==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 30-MAY-05 1ZU3 . COMPND 2 MOLECULE: ALPHA-LIKE NEUROTOXIN BMK-I; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; . AUTHOR X.YE,F.BOSMANS,C.LI,Y.ZHANG,D.C.WANG,J.TYTGAT . 64 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3968.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 38 59.4 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 . 16 25.0 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 . 1 1.6 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 . 6 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.2 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 . 1 1 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 . 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 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 0 116 0, 0.0 2,-0.3 0, 0.0 49,-0.0 0.000 360.0 360.0 360.0 154.6 16.0 3.2 -10.9 2 2 A R E -A 51 0A 68 49,-1.4 49,-2.8 2,-0.1 2,-0.5 -0.988 360.0-120.5-155.6 156.7 18.1 3.3 -7.8 3 3 A D E + 0 0 77 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.900 60.1 118.7 -97.2 128.2 18.2 4.8 -4.3 4 4 A A E -A 48 0A 10 44,-1.7 44,-3.0 -2,-0.5 2,-0.5 -0.973 69.9 -66.8-171.4 176.7 21.4 6.9 -3.9 5 5 A Y E -A 47 0A 4 -2,-0.3 53,-2.5 53,-0.3 42,-0.2 -0.738 53.9-128.2 -79.6 122.8 22.9 10.3 -3.3 6 6 A I B -C 57 0B 2 40,-1.0 8,-0.6 -2,-0.5 2,-0.4 -0.510 29.0-130.0 -70.8 142.2 21.9 12.5 -6.3 7 7 A A E -D 13 0C 7 49,-2.6 6,-0.2 -2,-0.2 -1,-0.1 -0.766 14.8-155.5-105.8 143.3 25.0 14.1 -7.7 8 8 A A E > -D 12 0C 19 4,-3.5 4,-2.1 -2,-0.4 3,-0.3 -0.690 60.7 -38.7 -98.7 160.7 25.8 17.7 -8.6 9 9 A P T 4 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 54,-0.0 -0.416 126.8 12.8 -62.6 129.0 28.6 18.4 -11.2 10 10 A H T 4 S- 0 0 107 54,-0.3 54,-2.7 -2,-0.2 3,-0.1 0.351 126.5 -57.7-122.2 112.7 31.0 16.5 -11.1 11 11 A N T 4 S+ 0 0 29 -3,-0.3 2,-0.4 1,-0.2 47,-0.0 0.901 92.5 135.8 61.5 46.8 30.4 13.5 -8.8 12 12 A a E < -D 8 0C 15 -4,-2.1 -4,-3.5 51,-0.1 -1,-0.2 -0.942 52.8-123.9-122.9 143.1 29.6 15.7 -5.8 13 13 A V E -D 7 0C 30 -2,-0.4 2,-0.7 -6,-0.2 -6,-0.2 -0.362 25.3-116.5 -76.5 163.7 26.8 15.2 -3.3 14 14 A Y - 0 0 68 -8,-0.6 32,-1.9 32,-0.3 -8,-0.1 -0.927 33.0-139.8 -95.9 111.4 24.3 18.0 -2.6 15 15 A E - 0 0 147 -2,-0.7 2,-0.3 30,-0.2 30,-0.1 -0.322 24.1-158.4 -66.2 162.4 24.9 18.9 1.0 16 16 A b - 0 0 15 21,-0.1 3,-0.1 1,-0.1 29,-0.1 -0.997 38.1-178.2-149.2 149.5 21.7 19.6 3.0 17 17 A A S S+ 0 0 87 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.532 81.8 43.2-113.9 -19.3 20.3 21.4 6.0 18 18 A R > - 0 0 142 1,-0.1 4,-1.2 17,-0.0 -1,-0.2 -0.974 65.5-140.1-134.2 143.0 16.7 20.3 5.6 19 19 A N H > S+ 0 0 82 -2,-0.4 4,-2.3 1,-0.2 3,-0.2 0.899 106.1 57.7 -64.2 -38.8 14.9 17.2 4.6 20 20 A E H > S+ 0 0 109 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.862 98.7 58.7 -61.1 -34.5 12.4 19.2 2.5 21 21 A Y H > S+ 0 0 88 1,-0.2 4,-2.3 -3,-0.2 -1,-0.2 0.927 110.4 43.3 -59.2 -46.1 15.3 20.6 0.4 22 22 A c H X S+ 0 0 0 -4,-1.2 4,-2.8 -3,-0.2 5,-0.3 0.869 110.8 53.6 -70.6 -36.0 16.2 17.0 -0.5 23 23 A N H X S+ 0 0 53 -4,-2.3 4,-2.6 11,-0.3 5,-0.2 0.937 112.5 45.3 -66.3 -39.7 12.7 15.9 -1.2 24 24 A D H X S+ 0 0 76 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.951 114.7 47.3 -65.8 -47.8 12.1 18.8 -3.6 25 25 A L H X S+ 0 0 14 -4,-2.3 4,-0.7 -5,-0.2 -2,-0.2 0.922 115.7 45.5 -59.4 -45.4 15.5 18.2 -5.3 26 26 A d H ><>S+ 0 0 0 -4,-2.8 5,-2.3 1,-0.2 3,-0.9 0.952 114.3 45.7 -67.1 -46.8 14.9 14.5 -5.7 27 27 A T H ><5S+ 0 0 55 -4,-2.6 3,-1.8 1,-0.3 -1,-0.2 0.848 106.1 58.3 -71.0 -28.9 11.3 14.6 -6.9 28 28 A K H 3<5S+ 0 0 138 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.727 107.0 51.6 -72.1 -16.5 11.9 17.4 -9.4 29 29 A N T <<5S- 0 0 60 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.170 132.3 -91.0-100.4 14.4 14.5 15.0 -10.9 30 30 A G T < 5S+ 0 0 47 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.402 80.6 135.4 98.0 -1.8 12.0 12.1 -11.1 31 31 A A < - 0 0 11 -5,-2.3 -1,-0.3 -6,-0.2 19,-0.2 -0.279 61.1-124.2 -76.8 163.4 12.5 10.3 -7.8 32 32 A K S S- 0 0 167 17,-2.6 2,-0.3 1,-0.3 18,-0.1 0.896 81.5 -40.4 -72.0 -38.7 9.7 9.1 -5.6 33 33 A S E -B 49 0A 40 16,-0.9 16,-2.8 -7,-0.1 2,-0.3 -0.945 58.1-155.5-171.3 178.6 10.9 11.1 -2.6 34 34 A G E -B 48 0A 8 -2,-0.3 2,-0.3 14,-0.2 -11,-0.3 -0.986 3.6-166.5-163.0 169.3 14.1 12.1 -0.8 35 35 A Y E -B 47 0A 86 12,-2.3 12,-2.9 -2,-0.3 2,-0.6 -0.974 37.7 -88.7-155.5 166.8 15.6 13.2 2.5 36 36 A b E -B 46 0A 4 -2,-0.3 2,-0.7 10,-0.2 10,-0.2 -0.747 35.3-154.2 -85.2 120.6 18.8 14.7 4.0 37 37 A Q E +B 45 0A 40 8,-2.7 8,-1.8 -2,-0.6 3,-0.1 -0.857 19.1 173.1 -95.7 104.7 21.2 11.9 4.9 38 38 A W S S+ 0 0 134 -2,-0.7 2,-0.5 1,-0.3 6,-0.3 0.757 76.5 37.7 -84.9 -27.2 23.5 13.2 7.8 39 39 A V S S+ 0 0 119 4,-0.2 2,-0.3 6,-0.1 -1,-0.3 -0.992 88.1 108.7-124.9 124.8 25.1 9.9 8.3 40 40 A G S > S- 0 0 39 -2,-0.5 3,-1.8 -3,-0.1 4,-0.1 -0.968 80.7 -62.0-174.0-176.5 25.8 7.8 5.3 41 41 A K T 3 S+ 0 0 167 1,-0.3 3,-0.1 -2,-0.3 -1,-0.0 0.808 135.6 24.1 -54.3 -35.0 28.4 6.4 2.9 42 42 A Y T 3 S- 0 0 66 1,-0.4 -1,-0.3 3,-0.0 -29,-0.1 0.074 110.8-123.0-120.1 24.3 29.5 9.9 1.9 43 43 A G S < S+ 0 0 28 -3,-1.8 -1,-0.4 2,-0.0 -4,-0.2 -0.316 74.9 17.7 68.3-154.4 28.4 11.8 4.9 44 44 A N S S+ 0 0 40 -6,-0.3 2,-0.3 -3,-0.1 -6,-0.2 -0.257 86.0 110.8 -54.3 128.9 26.0 14.7 4.7 45 45 A G E - B 0 37A 0 -8,-1.8 -8,-2.7 -30,-0.1 2,-0.3 -0.885 68.3 -75.7 173.7 161.0 24.0 14.8 1.4 46 46 A c E - B 0 36A 0 -32,-1.9 -40,-1.0 -2,-0.3 2,-0.5 -0.553 39.3-158.7 -77.5 133.8 20.6 14.4 -0.2 47 47 A W E -AB 5 35A 60 -12,-2.9 -12,-2.3 -2,-0.3 2,-0.4 -0.949 7.1-158.2-112.9 129.3 19.5 10.8 -0.6 48 48 A d E -AB 4 34A 0 -44,-3.0 -44,-1.7 -2,-0.5 2,-0.5 -0.866 10.3-138.0-113.3 145.9 16.8 10.0 -3.2 49 49 A I E S- B 0 33A 37 -16,-2.8 -17,-2.6 -2,-0.4 -16,-0.9 -0.861 83.4 -5.7-102.8 124.5 14.4 7.1 -3.5 50 50 A E E S- 0 0 100 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.931 79.2-176.8 60.4 53.5 13.9 5.5 -7.0 51 51 A L E -A 2 0A 0 -49,-2.8 -49,-1.4 -3,-0.4 -1,-0.2 -0.680 29.8-112.4 -83.2 130.1 15.9 8.0 -9.0 52 52 A P > - 0 0 32 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.251 25.4-117.4 -60.2 151.6 15.8 7.4 -12.8 53 53 A D T 3 S+ 0 0 123 1,-0.3 4,-0.1 3,-0.0 -2,-0.0 0.398 105.5 70.5 -78.0 4.5 19.1 6.3 -14.3 54 54 A N T 3 S+ 0 0 136 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.515 87.7 81.3 -92.2 -3.0 19.6 9.3 -16.6 55 55 A V S < S- 0 0 11 -3,-1.5 -4,-0.0 -26,-0.1 -26,-0.0 -0.847 90.2-110.8-102.0 134.0 20.2 11.4 -13.5 56 56 A P - 0 0 81 0, 0.0 -49,-2.6 0, 0.0 2,-0.3 -0.291 30.6-166.5 -66.9 146.1 23.7 11.3 -12.0 57 57 A I B -C 6 0B 41 -51,-0.3 2,-0.4 -4,-0.1 -51,-0.2 -0.853 34.9 -89.9-125.4 161.3 24.5 9.7 -8.6 58 58 A R + 0 0 41 -53,-2.5 -53,-0.3 -2,-0.3 -46,-0.1 -0.596 52.5 175.7 -71.8 123.4 27.5 9.9 -6.3 59 59 A V - 0 0 67 -2,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.792 42.3 -64.2-122.9 167.9 29.9 7.0 -7.3 60 60 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.217 96.0 56.9 -55.0 141.7 33.4 6.2 -6.0 61 61 A G S S- 0 0 56 -3,-0.1 2,-0.3 2,-0.0 -50,-0.0 -0.828 89.8 -41.2 132.0-168.6 36.0 8.8 -6.7 62 62 A K - 0 0 159 -2,-0.3 2,-0.4 -50,-0.0 -52,-0.1 -0.705 45.9-117.9-102.1 146.9 36.5 12.5 -6.0 63 63 A a 0 0 65 -2,-0.3 -52,-0.2 1,-0.1 -51,-0.1 -0.688 360.0 360.0 -74.4 126.4 34.1 15.4 -6.2 64 64 A H 0 0 136 -54,-2.7 -54,-0.3 -2,-0.4 -53,-0.2 0.130 360.0 360.0-146.2 360.0 35.4 17.7 -8.9