==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 20-JUL-96 1TXB . COMPND 2 MOLECULE: TOXIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: OPHIOPHAGUS HANNAH; . AUTHOR S.-S.PENG,T.K.S.KUMAR,G.JAYARAMAN,C.-C.CHANG,C.YU . 73 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5443.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 18 24.7 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 . 8 11.0 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 1.4 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-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 . 3 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 2.7 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 . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 T 0 0 29 0, 0.0 17,-0.5 0, 0.0 13,-0.2 0.000 360.0 360.0 360.0 165.5 9.7 4.2 -7.7 2 2 A K - 0 0 3 11,-2.0 19,-0.1 9,-0.1 40,-0.1 -0.414 360.0 -90.8-133.6-144.1 7.5 1.9 -5.7 3 3 A a - 0 0 7 38,-0.3 59,-0.1 9,-0.3 3,-0.1 0.552 46.5-168.9-117.8 -15.8 3.6 1.2 -5.7 4 4 A Y - 0 0 59 9,-0.3 -1,-0.1 37,-0.3 37,-0.1 -0.100 23.8-124.2 49.0-154.1 2.3 3.7 -3.1 5 5 A V S S+ 0 0 12 1,-0.2 33,-0.2 5,-0.2 -1,-0.2 0.091 77.2 87.4-165.2 12.2 -1.3 3.3 -2.1 6 6 A T > - 0 0 21 5,-0.3 3,-0.5 4,-0.2 4,-0.2 -0.987 64.4-144.7-124.1 140.1 -2.9 6.7 -2.8 7 7 A P T 3 + 0 0 75 0, 0.0 4,-0.1 0, 0.0 -3,-0.0 0.007 62.8 125.5 -82.1 20.7 -4.4 7.8 -6.1 8 8 A D T 3 S- 0 0 155 2,-0.2 3,-0.1 3,-0.1 0, 0.0 0.878 100.6 -28.7 -49.0 -37.2 -3.1 11.3 -5.4 9 9 A A S < S- 0 0 77 1,-0.6 2,-0.2 -3,-0.5 3,-0.1 0.378 121.6 -21.7-140.8 -67.8 -1.4 11.1 -8.8 10 10 A T - 0 0 73 -4,-0.2 -1,-0.6 1,-0.2 -4,-0.2 -0.724 60.0-102.4-137.3-173.3 -0.5 7.6 -9.8 11 11 A S S S+ 0 0 64 -2,-0.2 2,-0.4 1,-0.1 -5,-0.3 0.933 103.9 59.6 -76.9 -66.7 0.1 4.2 -8.4 12 12 A Q S S+ 0 0 76 -8,-0.1 2,-0.3 -3,-0.1 -9,-0.3 -0.537 71.1 145.4 -74.1 123.3 3.9 4.1 -8.5 13 13 A T + 0 0 43 -2,-0.4 -11,-2.0 1,-0.2 -9,-0.3 -0.836 31.3 62.0-144.3 177.2 5.4 6.9 -6.5 14 14 A b - 0 0 43 -2,-0.3 -1,-0.2 -13,-0.2 3,-0.2 0.988 63.2-162.1 61.6 82.8 8.5 7.7 -4.4 15 15 A P + 0 0 94 0, 0.0 -2,-0.1 0, 0.0 27,-0.0 0.178 66.7 65.9 -72.0-158.8 11.5 7.2 -6.8 16 16 A D S S+ 0 0 178 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.737 78.9 110.9 51.4 24.1 15.1 6.7 -5.6 17 17 A G + 0 0 14 -3,-0.2 -1,-0.1 2,-0.1 -15,-0.1 0.932 29.5 159.4 -91.5 -70.5 13.8 3.4 -4.2 18 18 A Q + 0 0 189 -17,-0.5 -16,-0.1 1,-0.2 -1,-0.1 0.633 65.0 76.4 55.2 14.7 15.3 0.6 -6.4 19 19 A D S S- 0 0 110 1,-0.3 41,-0.6 -18,-0.2 2,-0.2 0.515 94.8 -50.6-119.0-104.4 14.5 -1.6 -3.4 20 20 A I E -A 59 0A 42 39,-0.2 2,-0.5 -3,-0.1 23,-0.4 -0.725 42.9-102.0-137.5-177.7 11.0 -2.9 -2.6 21 21 A a E +A 58 0A 0 37,-1.1 37,-1.6 -2,-0.2 2,-0.4 -0.977 36.1 178.7-113.2 122.7 7.3 -1.8 -2.1 22 22 A Y E +AB 57 41A 46 19,-1.2 19,-2.3 -2,-0.5 2,-0.3 -0.995 10.5 155.4-127.3 124.9 6.1 -1.6 1.5 23 23 A T E +A 56 0A 0 33,-2.4 33,-2.4 -2,-0.4 2,-0.3 -0.966 13.4 155.8-144.3 133.1 2.5 -0.5 2.5 24 24 A K E +A 55 0A 69 -2,-0.3 15,-0.5 31,-0.2 31,-0.2 -0.996 11.8 144.5-152.7 161.5 0.7 -1.4 5.8 25 25 A T - 0 0 22 29,-2.3 13,-0.2 -2,-0.3 28,-0.2 0.121 49.9-107.1-151.9 -90.4 -2.0 -0.4 8.3 26 26 A W S S+ 0 0 165 11,-0.7 12,-0.1 1,-0.3 29,-0.1 -0.120 71.7 112.5 171.9 -55.2 -4.3 -2.6 10.3 27 27 A c - 0 0 1 10,-0.4 -1,-0.3 1,-0.2 -2,-0.1 -0.256 51.0-153.8 -57.0 127.4 -7.8 -2.4 8.8 28 28 A D - 0 0 138 -3,-0.1 -1,-0.2 1,-0.1 25,-0.0 0.938 60.9 -78.1 -65.7 -46.0 -8.8 -5.7 7.3 29 29 A G S S+ 0 0 22 -3,-0.0 4,-0.1 8,-0.0 -1,-0.1 0.448 110.9 88.3 149.6 36.5 -11.3 -4.1 5.0 30 30 A F S S+ 0 0 163 2,-0.1 7,-0.0 7,-0.1 -3,-0.0 0.243 82.0 57.2-133.5 6.0 -14.4 -3.2 6.8 31 31 A c S S+ 0 0 62 6,-0.0 3,-0.1 0, 0.0 6,-0.1 0.723 123.3 7.3-107.4 -38.8 -13.6 0.3 8.2 32 32 A S > + 0 0 41 1,-0.1 3,-3.0 4,-0.1 4,-0.1 -0.145 62.4 157.0-146.2 50.1 -12.7 2.3 5.1 33 33 A S T 3 S+ 0 0 78 1,-0.3 -1,-0.1 2,-0.1 -3,-0.0 0.589 81.5 54.5 -57.6 -3.9 -13.5 0.4 1.9 34 34 A R T 3 S+ 0 0 202 -3,-0.1 -1,-0.3 36,-0.0 35,-0.1 0.356 113.5 35.8-110.0 2.0 -13.7 3.8 0.2 35 35 A G S < S- 0 0 34 -3,-3.0 -2,-0.1 33,-0.1 -3,-0.0 0.453 106.7 -84.3-115.4 -98.4 -10.3 5.2 1.2 36 36 A K - 0 0 118 -4,-0.1 3,-0.1 -30,-0.1 -4,-0.1 0.432 26.3-159.5-147.9 -56.1 -7.2 3.1 1.5 37 37 A R S S+ 0 0 74 1,-0.3 -11,-0.7 -6,-0.1 -10,-0.4 0.450 71.5 88.9 70.6 1.5 -7.0 1.4 4.9 38 38 A I - 0 0 15 -33,-0.2 -1,-0.3 -13,-0.2 2,-0.2 -0.778 67.4-139.9-127.1 160.8 -3.3 1.1 4.1 39 39 A D - 0 0 51 -15,-0.5 2,-0.4 -2,-0.3 -14,-0.1 -0.558 23.4-112.7-115.0 173.0 -0.1 3.4 4.6 40 40 A L + 0 0 60 -17,-0.2 2,-0.3 -2,-0.2 -17,-0.2 -0.961 34.3 163.5-126.9 130.7 2.8 4.0 2.2 41 41 A G B -B 22 0A 12 -19,-2.3 -19,-1.2 -2,-0.4 2,-0.5 -0.905 30.5-140.7-143.1 156.4 6.4 3.0 2.6 42 42 A b S S- 0 0 39 1,-0.4 -21,-0.2 -2,-0.3 -19,-0.1 -0.905 78.1 -39.4-129.2 81.4 9.4 2.8 0.1 43 43 A A S S+ 0 0 22 -2,-0.5 -1,-0.4 -23,-0.4 -21,-0.1 0.827 71.9 148.4 67.9 118.7 11.2 -0.3 1.1 44 44 A A - 0 0 52 -3,-0.1 -1,-0.1 -23,-0.1 13,-0.0 0.305 64.1 -93.4-161.2 18.0 11.6 -1.1 4.7 45 45 A T - 0 0 126 1,-0.1 -23,-0.0 2,-0.0 12,-0.0 0.824 36.1-135.1 60.2 115.1 11.6 -4.9 5.1 46 46 A d - 0 0 25 2,-0.0 2,-0.2 9,-0.0 -1,-0.1 -0.813 17.7-159.5-104.9 101.7 8.1 -6.3 5.8 47 47 A P - 0 0 70 0, 0.0 2,-0.3 0, 0.0 8,-0.0 -0.539 5.6-155.0 -76.2 143.4 8.2 -9.0 8.6 48 48 A K S S+ 0 0 149 -2,-0.2 4,-0.0 1,-0.1 -2,-0.0 -0.572 80.4 40.4-118.5 67.1 5.3 -11.5 8.8 49 49 A V S S+ 0 0 132 -2,-0.3 -1,-0.1 2,-0.0 0, 0.0 0.242 104.8 53.8-170.4 -37.8 5.2 -12.6 12.4 50 50 A K S S+ 0 0 196 2,-0.0 -2,-0.1 0, 0.0 2,-0.0 0.923 99.5 59.4 -81.1 -53.0 5.8 -9.6 14.7 51 51 A P - 0 0 49 0, 0.0 4,-0.1 0, 0.0 -2,-0.0 -0.366 61.1-159.4 -74.1 162.5 3.2 -7.1 13.5 52 52 A G + 0 0 83 2,-0.1 -26,-0.1 -4,-0.0 3,-0.1 0.458 66.6 87.4-114.8 -19.9 -0.5 -8.0 13.6 53 53 A V S S- 0 0 53 -28,-0.2 2,-0.5 1,-0.1 -27,-0.2 -0.112 93.7 -83.8 -67.1 179.7 -1.7 -5.4 11.1 54 54 A D + 0 0 54 -27,-0.0 -29,-2.3 -6,-0.0 2,-0.4 -0.789 47.8 178.0 -96.1 126.4 -1.7 -6.0 7.4 55 55 A I E -A 24 0A 18 -2,-0.5 2,-0.4 -31,-0.2 -31,-0.2 -0.955 8.9-168.8-135.6 114.4 1.6 -5.4 5.6 56 56 A K E +A 23 0A 52 -33,-2.4 -33,-2.4 -2,-0.4 2,-0.3 -0.869 11.0 176.0-102.0 134.1 2.0 -6.0 1.9 57 57 A d E +A 22 0A 48 -2,-0.4 2,-0.3 -35,-0.2 -35,-0.2 -0.981 7.1 173.7-136.5 145.6 5.6 -6.0 0.5 58 58 A e E -A 21 0A 36 -37,-1.6 -37,-1.1 -2,-0.3 2,-0.5 -0.852 25.1-140.3-154.2 115.5 6.8 -6.7 -3.1 59 59 A S E S+A 20 0A 99 -2,-0.3 -39,-0.2 -39,-0.3 2,-0.2 -0.710 71.7 71.3 -76.3 118.7 10.4 -6.3 -4.4 60 60 A T S S- 0 0 82 -41,-0.6 -1,-0.1 -2,-0.5 -42,-0.0 -0.711 94.9 -79.0 177.2-119.0 10.1 -4.9 -7.9 61 61 A D S S- 0 0 76 -2,-0.2 -1,-0.1 -43,-0.1 -42,-0.1 0.390 108.7 -1.8-141.9 -61.0 9.1 -1.3 -9.1 62 62 A N S S- 0 0 59 1,-0.2 -60,-0.1 -59,-0.1 -3,-0.1 0.490 77.4-158.6-124.3 -4.6 5.3 -0.9 -9.0 63 63 A e - 0 0 37 2,-0.1 -1,-0.2 -5,-0.1 -51,-0.1 -0.286 48.1 -41.8 53.6-142.5 3.9 -4.2 -7.9 64 64 A N - 0 0 79 -53,-0.0 2,-2.1 0, 0.0 -61,-0.0 -0.834 51.2-107.4-118.5 158.1 0.3 -4.7 -8.8 65 65 A P S S+ 0 0 68 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.229 76.4 123.4 -78.8 51.3 -2.8 -2.4 -8.8 66 66 A F + 0 0 154 -2,-2.1 2,-1.8 1,-0.2 -61,-0.0 0.980 56.1 64.0 -73.9 -59.5 -4.3 -4.3 -5.8 67 67 A P S S+ 0 0 46 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.465 74.2 153.4 -75.7 89.2 -4.8 -1.4 -3.3 68 68 A T - 0 0 52 -2,-1.8 4,-0.1 3,-0.1 -33,-0.1 -0.380 37.2-154.4-104.3-172.4 -7.3 0.6 -5.2 69 69 A W S S+ 0 0 102 -2,-0.1 -1,-0.1 -35,-0.1 3,-0.1 0.600 85.3 9.2-134.1 -37.7 -10.0 3.0 -4.0 70 70 A K S S- 0 0 128 3,-0.5 2,-0.2 1,-0.0 -2,-0.0 0.675 129.5 -21.2-118.3 -33.8 -12.8 3.2 -6.5 71 71 A R S S- 0 0 162 2,-0.7 -3,-0.1 0, 0.0 -2,-0.0 -0.415 74.4 -86.9-148.3-139.4 -12.2 0.5 -9.0 72 72 A K 0 0 165 -2,-0.2 0, 0.0 -4,-0.1 0, 0.0 0.221 360.0 360.0-131.4 2.4 -9.2 -1.6 -10.2 73 73 A H 0 0 193 0, 0.0 -2,-0.7 0, 0.0 -3,-0.5 -0.542 360.0 360.0 -51.6 360.0 -7.8 0.7 -12.9