==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 28-OCT-94 1AHL . COMPND 2 MOLECULE: ANTHOPLEURIN-A; . SOURCE 2 ORGANISM_SCIENTIFIC: ANTHOPLEURA XANTHOGRAMMICA; . AUTHOR P.K.PALLAGHY,M.J.SCANLON,S.A.MONKS,R.S.NORTON . 49 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3672.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 20 40.8 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 . 4 8.2 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 . 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 . 5 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 8.2 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 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 G 0 0 122 0, 0.0 2,-0.6 0, 0.0 20,-0.0 0.000 360.0 360.0 360.0 177.2 -4.1 5.6 7.2 2 2 A V - 0 0 87 20,-0.3 20,-2.9 2,-0.0 2,-0.1 -0.938 360.0-167.9-115.0 115.1 -0.4 5.3 6.1 3 3 A S - 0 0 59 -2,-0.6 2,-0.3 18,-0.3 18,-0.3 -0.431 5.4-177.4 -92.4 169.1 0.3 5.7 2.4 4 4 A a - 0 0 17 43,-0.2 16,-1.4 -2,-0.1 2,-0.2 -0.961 39.9 -74.8-162.7 157.8 3.5 4.9 0.4 5 5 A L - 0 0 91 -2,-0.3 2,-0.1 13,-0.2 13,-0.1 -0.421 46.0-153.0 -63.1 127.6 4.8 5.2 -3.1 6 6 A b > - 0 0 13 -2,-0.2 3,-2.9 1,-0.1 31,-0.2 -0.415 38.3 -93.1 -93.4 173.1 3.3 2.6 -5.4 7 7 A D T 3 S+ 0 0 104 29,-3.5 30,-0.1 1,-0.3 -1,-0.1 0.674 131.3 56.7 -60.6 -14.1 5.0 1.3 -8.6 8 8 A S T 3 S+ 0 0 72 28,-0.3 -1,-0.3 2,-0.1 2,-0.3 0.363 95.4 82.7 -97.5 1.2 3.0 4.1 -10.3 9 9 A D < + 0 0 18 -3,-2.9 3,-0.1 1,-0.1 9,-0.1 -0.714 63.7 58.0-106.3 160.0 4.5 6.9 -8.0 10 10 A G S S+ 0 0 65 1,-0.4 -1,-0.1 -2,-0.3 -2,-0.1 -0.645 89.6 69.4 124.8 -72.5 7.8 8.7 -8.5 11 11 A P S S- 0 0 88 0, 0.0 2,-1.6 0, 0.0 -1,-0.4 -0.209 98.8 -92.3 -72.2 166.8 7.6 10.3 -12.0 12 12 A S S S+ 0 0 123 -3,-0.1 2,-0.3 4,-0.1 -3,-0.1 -0.657 75.5 132.9 -89.2 91.1 5.2 13.1 -12.8 13 13 A V > - 0 0 53 -2,-1.6 3,-1.6 -5,-0.2 -3,-0.1 -0.884 66.5 -73.4-132.3 158.5 2.2 11.2 -14.0 14 14 A R T 3 S+ 0 0 214 -2,-0.3 -1,-0.0 1,-0.2 -2,-0.0 -0.320 119.5 33.3 -58.1 134.4 -1.5 11.4 -13.2 15 15 A G T 3 S+ 0 0 58 1,-0.2 4,-0.2 3,-0.0 -1,-0.2 0.403 89.1 163.6 97.6 1.8 -2.3 10.1 -9.7 16 16 A N < + 0 0 93 -3,-1.6 -1,-0.2 2,-0.1 2,-0.2 0.056 28.1 65.6 -51.2 161.2 1.0 11.3 -8.3 17 17 A T S S- 0 0 92 1,-0.0 2,-1.9 2,-0.0 3,-0.1 -0.284 109.4 -56.3 105.2 175.4 1.9 11.7 -4.6 18 18 A L S S+ 0 0 80 1,-0.2 -13,-0.2 -2,-0.2 -2,-0.1 -0.556 71.5 159.9 -87.6 89.2 2.1 8.6 -2.4 19 19 A S + 0 0 87 -2,-1.9 -1,-0.2 -4,-0.2 -14,-0.1 0.488 41.7 83.5 -87.7 -3.6 -1.4 7.3 -3.0 20 20 A G S S- 0 0 1 -16,-1.4 2,-0.4 -3,-0.1 28,-0.2 0.043 73.3-121.9 -84.4-159.5 -1.0 3.6 -2.0 21 21 A T E -A 47 0A 34 26,-3.3 26,-3.3 -18,-0.3 2,-0.3 -0.980 14.2-135.1-150.1 134.2 -1.3 2.3 1.6 22 22 A L E -A 46 0A 43 -20,-2.9 2,-0.4 -2,-0.4 -20,-0.3 -0.698 12.8-155.3 -93.5 142.5 1.2 0.3 3.5 23 23 A W E -A 45 0A 47 22,-2.3 22,-3.0 -2,-0.3 6,-0.1 -0.955 12.9-161.3-119.4 134.0 0.3 -2.8 5.4 24 24 A L + 0 0 128 -2,-0.4 -1,-0.1 20,-0.2 5,-0.1 0.572 58.8 121.0 -88.6 -11.9 2.4 -3.9 8.4 25 25 A Y S > S- 0 0 130 3,-0.2 3,-2.7 1,-0.1 -2,-0.1 -0.191 81.6-110.0 -55.5 144.2 0.8 -7.3 7.9 26 26 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.564 118.2 31.5 -65.0 -7.9 3.2 -10.1 7.3 27 27 A S T 3 S- 0 0 78 1,-0.3 2,-0.5 18,-0.0 -2,-0.1 0.084 100.2-140.9-132.5 17.5 2.0 -10.4 3.7 28 28 A G S < S+ 0 0 0 -3,-2.7 -1,-0.3 -5,-0.1 -3,-0.2 -0.410 72.8 68.5 64.8-112.0 1.1 -6.8 3.0 29 29 A c S S- 0 0 39 -2,-0.5 2,-0.2 17,-0.2 -7,-0.0 -0.171 73.2-143.8 -47.1 116.9 -2.0 -6.6 1.0 30 30 A P > - 0 0 29 0, 0.0 3,-2.3 0, 0.0 2,-0.6 -0.516 35.9 -85.8 -81.4 152.6 -5.1 -7.7 2.9 31 31 A S T 3 S+ 0 0 139 1,-0.3 3,-0.1 -2,-0.2 18,-0.0 -0.470 122.9 46.0 -64.6 109.1 -7.9 -9.6 1.2 32 32 A G T 3 S+ 0 0 49 -2,-0.6 -1,-0.3 1,-0.4 2,-0.1 0.179 103.2 77.7 133.8 -2.1 -10.0 -6.8 -0.1 33 33 A W < - 0 0 57 -3,-2.3 -1,-0.4 16,-0.3 16,-0.3 -0.164 67.0-145.4-109.5-154.0 -7.0 -4.9 -1.5 34 34 A H - 0 0 115 14,-2.4 2,-0.2 -2,-0.1 15,-0.2 0.525 35.5 -99.2-137.6 -65.6 -5.0 -5.5 -4.7 35 35 A N + 0 0 80 13,-0.8 12,-0.2 14,-0.2 3,-0.1 -0.340 31.8 178.4 137.4 147.5 -1.2 -4.7 -4.6 36 36 A b + 0 0 4 10,-0.9 -29,-3.5 1,-0.2 2,-0.4 0.355 69.9 56.8-150.7 -1.3 0.7 -1.7 -5.9 37 37 A K - 0 0 43 9,-0.8 9,-0.3 -31,-0.2 -1,-0.2 -0.903 51.7-170.0-140.5 106.4 4.4 -2.4 -5.0 38 38 A A S S- 0 0 76 -2,-0.4 -1,-0.1 -3,-0.1 2,-0.0 0.666 85.7 -4.9 -69.2 -13.8 6.0 -5.6 -6.2 39 39 A H S S+ 0 0 160 1,-0.3 7,-0.3 -3,-0.1 -2,-0.1 0.041 87.7 102.4-140.1-112.8 8.9 -4.8 -3.9 40 40 A G + 0 0 35 5,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.090 64.7 59.3 -31.9 130.0 9.8 -1.8 -1.5 41 41 A P - 0 0 47 0, 0.0 5,-0.1 0, 0.0 -4,-0.0 0.355 63.4-160.1 -71.5-173.3 9.5 -1.7 1.4 42 42 A T S S+ 0 0 140 -2,-0.2 3,-0.1 3,-0.1 -2,-0.1 0.100 86.8 34.9-122.2 18.5 11.7 -4.6 2.7 43 43 A I S S+ 0 0 158 1,-0.4 2,-0.0 0, 0.0 -3,-0.0 0.444 126.7 11.7-132.3 -75.6 10.0 -4.9 6.1 44 44 A G S S- 0 0 15 1,-0.1 -1,-0.4 -17,-0.1 2,-0.3 0.019 88.7-110.2 -90.6-155.2 6.2 -4.1 5.9 45 45 A W E -A 23 0A 113 -22,-3.0 -22,-2.3 -3,-0.1 2,-0.4 -0.927 10.0-134.1-141.2 167.5 4.5 -3.9 2.5 46 46 A a E +A 22 0A 9 -9,-0.3 -10,-0.9 -7,-0.3 -9,-0.8 -0.985 36.5 143.8-124.4 128.4 2.8 -1.5 0.2 47 47 A c E -A 21 0A 0 -26,-3.3 -26,-3.3 -2,-0.4 2,-0.3 -0.749 34.4-135.6-144.8-169.2 -0.5 -2.1 -1.6 48 48 A K 0 0 80 -28,-0.2 -14,-2.4 -2,-0.2 -13,-0.8 -0.925 360.0 360.0-150.4 156.6 -3.6 -0.2 -2.7 49 49 A Q 0 0 165 -2,-0.3 -16,-0.3 -16,-0.3 -14,-0.2 -0.031 360.0 360.0 -69.4 360.0 -7.2 -1.4 -2.3