==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 22-NOV-00 1G92 . COMPND 2 MOLECULE: PONERATOXIN; . SOURCE 2 SYNTHETIC: YES; . AUTHOR E.SZOLAJSKA,J.POZNANSKI,M.L.FERBER,J.MICHALIK,E.GOUT, . 25 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2433.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 16 64.0 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 . 0 0.0 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 . 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 . 3 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 40.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 4.0 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 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 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 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 . 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 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 F >> 0 0 139 0, 0.0 4,-7.3 0, 0.0 5,-0.6 0.000 360.0 360.0 360.0-151.5 2.1 0.0 -1.2 2 2 A L H >5 + 0 0 99 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.778 360.0 27.7 -20.7 -58.1 0.8 -0.7 -4.8 3 3 A P H >5S+ 0 0 47 0, 0.0 4,-3.3 0, 0.0 -1,-0.2 0.959 128.4 41.8 -75.0 -55.3 -2.5 -1.5 -3.1 4 4 A L H >5S+ 0 0 110 2,-0.2 4,-3.8 1,-0.2 -2,-0.2 0.851 115.0 54.7 -61.2 -35.6 -2.2 0.7 0.0 5 5 A L H X5S+ 0 0 110 -4,-7.3 4,-2.2 2,-0.2 -1,-0.2 0.969 114.4 37.2 -62.2 -56.3 -0.7 3.4 -2.2 6 6 A I H << S+ 0 0 120 -4,-3.3 3,-2.3 -6,-0.4 -2,-0.2 0.954 108.7 48.1 -62.5 -52.1 -6.0 2.9 -1.7 8 8 A G H 3< S+ 0 0 54 -4,-3.8 -1,-0.2 1,-0.3 -2,-0.2 0.879 117.1 43.0 -55.3 -41.5 -4.6 5.8 0.3 9 9 A S T 3< S+ 0 0 58 -4,-2.2 2,-0.9 -5,-0.2 4,-0.5 0.058 86.7 108.9 -92.8 23.5 -4.9 8.0 -2.8 10 10 A L < + 0 0 94 -3,-2.3 -1,-0.1 1,-0.1 -3,-0.1 -0.538 55.8 80.1 -99.7 64.6 -8.3 6.4 -3.5 11 11 A L S S- 0 0 149 -2,-0.9 -1,-0.1 2,-0.4 -2,-0.1 0.563 114.4 -14.5-127.5 -68.8 -10.4 9.5 -2.6 12 12 A M S S+ 0 0 176 -3,-0.1 -2,-0.1 2,-0.1 -3,-0.0 -0.010 121.7 68.8-132.7 26.9 -10.5 12.1 -5.4 13 13 A T S S- 0 0 71 -4,-0.5 -2,-0.4 -7,-0.1 -1,-0.1 -0.983 71.5-128.2-151.5 136.1 -7.7 10.8 -7.6 14 14 A P - 0 0 80 0, 0.0 2,-2.7 0, 0.0 -2,-0.1 -0.140 48.7 -79.4 -75.0 174.8 -7.2 7.7 -9.8 15 15 A P > + 0 0 53 0, 0.0 4,-3.2 0, 0.0 3,-0.3 -0.385 69.2 173.1 -74.9 64.4 -4.2 5.3 -9.7 16 16 A V T 4 + 0 0 65 -2,-2.7 2,-3.7 2,-0.2 3,-0.2 0.023 55.5 34.9 -63.6 178.2 -2.1 7.7 -11.7 17 17 A I T 4 S+ 0 0 134 1,-0.3 4,-0.4 4,-0.0 -1,-0.2 -0.212 129.7 40.2 70.6 -52.4 1.6 7.1 -12.3 18 18 A Q T > S+ 0 0 58 -2,-3.7 4,-3.6 -3,-0.3 -1,-0.3 0.865 112.7 52.0 -90.9 -45.0 0.8 3.4 -12.4 19 19 A A H X S+ 0 0 38 -4,-3.2 4,-3.2 1,-0.2 5,-0.2 0.950 114.1 43.5 -56.3 -53.6 -2.4 3.5 -14.3 20 20 A I H > S+ 0 0 102 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.849 115.2 51.5 -60.8 -35.4 -0.9 5.6 -17.1 21 21 A H H > S+ 0 0 103 -4,-0.4 4,-1.0 2,-0.2 -2,-0.2 0.922 112.3 44.1 -67.9 -46.0 2.2 3.3 -17.0 22 22 A D H >< S+ 0 0 72 -4,-3.6 3,-0.7 1,-0.2 -2,-0.2 0.900 115.3 48.5 -64.6 -42.3 0.1 0.2 -17.3 23 23 A A H 3< S+ 0 0 88 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.747 101.9 66.1 -69.2 -24.0 -2.0 1.7 -20.0 24 24 A Q H 3< 0 0 162 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.838 360.0 360.0 -64.9 -34.2 1.3 2.7 -21.6 25 25 A R << 0 0 196 -4,-1.0 -2,-0.2 -3,-0.7 -1,-0.2 0.868 360.0 360.0 -81.8 360.0 2.0 -0.9 -22.2