==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 11-NOV-98 1SN4 . COMPND 2 MOLECULE: PROTEIN (NEUROTOXIN BMK M4); . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR X.L.HE,H.M.LI,X.Q.LIU,Z.H.ZENG,D.C.WANG . 64 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3894.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 42 65.6 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 . 20 31.2 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 . 1 1.6 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 . 7 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 14.1 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+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 1 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 . 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 101 0, 0.0 2,-0.3 0, 0.0 49,-0.0 0.000 360.0 360.0 360.0 162.8 2.9 8.2 4.3 2 2 A R E -A 51 0A 74 49,-2.4 49,-2.6 2,-0.1 2,-0.6 -0.994 360.0-126.8-154.9 151.1 2.3 11.5 5.9 3 3 A D E + 0 0 77 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.925 61.7 116.4 -99.6 123.4 3.6 15.1 5.7 4 4 A A E S-A 48 0A 12 44,-1.6 44,-3.0 -2,-0.6 2,-0.6 -0.967 70.7 -66.8-170.3 176.6 4.5 16.0 9.3 5 5 A Y E -A 47 0A 29 53,-0.3 53,-2.8 -2,-0.3 42,-0.2 -0.741 51.9-129.3 -83.4 118.7 7.3 17.0 11.8 6 6 A I B -D 57 0B 2 40,-0.8 8,-0.5 -2,-0.6 2,-0.3 -0.394 28.1-155.0 -66.0 142.3 9.6 14.0 12.2 7 7 A A E -E 13 0C 9 49,-2.1 6,-0.2 6,-0.2 -1,-0.0 -0.905 15.4-155.8-125.2 152.6 10.2 13.2 15.9 8 8 A K E > -E 12 0C 91 4,-2.7 4,-2.4 -2,-0.3 3,-0.1 -0.780 59.5 -29.1-113.6 161.4 13.0 11.5 17.9 9 9 A P T 4 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 54,-0.1 -0.319 125.3 13.4 -59.1 133.9 12.2 9.9 21.3 10 10 A E T 4 S- 0 0 111 54,-0.2 54,-2.7 52,-0.1 48,-0.0 0.232 126.0 -60.5-117.9 106.7 10.0 10.8 23.1 11 11 A N T 4 S+ 0 0 30 1,-0.2 2,-0.4 52,-0.2 47,-0.1 0.913 86.7 144.4 67.3 50.7 7.9 13.2 21.0 12 12 A a E < -E 8 0C 8 -4,-2.4 -4,-2.7 51,-0.1 -1,-0.2 -0.965 39.3-142.9-124.7 130.5 10.6 15.7 20.2 13 13 A V E -E 7 0C 27 -2,-0.4 2,-0.6 -6,-0.2 -6,-0.2 -0.307 25.5-107.5 -82.2 174.0 11.0 17.6 17.0 14 14 A Y - 0 0 70 -8,-0.5 32,-1.8 32,-0.2 2,-0.1 -0.915 31.0-136.6-102.9 113.7 14.4 18.5 15.4 15 15 A H B -B 45 0A 144 -2,-0.6 2,-0.3 30,-0.2 30,-0.2 -0.420 31.7-175.2 -66.9 144.1 15.1 22.2 15.8 16 16 A b - 0 0 11 28,-1.6 3,-0.1 21,-0.1 28,-0.0 -0.987 39.0-178.3-144.8 161.1 16.5 23.7 12.6 17 17 A A S S+ 0 0 83 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.044 79.1 41.6-140.0 17.1 17.9 26.8 11.1 18 18 A G > - 0 0 32 1,-0.1 4,-0.8 19,-0.0 -1,-0.2 -0.961 68.9-131.1-164.7 147.7 18.4 25.6 7.5 19 19 A N H > S+ 0 0 86 -2,-0.3 4,-2.6 1,-0.2 3,-0.3 0.866 99.2 65.3 -70.8 -38.4 16.5 23.5 4.9 20 20 A E H > S+ 0 0 145 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.891 98.9 50.6 -52.6 -47.1 19.4 21.2 4.0 21 21 A G H > S+ 0 0 43 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.877 114.3 45.4 -60.5 -38.6 19.7 19.5 7.4 22 22 A c H X S+ 0 0 0 -4,-0.8 4,-3.2 -3,-0.3 5,-0.3 0.896 110.2 53.6 -71.7 -39.1 16.0 18.8 7.4 23 23 A N H X S+ 0 0 68 -4,-2.6 4,-2.7 11,-0.3 5,-0.2 0.957 114.4 41.7 -60.1 -47.8 16.1 17.6 3.8 24 24 A K H X S+ 0 0 107 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.928 115.1 50.6 -66.0 -44.6 18.9 15.1 4.7 25 25 A L H X S+ 0 0 28 -4,-2.4 4,-0.5 -5,-0.3 -2,-0.2 0.935 114.7 44.2 -58.7 -47.4 17.2 14.1 8.0 26 26 A d H ><>S+ 0 0 0 -4,-3.2 5,-2.5 1,-0.2 3,-1.1 0.948 115.0 45.4 -63.5 -50.8 13.9 13.4 6.3 27 27 A T H ><5S+ 0 0 54 -4,-2.7 3,-1.9 -5,-0.3 -1,-0.2 0.858 106.5 60.4 -66.2 -30.2 15.2 11.6 3.3 28 28 A D H 3<5S+ 0 0 96 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.687 107.8 48.6 -65.9 -18.1 17.6 9.5 5.6 29 29 A N T <<5S- 0 0 70 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.056 131.8 -90.8-112.2 24.5 14.4 8.3 7.2 30 30 A G T < 5S+ 0 0 48 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.352 81.8 132.3 94.4 -7.5 12.5 7.5 4.1 31 31 A A < - 0 0 9 -5,-2.5 -1,-0.3 -6,-0.2 19,-0.2 -0.248 61.2-126.6 -74.0 166.3 10.8 10.7 3.3 32 32 A E S S- 0 0 125 17,-2.5 2,-0.3 1,-0.3 18,-0.1 0.840 80.6 -31.4 -81.7 -32.1 10.8 12.2 -0.2 33 33 A S E -C 49 0A 32 16,-1.0 16,-2.9 -7,-0.1 2,-0.3 -0.962 57.8-158.9-168.6 178.6 12.1 15.6 1.0 34 34 A G E -C 48 0A 7 -2,-0.3 2,-0.3 14,-0.3 -11,-0.3 -0.975 3.6-171.3-164.5 165.0 12.1 18.0 4.0 35 35 A Y E -C 47 0A 89 12,-1.9 12,-3.2 -2,-0.3 2,-0.6 -0.961 35.8 -93.3-157.3 164.6 12.6 21.6 4.9 36 36 A b E -C 46 0A 5 -2,-0.3 2,-0.7 10,-0.2 10,-0.2 -0.766 32.8-151.9 -86.7 125.1 12.9 23.7 8.0 37 37 A Q E > -C 45 0A 68 8,-3.1 8,-2.2 -2,-0.6 3,-0.6 -0.863 12.9-148.1-100.6 113.4 9.6 25.2 9.0 38 38 A W E 3 S+ 0 0 123 -2,-0.7 6,-0.2 6,-0.2 5,-0.1 -0.556 71.0 3.1 -79.8 142.6 10.1 28.5 10.9 39 39 A G E 3 S+ 0 0 66 -2,-0.2 -1,-0.2 1,-0.1 5,-0.2 0.758 89.9 148.5 56.5 34.7 7.8 29.7 13.6 40 40 A G E X -C 43 0A 28 3,-1.6 3,-1.5 -3,-0.6 -1,-0.1 -0.142 67.7 -82.5 -85.7-171.7 5.6 26.7 13.6 41 41 A R T 3 S+ 0 0 199 1,-0.3 3,-0.1 -2,-0.0 -1,-0.1 0.678 131.5 40.1 -66.8 -17.9 3.6 25.1 16.4 42 42 A Y T 3 S- 0 0 47 1,-0.5 -1,-0.3 3,-0.1 2,-0.2 0.027 120.6-103.0-119.8 30.3 6.8 23.2 17.6 43 43 A G E < S- C 0 40A 36 -3,-1.5 -3,-1.6 2,-0.1 2,-0.9 -0.543 76.9 -20.4 85.6-152.5 9.2 26.1 17.0 44 44 A N E S+ 0 0 49 -2,-0.2 -28,-1.6 -5,-0.2 2,-0.3 -0.841 92.4 153.8 -93.5 114.0 11.5 26.1 14.1 45 45 A A E -BC 15 37A 0 -8,-2.2 -8,-3.1 -2,-0.9 2,-0.3 -0.966 48.2 -85.9-146.2 163.1 11.6 22.5 13.1 46 46 A c E - C 0 36A 5 -32,-1.8 -40,-0.8 -2,-0.3 2,-0.5 -0.457 34.5-165.5 -73.9 125.3 12.0 19.9 10.4 47 47 A W E -AC 5 35A 60 -12,-3.2 -12,-1.9 -2,-0.3 2,-0.4 -0.911 8.2-155.4-107.9 127.8 9.0 19.2 8.3 48 48 A d E -AC 4 34A 0 -44,-3.0 -44,-1.6 -2,-0.5 2,-0.5 -0.869 7.0-140.1-111.0 142.7 9.1 16.1 6.1 49 49 A I E S- C 0 33A 27 -16,-2.9 -17,-2.5 -2,-0.4 -16,-1.0 -0.822 83.8 -3.7-100.1 129.2 7.2 15.4 3.0 50 50 A K E S- 0 0 97 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.922 82.1-179.0 58.4 47.7 5.8 11.9 2.5 51 51 A L E -A 2 0A 0 -49,-2.6 -49,-2.4 -3,-0.5 -1,-0.2 -0.542 35.7 -98.1 -74.0 138.3 7.5 10.5 5.6 52 52 A P > - 0 0 28 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.282 24.8-118.0 -58.3 153.1 6.7 6.8 6.0 53 53 A D T 3 S+ 0 0 108 1,-0.3 -2,-0.1 -3,-0.1 -3,-0.0 0.744 113.1 58.9 -63.1 -23.2 3.9 5.7 8.3 54 54 A D T 3 S+ 0 0 141 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.394 84.0 88.1 -91.6 6.5 6.4 3.9 10.3 55 55 A V S < S- 0 0 19 -3,-2.1 -4,-0.0 -26,-0.0 -26,-0.0 -0.888 85.5-113.1-102.4 127.5 8.6 6.9 11.2 56 56 A P - 0 0 87 0, 0.0 -49,-2.1 0, 0.0 2,-0.3 -0.244 32.7-162.3 -59.1 148.8 7.5 8.7 14.4 57 57 A I B -D 6 0B 40 -51,-0.3 2,-0.3 -44,-0.0 -51,-0.2 -0.843 28.4 -91.2-128.1 162.2 6.1 12.2 14.1 58 58 A R - 0 0 36 -53,-2.8 -53,-0.3 -2,-0.3 -46,-0.1 -0.559 45.8-178.1 -75.2 131.8 5.6 15.0 16.6 59 59 A V - 0 0 69 -2,-0.3 -1,-0.0 3,-0.1 0, 0.0 -0.841 40.9 -67.2-125.4 166.1 2.1 14.9 18.1 60 60 A P S S+ 0 0 112 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.189 96.3 53.2 -55.5 140.0 0.5 17.3 20.6 61 61 A G S S- 0 0 55 -3,-0.0 2,-0.2 2,-0.0 -50,-0.0 -0.891 90.5 -44.7 133.1-164.1 2.1 17.3 24.1 62 62 A K - 0 0 153 -2,-0.3 2,-0.4 -50,-0.0 -3,-0.1 -0.561 45.6-114.6-102.6 169.4 5.6 17.7 25.4 63 63 A a 0 0 68 -2,-0.2 -52,-0.2 1,-0.1 -51,-0.1 -0.818 360.0 360.0 -97.4 134.9 8.9 16.3 24.4 64 64 A H 0 0 136 -54,-2.7 -54,-0.2 -2,-0.4 -53,-0.1 0.187 360.0 360.0-146.3 360.0 10.4 14.0 27.1