==== 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 1TXA . 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) . 5249.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 22 30.1 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 15.1 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 . 2 2.7 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 . 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 . 0 0 0 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 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 58 0, 0.0 2,-0.2 0, 0.0 12,-0.1 0.000 360.0 360.0 360.0 177.0 10.6 4.0 -9.0 2 2 A K - 0 0 6 1,-0.3 60,-0.3 60,-0.1 19,-0.1 -0.647 360.0 -99.6-152.3-154.7 8.2 2.2 -7.0 3 3 A a + 0 0 5 58,-0.5 10,-1.8 9,-0.3 -1,-0.3 0.262 30.4 165.2-108.0-119.7 4.5 2.1 -6.0 4 4 A Y - 0 0 76 8,-0.2 7,-0.1 58,-0.1 60,-0.1 -0.797 41.2-113.3 123.8-161.7 2.6 3.4 -3.0 5 5 A V + 0 0 17 -2,-0.2 3,-0.2 33,-0.1 34,-0.1 0.512 60.7 133.1-119.7 -59.6 -1.2 3.9 -2.8 6 6 A T > - 0 0 70 32,-0.2 3,-0.7 1,-0.2 2,-0.6 0.463 50.5-149.3 -30.2 105.9 -2.0 7.6 -2.5 7 7 A P T 3 + 0 0 46 0, 0.0 -1,-0.2 0, 0.0 3,-0.2 -0.694 66.4 89.7 -81.9 119.8 -4.6 7.6 -5.1 8 8 A D T 3 S+ 0 0 159 1,-2.1 2,-0.2 -2,-0.6 3,-0.1 0.010 99.9 3.9-162.7 -53.1 -4.4 11.0 -6.6 9 9 A A S < S- 0 0 78 -3,-0.7 -1,-2.1 1,-0.5 2,-0.1 -0.251 113.4 -59.6-115.1-159.1 -2.1 10.8 -9.2 10 10 A T - 0 0 97 -2,-0.2 -1,-0.5 -3,-0.2 2,-0.2 -0.377 53.1-127.8 -83.7-178.4 -0.6 7.5 -10.1 11 11 A S + 0 0 17 53,-0.2 2,-0.3 -2,-0.1 -5,-0.0 -0.557 64.7 110.6-142.5 65.8 1.3 6.0 -7.4 12 12 A Q + 0 0 85 -2,-0.2 2,-0.3 -11,-0.0 -9,-0.3 -0.760 44.2 112.9-145.5 94.7 4.7 5.1 -8.4 13 13 A T + 0 0 61 -10,-1.8 -10,-0.1 -2,-0.3 -2,-0.0 -0.835 24.5 84.7-151.1-177.2 7.4 7.1 -6.8 14 14 A b - 0 0 40 -2,-0.3 3,-0.2 -12,-0.1 -1,-0.1 0.940 48.5-175.7 65.6 84.6 10.2 7.0 -4.4 15 15 A P + 0 0 87 0, 0.0 4,-0.3 0, 0.0 -2,-0.0 0.990 44.5 113.2 -64.3 -63.9 12.8 5.8 -6.8 16 16 A D S S+ 0 0 138 1,-0.1 -2,-0.0 2,-0.1 -14,-0.0 0.064 73.6 12.2 24.8 -77.8 15.7 5.5 -4.5 17 17 A G - 0 0 20 -3,-0.2 -1,-0.1 3,-0.1 -3,-0.0 0.700 61.8-104.1-100.5-123.9 15.9 1.9 -4.7 18 18 A Q S S+ 0 0 176 2,-0.1 -2,-0.1 43,-0.1 43,-0.1 -0.160 78.8 93.8-177.6 -1.0 15.7 -0.9 -5.3 19 19 A D - 0 0 68 -4,-0.3 41,-0.7 1,-0.2 2,-0.3 0.550 65.5 -71.0-133.2-122.7 13.6 -2.0 -2.9 20 20 A I E -A 59 0A 27 39,-0.2 23,-1.7 42,-0.0 2,-0.6 -0.907 27.1-105.7-154.7 166.7 10.1 -2.6 -2.5 21 21 A a E -AB 58 42A 1 37,-2.5 37,-2.4 -2,-0.3 2,-0.4 -0.936 39.4-175.3 -95.6 127.7 6.7 -1.3 -2.3 22 22 A Y E -AB 57 41A 65 19,-1.6 19,-2.3 -2,-0.6 2,-0.4 -0.998 9.6-179.1-127.2 136.4 5.5 -1.7 1.2 23 23 A T E +AB 56 40A 13 33,-2.5 33,-2.4 -2,-0.4 2,-0.4 -1.000 7.5 178.7-125.1 126.5 2.0 -0.9 2.3 24 24 A K E +AB 55 39A 67 15,-2.6 15,-1.6 -2,-0.4 31,-0.3 -0.998 14.0 140.7-128.4 142.8 1.1 -1.3 6.0 25 25 A T - 0 0 4 29,-2.5 3,-0.1 -2,-0.4 28,-0.1 -0.130 48.4 -98.9-142.9-131.5 -2.2 -0.5 7.7 26 26 A W S S+ 0 0 185 1,-0.6 2,-0.3 27,-0.2 28,-0.2 0.344 86.8 17.9-136.3 -87.0 -4.9 -1.2 10.0 27 27 A c - 0 0 29 26,-0.1 -1,-0.6 10,-0.1 2,-0.2 -0.701 50.8-174.7-106.1 158.5 -7.8 -2.8 8.6 28 28 A D + 0 0 106 -2,-0.3 9,-0.1 -3,-0.1 -3,-0.0 -0.689 63.1 20.4-154.5 91.4 -8.3 -4.7 5.5 29 29 A G S S+ 0 0 41 -2,-0.2 -2,-0.0 0, 0.0 0, 0.0 -0.161 119.9 6.2 168.0 -41.7 -11.6 -5.8 4.5 30 30 A F S S+ 0 0 192 2,-0.1 -3,-0.0 4,-0.0 4,-0.0 0.417 107.5 69.7-138.5 -6.0 -14.7 -4.3 5.9 31 31 A c S S- 0 0 59 1,-0.1 -3,-0.0 0, 0.0 0, 0.0 0.906 129.5 -14.7 -91.1 -43.3 -13.8 -1.3 8.0 32 32 A S S >> S+ 0 0 37 4,-0.1 2,-2.6 3,-0.0 3,-2.0 -0.045 84.1 151.2-147.8 35.3 -12.6 1.2 5.5 33 33 A S T 34 + 0 0 53 1,-0.3 4,-0.1 2,-0.1 -5,-0.0 -0.009 66.6 54.1 -76.2 29.5 -12.2 -1.2 2.6 34 34 A R T 34 S+ 0 0 143 -2,-2.6 -1,-0.3 36,-0.1 3,-0.1 0.181 105.1 41.8-151.2 6.9 -12.8 1.4 0.1 35 35 A G T <4 S- 0 0 23 -3,-2.0 2,-0.2 1,-0.5 -2,-0.1 0.552 104.4 -80.2-103.4 -69.9 -10.6 4.2 0.8 36 36 A K < - 0 0 136 -4,-0.9 -1,-0.5 34,-0.1 -4,-0.1 -0.298 29.2-166.5-174.4-149.3 -7.5 3.5 1.6 37 37 A R + 0 0 63 1,-0.2 2,-0.2 -2,-0.2 -10,-0.1 -0.136 52.3 125.8 160.3 -30.3 -5.8 2.4 4.8 38 38 A I + 0 0 39 -13,-0.1 2,-0.3 -12,-0.1 -1,-0.2 -0.539 43.6 171.6-138.1 137.4 -2.6 2.8 4.0 39 39 A D E +B 24 0A 78 -15,-1.6 -15,-2.6 -2,-0.2 2,-0.3 -0.691 28.5 177.9-117.7 151.5 0.7 4.1 4.5 40 40 A L E -B 23 0A 35 -2,-0.3 2,-0.3 -17,-0.3 -17,-0.2 -0.898 3.8-178.8-156.5 163.4 3.3 2.9 2.4 41 41 A G E -B 22 0A 14 -19,-2.3 -19,-1.6 -2,-0.3 2,-0.8 -0.894 43.0 -77.9-160.7-174.9 6.8 3.6 1.9 42 42 A b E S-B 21 0A 50 -2,-0.3 -21,-0.2 1,-0.2 -28,-0.1 -0.948 72.1-115.9-102.6 102.3 9.8 2.8 0.1 43 43 A A + 0 0 11 -23,-1.7 -1,-0.2 -2,-0.8 -26,-0.1 0.456 41.6 178.4 -30.9 178.0 10.6 -0.2 1.6 44 44 A A S S- 0 0 79 -25,-0.1 -1,-0.1 -3,-0.1 -2,-0.0 0.177 72.2 -35.6-177.9 29.4 13.1 -1.6 3.6 45 45 A T - 0 0 113 1,-0.1 -1,-0.1 2,-0.1 -25,-0.0 0.279 43.8-137.3 117.8 125.3 12.1 -5.3 4.4 46 46 A d + 0 0 41 -3,-0.1 11,-0.1 11,-0.1 -1,-0.1 -0.897 36.9 171.8-106.5 104.4 8.7 -7.0 5.0 47 47 A P - 0 0 68 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 0.120 39.3 -97.1 -85.4-145.3 9.4 -9.3 7.9 48 48 A K S S+ 0 0 170 -2,-0.0 2,-0.4 2,-0.0 -2,-0.0 -0.665 76.3 108.7-150.8 63.0 6.9 -11.2 9.8 49 49 A V + 0 0 114 -2,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.928 39.1 138.6-136.4 117.5 5.9 -9.5 12.9 50 50 A K - 0 0 77 -2,-0.4 4,-0.0 1,-0.1 5,-0.0 -0.808 31.1-171.1-158.8 138.9 2.5 -8.2 12.7 51 51 A P S S- 0 0 122 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.831 78.2 -33.6 -77.6 -97.7 -0.3 -8.1 15.0 52 52 A G S S+ 0 0 63 -27,-0.1 2,-0.2 2,-0.1 -26,-0.1 0.540 104.7 101.8-114.0 -18.6 -3.4 -7.0 13.3 53 53 A V S S- 0 0 31 -28,-0.1 2,-0.6 1,-0.1 -27,-0.2 -0.504 73.9-117.5 -75.0 145.1 -2.3 -4.5 10.8 54 54 A D - 0 0 65 -28,-0.2 -29,-2.5 -2,-0.2 2,-0.5 -0.720 35.3-178.9 -87.1 120.8 -2.0 -5.6 7.2 55 55 A I E +A 24 0A 48 -2,-0.6 2,-0.4 -31,-0.3 -31,-0.2 -0.992 5.0 171.9-126.4 129.1 1.5 -5.4 5.9 56 56 A K E +A 23 0A 105 -33,-2.4 -33,-2.5 -2,-0.5 2,-0.3 -0.966 3.3 178.6-130.0 139.6 2.4 -6.3 2.3 57 57 A d E +A 22 0A 39 -2,-0.4 2,-0.3 -35,-0.2 -35,-0.2 -0.986 1.5 177.4-135.9 154.8 5.7 -5.8 0.6 58 58 A e E -A 21 0A 38 -37,-2.4 -37,-2.5 -2,-0.3 -15,-0.1 -0.960 22.0-134.6-157.4 130.1 6.8 -6.7 -2.8 59 59 A S E +A 20 0A 80 -2,-0.3 2,-0.4 -39,-0.2 -39,-0.2 -0.357 68.2 75.4 -77.3 167.6 10.1 -6.1 -4.6 60 60 A T S S- 0 0 102 -41,-0.7 -2,-0.0 -2,-0.1 2,-0.0 -0.933 90.3 -88.7 124.9-139.4 10.1 -4.8 -8.1 61 61 A D S S+ 0 0 75 -2,-0.4 -58,-0.5 -59,-0.1 3,-0.2 0.337 110.6 12.2-129.5 -91.8 9.4 -1.2 -8.7 62 62 A N S S+ 0 0 47 1,-0.3 -58,-0.1 -60,-0.3 -60,-0.1 0.473 76.3 166.5 -84.2 -8.8 5.8 -0.3 -9.1 63 63 A e + 0 0 38 -60,-0.1 -1,-0.3 2,-0.0 -4,-0.0 -0.095 53.1 69.0 43.6-106.9 4.8 -3.7 -7.9 64 64 A N + 0 0 93 -3,-0.2 -53,-0.2 1,-0.1 -62,-0.0 0.289 29.7 157.6 -4.8 106.3 1.4 -2.5 -7.5 65 65 A P + 0 0 62 0, 0.0 -54,-0.1 0, 0.0 -1,-0.1 0.850 55.6 116.2 -82.7 -47.1 -1.6 -1.3 -9.5 66 66 A F + 0 0 113 1,-0.2 -2,-0.1 7,-0.1 6,-0.0 0.149 20.8 145.2 -59.7 72.7 -3.8 -2.1 -6.6 67 67 A P + 0 0 20 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.973 35.6 178.3 -67.6 -44.0 -4.9 1.2 -6.0 68 68 A T + 0 0 50 1,-0.0 -34,-0.0 3,-0.0 -33,-0.0 0.887 15.9 171.9 28.8 142.2 -8.2 -0.2 -5.0 69 69 A W - 0 0 80 4,-0.1 -1,-0.0 -35,-0.1 -3,-0.0 0.831 69.2 -19.0-131.6 -61.9 -10.5 1.7 -4.0 70 70 A K S S- 0 0 102 3,-0.3 -36,-0.1 -35,-0.0 -37,-0.1 0.177 138.3 -26.3-150.8 -12.6 -13.7 0.5 -3.5 71 71 A R S S- 0 0 182 -37,-0.0 -37,-0.1 0, 0.0 -3,-0.0 0.322 129.3 -28.6 171.5 1.7 -13.3 -2.5 -5.5 72 72 A K 0 0 95 -6,-0.0 -38,-0.0 -5,-0.0 -6,-0.0 0.852 360.0 360.0 69.1 75.1 -10.8 -1.6 -7.8 73 73 A H 0 0 162 -7,-0.0 -3,-0.3 -39,-0.0 -4,-0.1 0.373 360.0 360.0 125.1 360.0 -10.6 1.1 -8.5