==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 18-SEP-02 1MR6 . COMPND 2 MOLECULE: NEUROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; . AUTHOR W.-J.CHUANG,J.-H.SHIU,C.-Y.CHEN,Y.-C.CHEN,L.-S.CHANG . 68 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4594.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 24 35.3 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 16.2 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 1.5 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 . 7 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 1.5 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 . 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 . 3 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 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 M 0 0 64 0, 0.0 16,-1.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 173.9 10.1 10.7 -0.9 2 2 A Q B +A 16 0A 77 61,-0.3 2,-0.3 14,-0.3 14,-0.3 -0.893 360.0 155.4-155.3 119.3 10.3 7.0 -0.0 3 3 A a - 0 0 0 12,-1.4 62,-0.1 -2,-0.3 61,-0.1 -0.845 34.7-134.0-151.6 109.5 7.4 4.5 0.5 4 4 A K - 0 0 22 -2,-0.3 40,-0.3 9,-0.2 21,-0.3 -0.355 21.6-177.7 -62.6 138.4 7.7 0.8 0.0 5 5 A T + 0 0 30 38,-0.2 38,-0.2 19,-0.1 63,-0.1 -0.581 17.0 155.7-139.3 74.7 4.8 -0.7 -1.9 6 6 A b - 0 0 22 62,-0.7 37,-0.2 -2,-0.2 5,-0.1 -0.208 46.4-125.6 -89.4-173.2 5.1 -4.5 -2.2 7 7 A S S S+ 0 0 83 35,-0.1 34,-0.2 3,-0.1 -1,-0.1 0.667 86.0 77.5-106.8 -24.2 2.3 -7.0 -2.7 8 8 A F S S- 0 0 133 1,-0.1 3,-0.2 32,-0.1 -2,-0.1 -0.065 90.1-112.4 -73.5-176.1 3.0 -9.2 0.3 9 9 A Y S S+ 0 0 129 1,-0.2 59,-0.1 31,-0.0 -1,-0.1 -0.204 102.4 43.8-112.8 42.3 2.0 -8.2 3.8 10 10 A T + 0 0 89 58,-0.2 -1,-0.2 1,-0.0 3,-0.1 -0.105 56.9 150.2 179.6 69.9 5.5 -7.7 5.3 11 11 A b + 0 0 11 -3,-0.2 -5,-0.1 1,-0.1 -7,-0.1 -0.791 5.3 166.4-115.4 89.9 8.1 -5.8 3.1 12 12 A P + 0 0 94 0, 0.0 -1,-0.1 0, 0.0 -8,-0.1 0.544 46.3 107.6 -78.0 -8.7 10.4 -4.1 5.6 13 13 A N S S- 0 0 115 -3,-0.1 2,-0.3 1,-0.1 -9,-0.2 0.030 76.1-105.6 -59.3 179.4 12.8 -3.4 2.7 14 14 A S + 0 0 85 -11,-0.1 2,-0.2 -10,-0.0 -1,-0.1 -0.837 34.9 175.4-112.1 151.0 13.2 0.1 1.4 15 15 A E - 0 0 77 -2,-0.3 -12,-1.4 -11,-0.0 -2,-0.0 -0.661 20.4-145.4-156.6 95.4 11.8 1.5 -1.9 16 16 A T B -A 2 0A 87 -14,-0.3 -14,-0.3 -2,-0.2 29,-0.1 -0.198 22.8-125.6 -57.8 151.9 12.1 5.2 -2.8 17 17 A c - 0 0 3 -16,-1.2 -1,-0.1 1,-0.1 -13,-0.1 -0.903 21.0-156.2-108.8 130.4 9.1 6.6 -4.7 18 18 A P > + 0 0 93 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.096 52.6 63.6 -83.1-161.3 9.6 8.4 -8.1 19 19 A D T 3 S- 0 0 126 1,-0.2 -2,-0.0 3,-0.1 27,-0.0 0.087 102.8 -73.4 66.2 172.2 7.2 10.9 -9.8 20 20 A G T 3 S+ 0 0 77 2,-0.0 -1,-0.2 0, 0.0 26,-0.0 0.247 104.4 104.1 -87.1 17.2 6.5 14.3 -8.2 21 21 A K < - 0 0 43 -3,-0.5 26,-0.2 24,-0.1 25,-0.0 0.157 56.3-159.3 -78.2-156.1 4.3 12.6 -5.6 22 22 A N + 0 0 96 24,-1.2 2,-0.3 1,-0.1 25,-0.1 0.231 43.8 70.2 179.7 43.0 5.5 12.1 -2.1 23 23 A I - 0 0 12 39,-0.1 23,-0.6 -22,-0.1 2,-0.3 -0.980 62.8-108.6-160.1 175.6 3.9 9.4 0.1 24 24 A a E -BC 45 61B 0 37,-1.4 37,-1.0 -2,-0.3 2,-0.3 -0.750 37.5-178.7-104.7 153.0 3.3 5.8 1.0 25 25 A V E +B 44 0B 0 19,-0.8 19,-1.4 -2,-0.3 2,-0.3 -1.000 13.6 174.7-154.2 156.4 -0.1 4.2 0.4 26 26 A K E -B 43 0B 27 -2,-0.3 33,-1.8 17,-0.3 2,-0.4 -0.989 8.7-165.3-158.0 152.5 -2.1 0.9 0.8 27 27 A R E -B 42 0B 53 15,-2.2 15,-0.6 -2,-0.3 2,-0.4 -0.995 10.9-163.6-142.8 133.3 -5.7 -0.3 0.3 28 28 A S + 0 0 9 29,-0.4 29,-1.4 -2,-0.4 2,-0.3 -0.965 16.0 157.6-128.1 136.2 -7.1 -3.6 1.7 29 29 A W - 0 0 56 -2,-0.4 11,-2.8 11,-0.4 2,-0.2 -0.989 36.7-120.7-151.5 141.3 -10.2 -5.5 0.8 30 30 A T B +D 39 0C 87 -2,-0.3 9,-0.2 9,-0.3 2,-0.2 -0.502 43.7 149.3 -79.4 149.4 -11.2 -9.1 1.2 31 31 A A - 0 0 32 7,-0.6 2,-1.0 6,-0.2 5,-0.1 -0.565 38.1-142.7 178.4 112.1 -12.1 -10.9 -2.0 32 32 A V + 0 0 139 1,-0.2 6,-0.1 -2,-0.2 -2,-0.0 -0.706 42.2 143.2 -86.6 104.8 -11.7 -14.6 -2.9 33 33 A R S S- 0 0 200 -2,-1.0 -1,-0.2 0, 0.0 0, 0.0 0.812 73.8 -32.7-104.9 -68.1 -10.6 -14.7 -6.5 34 34 A G S S- 0 0 60 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.522 105.9 -47.1-120.2 -89.1 -8.2 -17.6 -7.1 35 35 A D S S+ 0 0 166 -3,-0.0 -3,-0.1 0, 0.0 0, 0.0 0.185 92.1 124.0-138.4 14.8 -5.8 -18.6 -4.3 36 36 A G - 0 0 58 1,-0.1 4,-0.0 -5,-0.1 -5,-0.0 0.141 68.8 -78.4 -63.4-168.2 -4.4 -15.2 -3.1 37 37 A P - 0 0 48 0, 0.0 -6,-0.2 0, 0.0 3,-0.2 0.153 42.6-106.8 -78.0-162.0 -4.6 -14.0 0.5 38 38 A K S S+ 0 0 160 1,-0.3 2,-0.9 -8,-0.1 -7,-0.6 0.835 100.0 36.0 -97.1 -80.1 -7.7 -12.5 2.1 39 39 A R B S-D 30 0C 144 -9,-0.2 2,-1.3 -11,-0.1 -1,-0.3 -0.640 77.4-147.5 -79.3 108.7 -7.4 -8.7 2.6 40 40 A E - 0 0 29 -11,-2.8 2,-1.3 -2,-0.9 -11,-0.4 -0.609 14.1-172.4 -77.8 97.0 -5.5 -7.4 -0.5 41 41 A I - 0 0 22 -2,-1.3 -13,-0.3 -13,-0.2 -1,-0.1 -0.250 13.9-175.3 -85.4 50.6 -3.5 -4.5 1.0 42 42 A R E -B 27 0B 112 -2,-1.3 -15,-2.2 -15,-0.6 2,-0.2 0.079 7.1-160.3 -39.7 160.9 -2.2 -3.3 -2.4 43 43 A R E +B 26 0B 25 -17,-0.3 2,-0.3 -38,-0.2 -17,-0.3 -0.836 21.9 152.0-140.8-179.9 0.2 -0.4 -2.1 44 44 A E E -B 25 0B 96 -19,-1.4 -19,-0.8 -40,-0.3 2,-0.4 -0.936 41.2 -92.1 168.2 171.3 1.8 2.5 -4.1 45 45 A c E +B 24 0B 4 -2,-0.3 2,-0.2 -21,-0.2 -21,-0.2 -0.880 53.9 130.1-110.3 140.4 3.2 6.0 -3.8 46 46 A A - 0 0 20 -23,-0.6 -24,-1.2 -2,-0.4 -23,-0.1 -0.878 67.0 -78.2-161.7-164.8 1.2 9.2 -4.2 47 47 A A S S- 0 0 72 2,-0.3 -1,-0.2 -2,-0.2 -23,-0.1 0.978 117.7 -18.6 -76.2 -59.2 0.4 12.6 -2.5 48 48 A T S S- 0 0 104 1,-0.5 13,-0.2 -25,-0.1 -24,-0.1 0.738 120.3 -59.9-111.3 -50.5 -2.0 11.2 0.1 49 49 A d S S- 0 0 20 11,-0.1 -1,-0.5 -24,-0.1 -2,-0.3 -0.958 70.5 -50.1-178.3-177.9 -2.9 7.8 -1.2 50 50 A P S S- 0 0 20 0, 0.0 -1,-0.1 0, 0.0 -24,-0.1 0.036 71.1 -83.6 -63.0 179.7 -4.6 6.2 -4.3 51 51 A P S S+ 0 0 132 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.202 81.4 141.2 -74.1 18.6 -8.0 7.4 -5.6 52 52 A S - 0 0 34 1,-0.1 -3,-0.0 2,-0.1 -25,-0.0 -0.243 52.1-144.3 -59.2 151.1 -9.7 5.2 -2.9 53 53 A K - 0 0 195 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.134 52.5 -97.6-102.6 19.4 -12.8 6.8 -1.4 54 54 A L S S+ 0 0 121 1,-0.1 4,-0.1 2,-0.0 -2,-0.1 0.242 105.0 111.5 82.1 -12.7 -11.9 5.2 2.0 55 55 A G S S+ 0 0 79 2,-0.1 2,-0.3 -26,-0.0 -1,-0.1 0.905 80.8 54.2 -57.7 -29.5 -14.4 2.4 1.1 56 56 A L S S- 0 0 49 -27,-0.1 2,-1.4 1,-0.0 -27,-0.1 -0.690 113.3 -99.8 -96.7 152.0 -11.1 0.5 0.9 57 57 A T - 0 0 62 -29,-1.4 -29,-0.4 -2,-0.3 2,-0.3 -0.556 45.6-163.9 -75.1 97.9 -8.8 0.7 3.9 58 58 A V - 0 0 31 -2,-1.4 2,-0.4 -31,-0.2 -31,-0.2 -0.587 10.4-176.7 -81.0 145.0 -6.3 3.4 2.8 59 59 A F + 0 0 75 -33,-1.8 2,-0.2 -2,-0.3 8,-0.1 -0.882 8.4 170.3-142.5 106.1 -3.0 3.6 4.7 60 60 A d - 0 0 42 -2,-0.4 2,-0.3 -35,-0.2 -35,-0.3 -0.558 14.8-156.0-108.9 177.2 -0.6 6.3 3.8 61 61 A e B -C 24 0B 20 -37,-1.0 -37,-1.4 -13,-0.2 2,-1.2 -0.922 15.9-147.6-157.7 128.9 2.6 7.6 5.4 62 62 A T S S+ 0 0 126 -2,-0.3 2,-0.3 -39,-0.2 -39,-0.1 -0.456 76.7 59.5 -95.1 64.9 4.5 10.9 5.3 63 63 A T S S- 0 0 78 -2,-1.2 -61,-0.3 -61,-0.2 3,-0.3 -0.977 96.5 -55.7-170.1 176.6 8.0 9.5 5.7 64 64 A D S S- 0 0 78 -2,-0.3 -61,-0.1 1,-0.2 -1,-0.1 0.033 106.0 -20.5 -56.1 177.3 10.5 7.1 4.1 65 65 A N S S+ 0 0 26 1,-0.1 -62,-0.2 -62,-0.1 -1,-0.2 0.170 86.3 144.6 -22.5 107.2 9.4 3.5 3.5 66 66 A e + 0 0 29 -3,-0.3 2,-1.0 1,-0.2 -1,-0.1 0.623 47.1 59.0-119.2 -78.5 6.5 3.2 5.9 67 67 A N 0 0 1 1,-0.1 -1,-0.2 -8,-0.1 -42,-0.2 -0.377 360.0 360.0 -59.5 99.2 3.5 1.1 4.8 68 68 A H 0 0 85 -2,-1.0 -62,-0.7 -3,-0.1 -58,-0.2 0.884 360.0 360.0 -77.7 360.0 5.3 -2.3 4.3