==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN (POST-SYNAPTIC) 08-AUG-80 1NXB . COMPND 2 MOLECULE: NEUROTOXIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: LATICAUDA SEMIFASCIATA; . AUTHOR D.TSERNOGLOU,G.A.PETSKO . 62 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4064.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 45.2 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 . 18 29.0 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 1.6 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 . 0 0.0 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 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.1 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 1 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 ANTIPARALLEL 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 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 R 0 0 76 0, 0.0 16,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 74.7 37.8 7.2 22.3 2 2 A I E +A 16 0A 61 14,-0.2 57,-1.7 20,-0.1 58,-0.3 -0.948 360.0 178.8-109.5 122.1 35.1 6.3 20.0 3 3 A a E -A 15 0A 0 12,-1.9 12,-2.4 -2,-0.5 2,-0.1 -0.826 33.5-108.0-109.3 159.6 32.8 8.4 17.9 4 4 A F E +A 14 0A 23 -2,-0.3 10,-0.3 10,-0.3 21,-0.3 -0.535 31.1 179.9 -49.8 145.7 29.8 7.7 15.3 5 5 A N + 0 0 54 8,-1.6 2,-0.3 -2,-0.1 9,-0.2 -0.068 36.8 117.3-135.2 21.7 31.0 8.6 11.9 6 6 A Q - 0 0 8 7,-0.5 3,-0.4 4,-0.1 2,-0.3 -0.720 62.0-116.3 -96.0 144.1 27.9 7.8 9.8 7 7 A H S > S- 0 0 80 -2,-0.3 3,-1.5 1,-0.2 31,-0.2 -0.731 81.5 -20.4 -68.2 130.5 25.9 10.6 7.7 8 8 A S T 3 S- 0 0 45 29,-1.6 -1,-0.2 1,-0.3 30,-0.1 0.781 123.9 -62.2 24.0 48.2 22.4 11.5 8.4 9 9 A S T 3 S+ 0 0 86 -3,-0.4 -1,-0.3 28,-0.2 3,-0.1 0.846 81.8 158.2 26.0 81.9 22.2 8.4 10.0 10 10 A Q < - 0 0 112 -3,-1.5 -4,-0.1 1,-0.3 3,-0.1 -0.271 69.0 -31.4 -32.9 176.9 22.7 5.9 7.7 11 11 A P S S- 0 0 104 0, 0.0 2,-0.3 0, 0.0 -1,-0.3 -0.504 87.4 -97.1 -55.1 143.9 23.8 2.6 9.0 12 12 A Q + 0 0 135 -3,-0.1 2,-0.3 -6,-0.1 -8,-0.0 -0.485 47.0 177.0 -72.8 123.5 25.8 3.3 12.1 13 13 A T - 0 0 56 -2,-0.3 -8,-1.6 -3,-0.1 -7,-0.5 -0.793 9.2-162.7-111.0 159.7 29.5 3.4 11.6 14 14 A T E -A 4 0A 89 -10,-0.3 2,-0.4 -2,-0.3 -10,-0.3 -0.980 3.2-153.6-133.8 162.5 31.9 4.3 14.5 15 15 A K E -A 3 0A 104 -12,-2.4 -12,-1.9 -2,-0.3 2,-0.6 -0.999 15.7-127.5-134.1 121.9 35.6 5.4 14.3 16 16 A T E -A 2 0A 110 -2,-0.4 -14,-0.2 -14,-0.2 25,-0.1 -0.734 37.1-139.5 -57.0 125.6 38.4 5.0 16.9 17 17 A b - 0 0 14 -16,-2.8 -1,-0.1 -2,-0.6 3,-0.1 0.008 19.3 -78.2 -89.6 176.4 39.6 8.0 17.2 18 18 A S > - 0 0 73 1,-0.1 3,-0.9 2,-0.0 -1,-0.2 -0.526 56.6 -92.7 -81.0 147.4 43.2 9.2 17.5 19 19 A P T 3 S+ 0 0 131 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.323 113.3 27.4 -57.4 134.6 45.0 8.9 20.9 20 20 A G T 3 S+ 0 0 79 1,-0.3 2,-0.3 -2,-0.1 -3,-0.0 -0.359 88.6 113.4 106.9 -49.5 44.5 12.2 22.8 21 21 A E < + 0 0 65 -3,-0.9 -1,-0.3 -2,-0.2 -4,-0.1 -0.358 32.0 169.7 -58.0 114.7 41.2 13.2 21.2 22 22 A S + 0 0 55 -2,-0.3 2,-0.2 -3,-0.1 -1,-0.2 0.323 52.1 87.9-106.5 -18.0 38.7 13.0 24.0 23 23 A S - 0 0 22 33,-0.1 19,-1.5 -22,-0.1 33,-0.3 -0.684 50.2-167.4 -76.8 165.8 35.8 14.8 21.7 24 24 A a E -BC 41 55B 0 31,-2.6 31,-1.9 18,-0.5 2,-0.3 -0.967 13.0-144.9-136.7 158.0 33.2 13.9 19.2 25 25 A Y E -BC 40 54B 27 15,-2.0 15,-1.4 -2,-0.3 2,-0.4 -0.901 16.6-172.7-131.9 143.5 31.1 16.0 16.8 26 26 A H E -BC 39 53B 41 27,-4.3 27,-1.6 -2,-0.3 2,-0.4 -0.994 19.9-178.3-125.5 118.8 27.6 16.2 15.2 27 27 A K E -BC 38 52B 28 11,-3.4 11,-2.5 -2,-0.4 2,-0.4 -0.985 3.0-173.8-113.9 147.6 27.2 19.0 12.4 28 28 A Q E +B 37 0B 88 23,-2.2 2,-0.2 -2,-0.4 9,-0.2 -0.983 19.1 140.5-140.3 131.6 24.0 19.7 10.6 29 29 A W E -B 36 0B 82 7,-2.0 7,-2.8 -2,-0.4 2,-0.3 -0.734 28.2-150.6-142.4-155.8 23.5 22.0 7.8 30 30 A S E +B 35 0B 73 5,-0.3 2,-0.3 -2,-0.2 5,-0.3 -0.941 19.4 157.9-178.7 167.1 21.3 21.8 4.5 31 31 A D E > -B 34 0B 59 3,-2.5 3,-1.1 -2,-0.3 -2,-0.0 -0.783 64.1 -33.0 173.3-175.8 21.6 23.1 1.0 32 32 A F T 3 S+ 0 0 190 1,-0.3 3,-0.1 -2,-0.3 0, 0.0 0.628 134.7 43.6 -45.8 -27.6 20.3 22.3 -2.5 33 33 A R T 3 S- 0 0 185 1,-0.3 2,-0.3 3,-0.0 -1,-0.3 0.868 121.9 -89.6-118.5 -37.3 20.2 18.4 -1.9 34 34 A G E < -B 31 0B 32 -3,-1.1 -3,-2.5 2,-0.0 2,-0.4 -0.955 60.6 -35.7 162.9-137.7 18.6 18.5 1.7 35 35 A T E -B 30 0B 96 -2,-0.3 -5,-0.3 -5,-0.3 2,-0.3 -0.883 58.2-164.1-114.1 155.0 19.6 18.6 5.2 36 36 A I E -B 29 0B 17 -7,-2.8 -7,-2.0 -2,-0.4 2,-0.4 -0.949 15.0-166.1-138.2 152.2 22.9 16.8 6.3 37 37 A I E -B 28 0B 13 -2,-0.3 -29,-1.6 -9,-0.2 2,-0.5 -0.994 10.0-165.0-130.4 129.1 24.4 15.7 9.5 38 38 A E E -B 27 0B 73 -11,-2.5 -11,-3.4 -2,-0.4 2,-0.3 -0.970 3.3-162.0-113.3 152.2 28.1 14.6 9.6 39 39 A R E +B 26 0B 19 -2,-0.5 2,-0.2 -33,-0.2 -13,-0.2 -0.894 26.7 128.4-124.6 134.9 29.4 12.8 12.5 40 40 A G E -B 25 0B 5 -15,-1.4 -15,-2.0 -2,-0.3 2,-0.3 -0.924 59.5 -59.8-162.2-171.6 33.3 12.4 13.4 41 41 A b E S-B 24 0B 35 -17,-0.3 -17,-0.3 -2,-0.2 2,-0.2 -0.836 90.2 -10.4 -91.8 138.4 36.1 12.8 16.3 42 42 A G S S- 0 0 2 -19,-1.5 -18,-0.5 -2,-0.3 -16,-0.1 -0.612 81.3 -48.2 145.0 161.0 36.3 16.3 17.4 43 43 A c - 0 0 64 -20,-0.2 -1,-0.1 -2,-0.2 3,-0.1 0.693 36.2-164.1-171.3 89.1 35.5 19.6 17.3 44 44 A P - 0 0 54 0, 0.0 2,-0.5 0, 0.0 3,-0.1 0.670 40.9-104.8 -6.0 144.9 35.8 21.6 14.1 45 45 A T - 0 0 135 1,-0.2 -2,-0.1 0, 0.0 0, 0.0 -0.990 57.5-145.3 -81.8 115.1 35.8 25.6 14.3 46 46 A V - 0 0 60 -2,-0.5 -1,-0.2 -3,-0.1 7,-0.1 0.854 23.1-141.8-125.1 -26.2 32.5 24.9 13.1 47 47 A K - 0 0 133 -3,-0.1 3,-0.5 5,-0.1 -1,-0.1 0.238 21.4 -41.4 135.6 123.3 31.5 27.5 10.7 48 48 A P S S+ 0 0 120 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.086 127.7 16.6 -4.0 94.6 29.0 30.1 8.8 49 49 A G S S+ 0 0 62 -20,-0.1 -19,-0.2 0, 0.0 0, 0.0 0.688 106.7 160.4 115.2 3.5 25.7 28.2 8.4 50 50 A I - 0 0 50 -3,-0.5 0, 0.0 -21,-0.1 0, 0.0 0.503 38.8-167.5 -39.0 -75.6 27.1 26.0 10.7 51 51 A K + 0 0 121 -24,-0.1 -23,-2.2 1,-0.1 2,-0.4 0.856 27.6 175.4 63.8 66.3 25.4 23.7 12.8 52 52 A L E +C 27 0B 40 -25,-0.2 2,-0.3 -27,-0.0 -25,-0.2 -0.924 21.2 158.3-135.2 144.7 27.6 22.3 15.6 53 53 A S E -C 26 0B 66 -27,-1.6 -27,-4.3 -2,-0.4 2,-0.3 -0.984 8.9-174.8-145.3 134.0 27.9 20.1 18.7 54 54 A c E -C 25 0B 45 -2,-0.3 2,-0.4 -29,-0.2 -29,-0.3 -0.859 6.6-179.3-118.1 128.6 30.7 18.5 20.5 55 55 A d E -C 24 0B 35 -31,-1.9 -31,-2.6 -2,-0.3 -13,-0.2 -0.962 24.2-131.9-125.3 145.2 30.5 16.0 23.6 56 56 A E + 0 0 107 -2,-0.4 2,-0.3 -33,-0.3 -33,-0.1 -0.465 68.3 66.0 -46.7 63.1 33.0 14.3 25.4 57 57 A S S > S- 0 0 64 -2,-0.1 3,-1.1 -33,-0.1 4,-0.1 -0.884 88.5 -60.6-169.0 173.5 32.3 10.7 26.0 58 58 A E T 3 S- 0 0 89 1,-0.3 -55,-0.2 -2,-0.3 -34,-0.1 -0.170 116.7 -2.8 -50.2 119.4 32.0 7.4 23.8 59 59 A V T > S+ 0 0 26 -57,-1.7 3,-1.3 1,-0.1 -1,-0.3 0.553 91.7 143.1 67.1 0.8 29.2 7.2 21.0 60 60 A d T < + 0 0 31 -3,-1.1 -2,-0.1 -58,-0.3 -1,-0.1 0.741 46.5 74.8 -16.3 -49.2 28.3 10.7 22.3 61 61 A N T 3 0 0 3 -4,-0.1 -1,-0.2 -6,-0.1 -21,-0.1 0.236 360.0 360.0-101.8 4.8 27.3 12.3 18.8 62 62 A N < 0 0 112 -3,-1.3 -36,-0.0 -23,-0.1 -23,-0.0 -0.824 360.0 360.0-168.9 360.0 24.4 10.4 19.1