==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-JAN-00 1DU9 . COMPND 2 MOLECULE: BMP02 NEUROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR Y.XU,J.WU,J.PEI,Y.SHI,Y.JI,Q.TONG . 28 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2674.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 12 42.9 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 . 5 17.9 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 3.6 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 . 4 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 7.1 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 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 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 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 V 0 0 110 0, 0.0 2,-0.3 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 163.9 -7.7 2.7 1.7 2 2 A G > - 0 0 24 21,-0.1 3,-0.6 1,-0.1 4,-0.1 -0.940 360.0-101.9-152.7 173.5 -5.6 5.8 1.1 3 3 A a T 3 S+ 0 0 86 -2,-0.3 3,-0.3 1,-0.2 -1,-0.1 0.796 125.1 42.1 -70.4 -28.9 -2.1 7.2 0.5 4 4 A E T 3 S+ 0 0 190 1,-0.2 -1,-0.2 2,-0.1 4,-0.0 0.356 122.4 40.6 -97.9 3.5 -1.9 8.2 4.1 5 5 A E S <> S+ 0 0 119 -3,-0.6 4,-1.1 2,-0.1 -2,-0.2 0.065 86.8 94.9-136.7 22.5 -3.4 5.0 5.3 6 6 A b H > S+ 0 0 7 -3,-0.3 4,-1.4 2,-0.2 -3,-0.1 0.935 78.1 57.0 -80.4 -51.5 -1.8 2.4 3.0 7 7 A P H 4 S+ 0 0 86 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.823 107.9 51.2 -48.6 -37.0 1.1 1.3 5.2 8 8 A M H 4 S+ 0 0 153 1,-0.1 -2,-0.2 3,-0.0 3,-0.1 0.949 113.3 42.6 -68.3 -50.9 -1.4 0.3 7.9 9 9 A H H < S+ 0 0 124 -4,-1.1 2,-0.7 1,-0.2 -3,-0.1 0.993 118.5 38.4 -58.5 -77.8 -3.6 -1.8 5.6 10 10 A c S < S+ 0 0 43 -4,-1.4 2,-0.4 2,-0.0 -1,-0.2 -0.689 74.3 158.1 -82.2 112.9 -1.1 -3.7 3.6 11 11 A K + 0 0 168 -2,-0.7 5,-0.1 -3,-0.1 -3,-0.0 -0.939 15.7 111.5-141.0 115.6 1.8 -4.7 5.9 12 12 A G S S- 0 0 58 -2,-0.4 4,-0.0 3,-0.3 -2,-0.0 0.116 71.3 -89.1-140.5-102.3 4.2 -7.6 5.2 13 13 A K S S+ 0 0 194 15,-0.0 15,-0.0 -2,-0.0 3,-0.0 0.328 113.7 27.2-157.2 -41.4 7.9 -7.5 4.3 14 14 A N S S+ 0 0 138 13,-0.1 2,-0.6 2,-0.0 -3,-0.0 -0.125 93.7 106.6-123.8 33.6 8.4 -7.3 0.6 15 15 A A - 0 0 37 11,-0.0 -3,-0.3 -5,-0.0 13,-0.2 -0.884 48.8-169.2-119.3 99.5 5.1 -5.6 -0.2 16 16 A K - 0 0 144 -2,-0.6 11,-2.5 12,-0.5 12,-0.3 -0.741 18.7-130.2 -90.9 131.5 5.4 -1.9 -1.2 17 17 A P E -A 26 0A 50 0, 0.0 2,-0.3 0, 0.0 9,-0.3 -0.478 23.6-167.8 -79.8 149.6 2.2 0.2 -1.4 18 18 A T E -A 25 0A 66 7,-1.4 7,-2.1 -2,-0.1 2,-0.5 -0.968 15.9-137.3-138.0 152.9 1.4 2.4 -4.4 19 19 A a E +A 24 0A 51 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.945 22.9 171.6-116.2 118.2 -1.1 5.1 -5.2 20 20 A D E > S-A 23 0A 106 3,-1.7 3,-1.0 -2,-0.5 -2,-0.0 -0.917 74.8 -32.5-128.9 104.9 -2.9 5.1 -8.5 21 21 A D T 3 S- 0 0 153 -2,-0.5 -1,-0.1 1,-0.3 3,-0.1 0.931 125.5 -46.0 51.8 50.9 -5.7 7.6 -9.0 22 22 A G T 3 S+ 0 0 74 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.671 115.8 124.1 67.4 16.7 -6.7 7.4 -5.4 23 23 A V E < -A 20 0A 78 -3,-1.0 -3,-1.7 2,-0.0 -1,-0.2 -0.889 51.2-151.6-114.3 102.5 -6.4 3.6 -5.6 24 24 A b E +A 19 0A 19 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.446 22.1 167.9 -72.0 142.1 -4.0 2.1 -3.1 25 25 A N E -A 18 0A 93 -7,-2.1 -7,-1.4 -2,-0.1 2,-0.4 -0.890 22.7-150.2-160.2 124.9 -2.3 -1.2 -4.1 26 26 A c E +A 17 0A 39 -2,-0.3 -15,-0.1 -9,-0.3 -11,-0.0 -0.827 33.0 141.2-100.3 132.9 0.6 -3.1 -2.6 27 27 A N 0 0 118 -11,-2.5 -1,-0.1 -2,-0.4 -13,-0.1 0.467 360.0 360.0-128.3 -84.4 2.9 -5.2 -4.8 28 28 A V 0 0 146 -12,-0.3 -12,-0.5 -13,-0.2 -15,-0.0 0.421 360.0 360.0-141.0 360.0 6.6 -5.3 -4.2