0.1 0.110 67.4 -58.7-177.6 39.8 -4.1 7.5 -7.9 13 13 A A S S+ 0 0 32 -8,-0.9 -8,-0.4 -7,-0.2 -11,-0.3 -0.335 86.0 145.8 99.7 -35.2 -1.1 8.9 -6.2 14 14 A V - 0 0 85 1,-0.2 -12,-0.2 -10,-0.2 -10,-0.1 0.227 50.8-140.4 3.8 -78.3 -3.3 10.3 -3.3 15 15 A T - 0 0 14 -9,-0.4 -12,-0.2 -14,-0.2 6,-0.2 0.660 36.2 -98.8 107.0 21.3 -0.5 9.6 -0.8 16 16 A b S S- 0 0 19 -10,-0.3 28,-0.2 -9,-0.2 29,-0.1 -0.243 72.5 -30.1 65.8-146.8 -2.8 8.3 1.9 17 17 A P S S- 0 0 49 0, 0.0 3,-0.1 0, 0.0 28,-0.1 0.347 84.6 -67.8 -79.9-144.7 -3.7 10.8 4.7 18 18 A P S > S+ 0 0 84 0, 0.0 3,-0.6 0, 0.0 28,-0.1 0.774 70.2 127.1 -75.1-113.8 -1.7 13.8 6.1 19 19 A G T 3 S- 0 0 24 1,-0.2 4,-0.1 26,-0.1 -3,-0.0 0.123 85.4-105.1 77.0 -23.1 1.5 13.0 8.0 20 20 A E T 3 S- 0 0 142 -3,-0.1 -1,-0.2 2,-0.1 -18,-0.1 0.989 90.2 -4.4 65.9 62.8 3.2 15.4 5.6 21 21 A N S < S+ 0 0 68 -3,-0.6 -19,-0.2 1,-0.3 -6,-0.0 0.189 98.6 76.4 98.8 146.2 5.0 12.8 3.5 22 22 A L - 0 0 30 -21,-0.1 2,-0.3 1,-0.1 -1,-0.3 0.175 48.8-148.4 93.9 155.2 5.2 8.9 4.0 23 23 A a - 0 0 1 37,-0.3 37,-0.8 24,-0.1 2,-0.4 -0.873 19.1-127.1-160.5 106.5 2.6 6.2 3.3 24 24 A Y - 0 0 13 -2,-0.3 20,-1.8 35,-0.2 19,-1.3 -0.419 28.0-156.1 -60.6 112.5 2.4 3.1 5.4 25 25 A R + 0 0 37 -2,-0.4 33,-0.9 17,-0.3 2,-0.3 -0.828 24.7 154.1 -97.7 126.9 2.5 0.2 2.9 26 26 A K B +A 57 0A 42 -2,-0.5 15,-3.5 31,-0.2 16,-2.1 -0.987 35.1 29.4-149.8 152.4 1.0 -3.1 4.0 27 27 A M E +B 40 0B 26 29,-3.4 14,-0.3 -2,-0.3 13,-0.3 -0.002 34.9 149.9 84.3 166.9 -0.5 -6.1 2.3 28 28 A W E S+B 39 0B 87 11,-0.8 11,-0.5 12,-0.2 2,-0.4 -0.092 73.9 56.4 161.8 -42.1 0.2 -7.6 -1.1 29 29 A c S > S- 0 0 15 1,-0.3 4,-0.5 8,-0.1 11,-0.1 -0.543 82.2-145.8-113.0 62.5 -0.5 -11.3 -0.7 30 30 A D T 4 - 0 0 15 -2,-0.4 -1,-0.3 9,-0.3 25,-0.1 0.349 54.8 -81.9 12.0 -79.5 -4.1 -11.1 0.5 31 31 A A T 4 S+ 0 0 65 -3,-0.1 -1,-0.2 24,-0.1 -2,-0.0 0.230 124.5 68.1 174.2 -0.9 -3.5 -14.1 2.7 32 32 A F T 4 S- 0 0 125 3,-0.1 -2,-0.1 0, 0.0 -3,-0.0 0.376 74.7-154.7-112.7 -2.0 -3.9 -17.0 0.3 33 33 A c < + 0 0 89 -4,-0.5 3,-0.1 1,-0.2 -3,-0.1 0.788 40.4 151.2 25.5 46.4 -0.8 -16.3 -1.7 34 34 A S - 0 0 75 1,-0.4 -1,-0.2 0, 0.0 2,-0.1 -0.003 65.2 -85.4 -91.8 27.7 -2.8 -18.1 -4.4 35 35 A S S S+ 0 0 94 1,-0.2 -1,-0.4 -6,-0.0 -3,-0.1 -0.429 98.6 62.4 98.6-175.4 -1.0 -16.1 -7.0 36 36 A R - 0 0 154 -2,-0.1 -1,-0.2 1,-0.1 34,-0.1 -0.328 63.3-150.7 59.7-135.0 -1.7 -12.7 -8.5 37 37 A G + 0 0 7 -3,-0.1 34,-0.2 31,-0.0 -1,-0.1 0.450 44.7 130.7 127.0 89.0 -1.6 -10.0 -5.9 38 38 A K + 0 0 63 32,-0.1 2,-0.5 30,-0.1 -9,-0.1 0.110 52.0 91.8-146.3 16.8 -3.7 -6.8 -6.2 39 39 A V E +B 28 0B 52 -11,-0.5 -11,-0.8 0, 0.0 -9,-0.3 -0.716 53.7 139.3-119.4 77.9 -5.1 -6.7 -2.7 40 40 A V E -B 27 0B 23 -2,-0.5 -13,-0.3 -13,-0.3 -31,-0.2 -0.270 45.5-145.9-104.5-167.7 -2.8 -4.5 -0.7 41 41 A E + 0 0 81 -15,-3.5 -33,-0.6 -14,-0.3 -14,-0.2 0.575 42.9 140.1-129.7 -41.2 -3.2 -1.8 1.9 42 42 A L + 0 0 0 -16,-2.1 -17,-0.3 1,-0.2 -26,-0.1 0.303 33.3 120.2 -14.2 87.6 -0.4 0.6 1.5 43 43 A G - 0 0 2 -19,-1.3 -1,-0.2 -36,-0.3 -18,-0.2 0.233 67.1-123.2-144.1 8.4 -2.7 3.6 2.1 44 44 A b - 0 0 9 -20,-1.8 -28,-0.1 -28,-0.2 -21,-0.1 0.371 18.7-159.9 44.1 149.1 -1.2 5.4 5.1 45 45 A A - 0 0 56 -29,-0.1 2,-0.4 -28,-0.1 -1,-0.1 0.062 67.3 -48.9-151.8 39.5 -2.9 6.1 8.2 46 46 A A S S- 0 0 45 -24,-0.2 0, 0.0 -28,-0.1 0, 0.0 -0.873 119.4 -12.2 131.6 -98.4 -1.0 8.8 9.9 47 47 A T S S- 0 0 95 -2,-0.4 -24,-0.1 -3,-0.1 -28,-0.1 -0.302 99.4 -90.3-135.1 48.7 2.7 8.3 10.1 48 48 A d - 0 0 12 1,-0.2 -25,-0.1 -26,-0.1 -23,-0.0 0.902 38.9-158.0 38.4 88.2 3.1 4.7 9.2 49 49 A P - 0 0 80 0, 0.0 2,-1.9 0, 0.0 -1,-0.2 0.340 32.8-123.5 -75.0 8.0 2.8 3.1 12.7 50 50 A S - 0 0 73 8,-0.1 2,-0.3 2,-0.0 8,-0.3 -0.311 37.5-162.0 81.3 -53.5 4.7 0.2 11.2 51 51 A K - 0 0 42 -2,-1.9 6,-0.1 6,-0.1 -25,-0.0 -0.605 36.2 -44.5 79.1-133.6 1.8 -2.1 12.2 52 52 A K - 0 0 152 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.702 45.6-111.9-126.9 178.4 2.7 -5.8 12.3 53 53 A P + 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.988 66.8 120.8 -75.0 -72.4 4.6 -8.3 10.1 54 54 A Y S S- 0 0 85 3,-0.0 3,-0.1 -27,-0.0 -23,-0.1 0.242 83.5 -13.3 33.3-167.0 2.0 -10.7 8.9 55 55 A E S S- 0 0 61 -25,-0.1 2,-0.3 1,-0.1 -24,-0.1 0.690 124.9 -26.6 -19.1-112.3 1.5 -11.0 5.1 56 56 A E S S+ 0 0 85 -26,-0.1 -29,-3.4 2,-0.0 2,-0.3 -0.865 70.7 154.0-117.8 151.6 3.5 -8.1 3.6 57 57 A V B +A 26 0A 39 -2,-0.3 2,-0.3 -31,-0.3 -31,-0.2 -0.904 2.2 148.2-158.2-178.3 4.4 -4.7 5.1 58 58 A T - 0 0 68 -33,-0.9 2,-0.2 -8,-0.3 -8,-0.1 -0.964 31.6-122.2 170.7-158.9 6.9 -1.9 5.0 59 59 A d + 0 0 61 -2,-0.3 -35,-0.2 -35,-0.2 2,-0.1 -0.574 30.0 161.4 178.8 111.7 7.2 1.9 5.4 60 60 A e + 0 0 34 -37,-0.8 -37,-0.3 -2,-0.2 5,-0.1 -0.327 15.8 175.3-118.2-159.7 8.5 4.4 2.9 61 61 A S + 0 0 36 3,-0.5 4,-0.1 -39,-0.2 -37,-0.0 0.336 47.4 107.5 153.0 47.6 8.3 8.2 2.5 62 62 A T S S- 0 0 115 2,-0.5 -60,-0.1 -41,-0.0 -41,-0.0 -0.118 110.4 -60.1-133.1 34.6 10.4 9.3 -0.4 63 63 A D S S- 0 0 95 -62,-0.1 2,-0.3 -48,-0.0 -61,-0.2 -0.136 115.5 -15.6 112.9 -33.8 7.7 10.2 -2.9 64 64 A K + 0 0 65 -61,-0.3 -2,-0.5 -63,-0.1 -3,-0.5 -0.954 46.3 165.0 177.8 173.2 6.2 6.7 -3.0 65 65 A e + 0 0 51 -2,-0.3 -40,-0.1 -5,-0.1 -5,-0.1 0.246 64.5 79.3 158.3 48.5 6.8 3.1 -2.1 66 66 A N + 0 0 0 -7,-0.1 -60,-2.6 -24,-0.1 -40,-0.1 -0.187 54.2 138.9-164.5 52.6 3.5 1.2 -2.2 67 67 A P - 0 0 55 0, 0.0 -61,-0.2 0, 0.0 -60,-0.1 0.382 34.9-147.3 -76.8-142.0 2.7 0.5 -5.9 68 68 A H - 0 0 9 -62,-0.1 -30,-0.1 -63,-0.1 -31,-0.0 -0.481 3.3-138.3 163.8 122.6 1.3 -2.8 -7.2 69 69 A P S S+ 0 0 79 0, 0.0 2,-1.1 0, 0.0 -32,-0.0 0.153 80.4 28.7 -75.0-163.3 1.6 -4.8 -10.4 70 70 A K S S+ 0 0 123 1,-0.1 -32,-0.1 -34,-0.1 -2,-0.0 -0.266 79.0 148.7 50.8 -91.0 -1.1 -6.5 -12.4 71 71 A Q - 0 0 66 -2,-1.1 -1,-0.1 -34,-0.2 -34,-0.0 -0.230 53.1 -78.5 64.1-155.3 -3.9 -4.1 -11.3 72 72 A R - 0 0 177 2,-0.0 2,-1.9 -34,-0.0 -1,-0.1 -0.927 16.6-142.1-151.7 121.7 -6.8 -3.4 -13.6 73 73 A P 0 0 146 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 -0.150 360.0 360.0 -75.0 43.9 -6.9 -1.1 -16.6 74 74 A G 0 0 107 -2,-1.9 -3,-0.0 0, 0.0 -2,-0.0 0.008 360.0 360.0 159.1 360.0 -10.4 -0.2 -15.6