==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 10-JAN-05 1WWN . COMPND 2 MOLECULE: EXCITATORY INSECT SELECTIVE TOXIN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR H.WU,X.TONG,X.CHEN,Q.ZHANG,X.ZHENG,N.ZHANG,G.WU . 69 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 46 66.7 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 . 14 20.3 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 . 1 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 . 8 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 0 0 0 0 1 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 . 2 0 1 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 ANTIPARALLEL 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 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 K 0 0 146 0, 0.0 47,-0.2 0, 0.0 46,-0.2 0.000 360.0 360.0 360.0 121.6 9.6 -0.2 -7.6 2 2 A K - 0 0 89 45,-1.9 44,-3.3 47,-0.2 2,-0.3 -0.455 360.0-100.7-130.3-158.9 6.7 2.3 -7.3 3 3 A N E +A 45 0A 60 42,-0.2 2,-0.3 43,-0.2 42,-0.2 -0.980 53.6 128.8-134.3 143.7 4.0 3.3 -4.8 4 4 A G E -A 44 0A 0 40,-2.3 40,-2.1 -2,-0.3 2,-0.7 -0.982 62.0 -68.6-177.5 169.3 0.4 2.0 -5.0 5 5 A Y E -AB 43 54A 5 49,-1.1 49,-2.2 -2,-0.3 2,-0.6 -0.783 53.7-133.4 -85.8 114.5 -2.6 0.4 -3.4 6 6 A A + 0 0 0 36,-2.0 8,-2.2 -2,-0.7 2,-0.4 -0.612 29.2 174.5 -84.0 112.6 -1.6 -3.2 -2.7 7 7 A V B -D 13 0B 0 -2,-0.6 6,-0.3 6,-0.3 45,-0.2 -0.936 25.2-139.9-115.7 137.7 -4.1 -5.9 -3.6 8 8 A D S S- 0 0 49 4,-2.7 -1,-0.1 -2,-0.4 5,-0.1 0.949 71.9 -32.3 -74.3 -60.2 -3.0 -9.5 -3.2 9 9 A S S S+ 0 0 115 3,-0.3 -1,-0.1 43,-0.1 4,-0.1 0.428 137.1 15.9-142.0 -12.3 -4.3 -11.5 -6.2 10 10 A S S S- 0 0 118 2,-0.2 3,-0.1 42,-0.0 -2,-0.1 -0.139 120.0 -70.2-163.9 52.2 -7.7 -10.0 -7.3 11 11 A G S S+ 0 0 38 1,-0.3 2,-0.7 41,-0.1 43,-0.0 0.385 87.5 134.9 77.4 -1.0 -8.1 -6.5 -5.8 12 12 A K - 0 0 120 1,-0.1 -4,-2.7 2,-0.0 -1,-0.3 -0.721 60.0-122.4 -73.3 115.7 -8.6 -7.8 -2.2 13 13 A V B -D 7 0B 42 -2,-0.7 2,-2.2 -6,-0.3 -6,-0.3 -0.118 24.4 -98.5 -55.6 155.2 -6.3 -5.3 -0.3 14 14 A S - 0 0 2 -8,-2.2 -1,-0.1 28,-0.2 11,-0.1 -0.267 57.2-124.9 -70.2 52.2 -3.4 -6.5 1.9 15 15 A E - 0 0 66 -2,-2.2 27,-0.3 1,-0.1 -1,-0.2 -0.161 23.8-152.2 46.7-120.6 -5.8 -6.1 4.9 16 16 A a + 0 0 27 -3,-0.1 -1,-0.1 25,-0.1 3,-0.1 0.703 30.4 166.2 112.0 66.5 -4.1 -3.8 7.6 17 17 A L S S+ 0 0 148 1,-0.3 2,-0.3 2,-0.1 -2,-0.1 0.863 88.8 5.5 -59.1 -34.1 -5.2 -4.5 11.1 18 18 A L S >> S- 0 0 93 1,-0.1 4,-1.9 18,-0.0 3,-0.6 -0.989 78.4-115.3-152.8 153.2 -2.2 -2.3 11.8 19 19 A N H 3> S+ 0 0 80 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.893 112.0 56.0 -56.9 -48.7 0.3 -0.3 9.7 20 20 A N H 3> S+ 0 0 123 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.865 107.8 50.8 -54.0 -39.6 3.4 -2.4 10.6 21 21 A Y H <> S+ 0 0 93 -3,-0.6 4,-2.7 2,-0.2 5,-0.3 0.954 109.0 49.6 -63.8 -52.6 1.6 -5.5 9.3 22 22 A b H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.947 114.2 46.9 -47.6 -54.4 0.7 -3.8 6.0 23 23 A N H X S+ 0 0 37 -4,-2.7 4,-2.4 12,-0.5 5,-0.2 0.937 112.9 48.4 -53.7 -54.5 4.3 -2.8 5.6 24 24 A N H X S+ 0 0 92 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.933 112.9 46.2 -53.1 -57.5 5.6 -6.3 6.5 25 25 A I H X S+ 0 0 37 -4,-2.7 4,-2.4 1,-0.2 5,-0.5 0.889 111.7 53.5 -52.4 -45.1 3.3 -8.2 4.1 26 26 A c H X>S+ 0 0 0 -4,-2.5 5,-1.8 -5,-0.3 6,-1.6 0.887 110.0 45.2 -67.4 -37.9 4.1 -5.7 1.4 27 27 A T H <5S+ 0 0 48 -4,-2.4 -1,-0.2 4,-0.3 -2,-0.2 0.909 116.4 49.8 -63.5 -39.5 7.9 -6.2 1.8 28 28 A K H <5S+ 0 0 143 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.839 129.4 13.4 -67.3 -41.3 7.2 -10.0 1.9 29 29 A V H <5S+ 0 0 52 -4,-2.4 -3,-0.2 -5,-0.1 -2,-0.2 0.701 138.8 28.6-114.0 -36.5 5.0 -10.4 -1.2 30 30 A Y T <5S- 0 0 0 -4,-1.5 18,-2.7 -5,-0.5 19,-1.3 0.619 98.2-122.6-104.3 -24.6 5.2 -7.2 -3.3 31 31 A Y < + 0 0 123 -5,-1.8 -4,-0.3 -6,-0.3 -5,-0.1 0.724 52.2 159.5 74.3 31.4 8.8 -6.1 -2.2 32 32 A A - 0 0 9 -6,-1.6 14,-0.3 -9,-0.1 -1,-0.1 -0.171 46.6-138.1 -48.4 160.5 7.8 -2.7 -0.9 33 33 A T S S- 0 0 106 12,-2.9 2,-0.2 1,-0.2 13,-0.2 0.737 82.2 -24.7 -88.0 -39.8 10.1 -0.9 1.5 34 34 A S E +C 45 0A 27 11,-2.5 11,-2.3 -8,-0.1 2,-0.3 -0.794 58.6 169.6-155.3-160.8 7.0 0.1 3.5 35 35 A G E -C 44 0A 2 9,-0.3 -12,-0.5 -2,-0.2 2,-0.3 -0.901 7.0-177.7 157.0 171.3 3.2 0.7 3.5 36 36 A Y E -C 43 0A 19 7,-1.4 7,-2.7 -2,-0.3 2,-1.5 -0.952 50.2 -52.9-178.1 174.5 0.3 1.3 6.0 37 37 A a E -C 42 0A 52 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.596 57.2-171.3 -69.4 92.6 -3.4 1.8 6.2 38 38 A d E > -C 41 0A 3 3,-2.3 3,-2.0 -2,-1.5 23,-0.1 -0.501 55.7 -59.9 -74.6 163.0 -3.9 4.7 3.8 39 39 A L T 3 S- 0 0 107 1,-0.3 3,-0.1 21,-0.2 -2,-0.1 0.513 127.4 -11.2 -16.2 -54.7 -7.4 6.3 3.9 40 40 A L T 3 S+ 0 0 115 1,-0.2 -1,-0.3 20,-0.0 2,-0.3 0.131 129.0 36.2-143.1 24.6 -9.2 3.1 2.9 41 41 A S E < S- C 0 38A 11 -3,-2.0 -3,-2.3 -5,-0.1 2,-0.7 -0.982 87.7 -79.2-161.8 162.1 -6.5 0.6 1.7 42 42 A b E - C 0 37A 0 -36,-0.3 -36,-2.0 -2,-0.3 2,-0.3 -0.571 45.5-160.7 -59.8 109.8 -3.0 -0.8 2.2 43 43 A Y E -AC 5 36A 0 -7,-2.7 -7,-1.4 -2,-0.7 2,-0.3 -0.676 5.9-162.7 -75.1 155.9 -0.7 1.6 0.6 44 44 A c E -AC 4 35A 0 -40,-2.1 -40,-2.3 -2,-0.3 2,-0.5 -0.986 13.7-154.9-140.4 147.2 2.7 0.4 -0.2 45 45 A F E S+AC 3 34A 10 -11,-2.3 -12,-2.9 -2,-0.3 -11,-2.5 -0.987 84.6 19.5-116.2 106.1 5.9 2.3 -1.0 46 46 A G + 0 0 9 -44,-3.3 -43,-0.2 -2,-0.5 -1,-0.1 0.226 67.7 171.5 122.3 -10.1 8.3 0.2 -3.1 47 47 A L - 0 0 0 -45,-0.2 -45,-1.9 -13,-0.2 -1,-0.2 -0.063 6.4-178.4 -28.9 108.1 6.1 -2.6 -4.7 48 48 A D S S+ 0 0 93 -18,-2.7 -17,-0.2 -47,-0.2 2,-0.2 0.911 72.5 43.1 -88.9 -59.2 8.6 -4.1 -7.1 49 49 A D S S- 0 0 77 -19,-1.3 2,-0.4 -20,-0.1 -47,-0.2 -0.481 82.2-150.0 -71.3 157.7 6.2 -6.6 -8.5 50 50 A D - 0 0 62 -2,-0.2 -20,-0.0 1,-0.1 -44,-0.0 -0.885 14.8-175.9-143.4 97.2 2.7 -5.1 -9.2 51 51 A K S S- 0 0 66 -2,-0.4 -1,-0.1 -44,-0.2 -43,-0.1 0.915 79.0 -55.1 -56.9 -51.6 -0.1 -7.6 -8.8 52 52 A A S S- 0 0 60 -45,-0.2 -1,-0.1 -47,-0.1 -41,-0.1 -0.028 70.2-156.8 168.5 56.1 -2.7 -5.1 -10.0 53 53 A V - 0 0 24 1,-0.1 -47,-0.2 -47,-0.1 -50,-0.0 -0.240 21.5-109.8 -62.7 140.1 -2.2 -2.2 -7.6 54 54 A L B -B 5 0A 68 -49,-2.2 -49,-1.1 1,-0.1 2,-0.7 -0.118 28.0 -98.3 -72.6 167.7 -5.2 0.1 -7.2 55 55 A K - 0 0 192 -51,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.758 36.2-148.5 -93.0 105.3 -5.7 3.6 -8.4 56 56 A I - 0 0 47 -2,-0.7 2,-0.2 1,-0.1 3,-0.0 -0.570 14.7-123.7 -78.2 137.7 -5.1 6.2 -5.7 57 57 A K > - 0 0 95 -2,-0.3 4,-2.9 1,-0.1 3,-0.2 -0.523 25.1-116.7 -72.5 151.1 -7.1 9.4 -5.7 58 58 A D H > S+ 0 0 101 1,-0.3 4,-3.2 2,-0.2 5,-0.3 0.969 116.5 49.6 -56.5 -57.7 -4.9 12.6 -5.7 59 59 A A H > S+ 0 0 78 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.826 113.1 47.9 -50.6 -35.6 -6.2 13.7 -2.4 60 60 A T H > S+ 0 0 1 -3,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.905 113.6 47.2 -73.4 -40.8 -5.5 10.2 -1.0 61 61 A K H < S+ 0 0 77 -4,-2.9 -2,-0.2 -3,-0.2 -3,-0.2 0.980 115.6 45.1 -56.4 -58.9 -2.0 10.2 -2.5 62 62 A S H >X S+ 0 0 46 -4,-3.2 3,-1.7 1,-0.2 4,-0.9 0.926 114.8 48.0 -52.0 -54.7 -1.3 13.7 -1.2 63 63 A Y H 3< S+ 0 0 130 -4,-2.5 4,-0.5 -5,-0.3 -1,-0.2 0.893 118.2 42.2 -48.2 -49.4 -2.7 12.7 2.2 64 64 A d T 3< S+ 0 0 2 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.109 105.4 67.2 -94.7 20.3 -0.7 9.5 2.3 65 65 A D T X> S+ 0 0 44 -3,-1.7 4,-2.8 4,-0.1 3,-2.3 0.869 92.2 48.9 -96.8 -69.3 2.6 11.0 0.9 66 66 A V T 3< S+ 0 0 115 -4,-0.9 -2,-0.1 3,-0.3 -3,-0.1 0.739 95.2 79.9 -48.7 -37.5 4.1 13.4 3.4 67 67 A Q T 34 S- 0 0 113 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.813 126.4 -8.0 -24.6 -61.1 3.6 10.7 6.1 68 68 A I T <4 0 0 89 -3,-2.3 -2,-0.2 -4,-0.2 -1,-0.2 0.652 360.0 360.0-116.8 -43.5 6.8 8.9 4.9 69 69 A I < 0 0 120 -4,-2.8 -3,-0.3 -5,-0.2 -4,-0.1 0.729 360.0 360.0-107.4 360.0 7.7 10.9 1.7