==== 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 12-JUN-05 1ZYV . 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 . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4095.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 37 56.1 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 24.2 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 1.5 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 . 5 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.5 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 1 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 . 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 N 0 0 158 0, 0.0 54,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 151.3 19.3 -0.2 -13.5 2 2 A S + 0 0 88 1,-0.1 53,-2.5 52,-0.1 2,-0.3 0.860 360.0 16.1 -58.8 -39.2 16.7 2.4 -14.7 3 3 A V E +A 54 0A 51 51,-0.2 2,-0.3 52,-0.1 -1,-0.1 -0.955 68.2 178.3-136.1 155.6 16.5 3.8 -11.2 4 4 A R E -A 53 0A 62 49,-1.4 49,-2.5 -2,-0.3 2,-0.5 -0.993 30.8-116.9-155.2 155.3 18.5 3.7 -8.0 5 5 A D E + 0 0 82 -2,-0.3 2,-0.3 47,-0.2 46,-0.2 -0.839 62.6 107.8 -93.8 127.2 18.6 5.0 -4.4 6 6 A A E S-A 50 0A 12 44,-1.6 44,-3.1 -2,-0.5 2,-0.5 -0.983 73.0 -56.0-177.0-179.1 21.7 7.1 -3.8 7 7 A Y E -A 49 0A 5 53,-0.3 53,-2.4 -2,-0.3 42,-0.2 -0.693 54.9-129.7 -77.0 125.0 23.3 10.5 -3.2 8 8 A I B -C 59 0B 2 40,-1.2 8,-0.7 -2,-0.5 51,-0.3 -0.523 34.2-171.1 -73.4 145.8 22.3 12.7 -6.2 9 9 A A B -D 15 0C 2 49,-2.2 6,-0.2 6,-0.2 2,-0.1 -0.880 20.2-120.1-135.2 167.8 25.4 14.4 -7.6 10 10 A D > - 0 0 49 4,-1.6 3,-1.4 -2,-0.3 4,-0.1 -0.225 51.3 -81.5 -92.8-170.1 26.4 17.0 -10.1 11 11 A S T 3 S+ 0 0 100 1,-0.3 48,-0.0 2,-0.1 -1,-0.0 0.468 127.9 59.9 -74.5 0.0 28.6 16.5 -13.2 12 12 A H T 3 S- 0 0 77 2,-0.2 54,-2.5 54,-0.1 -1,-0.3 0.230 117.7-106.9-109.9 12.0 31.7 16.7 -11.1 13 13 A N S < S+ 0 0 31 -3,-1.4 2,-0.4 1,-0.2 -2,-0.1 0.877 74.4 141.3 63.0 40.9 30.8 13.8 -8.8 14 14 A a - 0 0 14 51,-0.1 -4,-1.6 -4,-0.1 -1,-0.2 -0.932 48.4-129.1-115.6 136.2 30.0 16.1 -5.9 15 15 A V B -D 9 0C 35 -2,-0.4 2,-0.7 -6,-0.2 -6,-0.2 -0.284 24.2-113.6 -75.0 166.0 27.1 15.5 -3.5 16 16 A Y - 0 0 80 -8,-0.7 32,-2.0 32,-0.2 -8,-0.1 -0.920 32.1-138.8-102.1 112.6 24.6 18.3 -2.8 17 17 A E - 0 0 147 -2,-0.7 2,-0.3 30,-0.2 30,-0.1 -0.284 23.6-159.1 -67.5 159.4 25.0 19.3 0.9 18 18 A b + 0 0 16 21,-0.2 3,-0.1 1,-0.1 29,-0.1 -0.986 37.0 180.0-145.9 154.2 21.9 20.0 2.8 19 19 A A S S+ 0 0 82 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.499 82.1 42.1-120.8 -20.4 20.5 21.7 5.9 20 20 A R > - 0 0 149 1,-0.1 4,-1.1 17,-0.0 -1,-0.3 -0.976 66.2-139.5-133.1 145.4 16.8 20.7 5.4 21 21 A N H > S+ 0 0 80 -2,-0.3 4,-2.2 1,-0.2 3,-0.3 0.891 106.6 59.5 -66.1 -38.2 15.1 17.4 4.4 22 22 A E H > S+ 0 0 114 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.852 97.9 58.2 -58.7 -38.2 12.7 19.5 2.3 23 23 A Y H > S+ 0 0 87 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.925 110.5 44.2 -57.8 -44.0 15.5 20.9 0.2 24 24 A c H X S+ 0 0 0 -4,-1.1 4,-2.9 -3,-0.3 5,-0.3 0.863 109.7 53.0 -71.4 -38.5 16.4 17.3 -0.7 25 25 A N H X S+ 0 0 53 -4,-2.2 4,-2.5 11,-0.3 5,-0.2 0.927 113.7 45.2 -63.3 -41.5 12.9 16.1 -1.4 26 26 A D H X S+ 0 0 74 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.947 114.7 47.3 -64.7 -49.3 12.4 19.0 -3.8 27 27 A L H < S+ 0 0 18 -4,-2.4 4,-0.5 -5,-0.2 -2,-0.2 0.909 116.1 44.9 -58.6 -45.6 15.8 18.6 -5.4 28 28 A d H ><>S+ 0 0 0 -4,-2.9 5,-2.3 1,-0.2 3,-0.8 0.936 114.3 46.0 -67.1 -48.2 15.3 14.8 -5.8 29 29 A T H ><5S+ 0 0 54 -4,-2.5 3,-1.6 -5,-0.3 -2,-0.2 0.833 106.3 57.6 -67.7 -32.6 11.7 14.9 -7.1 30 30 A K T 3<5S+ 0 0 135 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.686 107.3 52.1 -71.4 -13.5 12.4 17.7 -9.6 31 31 A N T < 5S- 0 0 62 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.206 132.5 -89.4-103.8 13.2 15.0 15.4 -11.1 32 32 A G T < 5S+ 0 0 48 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.309 82.4 132.5 101.8 -9.8 12.6 12.4 -11.4 33 33 A A < - 0 0 10 -5,-2.3 -1,-0.3 -6,-0.2 19,-0.2 -0.238 60.4-126.8 -73.6 165.0 13.0 10.7 -8.1 34 34 A K S S- 0 0 152 17,-2.6 2,-0.3 1,-0.3 18,-0.1 0.863 81.1 -33.3 -77.4 -39.4 10.1 9.5 -5.9 35 35 A S E -B 51 0A 37 16,-0.9 16,-2.9 -7,-0.1 2,-0.3 -0.953 58.7-158.8-167.1 177.9 11.3 11.3 -2.8 36 36 A G E -B 50 0A 7 -2,-0.3 -11,-0.3 14,-0.2 2,-0.3 -0.987 3.3-169.2-165.7 163.8 14.4 12.4 -1.0 37 37 A Y E -B 49 0A 96 12,-2.1 12,-2.9 -2,-0.3 2,-0.4 -0.971 33.3 -91.6-155.1 165.7 15.8 13.5 2.4 38 38 A b E -B 48 0A 5 -2,-0.3 2,-0.6 10,-0.2 10,-0.2 -0.703 28.1-155.1 -87.9 129.6 18.9 15.0 3.9 39 39 A Q E +B 47 0A 33 8,-2.2 8,-2.2 -2,-0.4 -21,-0.2 -0.920 13.5 179.8-104.0 114.7 21.6 12.7 5.2 40 40 A W S S+ 0 0 135 -2,-0.6 2,-0.3 1,-0.2 6,-0.3 0.608 81.1 25.6 -87.2 -13.9 23.7 14.4 8.0 41 41 A V S S+ 0 0 118 4,-0.2 2,-0.3 6,-0.1 -1,-0.2 -0.983 83.8 113.2-145.3 143.2 25.7 11.2 8.2 42 42 A G S > S- 0 0 42 -2,-0.3 3,-1.5 -3,-0.1 4,-0.1 -0.979 76.3 -50.9 174.3-174.7 26.3 8.5 5.6 43 43 A K T 3 S+ 0 0 172 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.812 138.4 22.1 -51.3 -36.4 28.7 6.8 3.2 44 44 A Y T 3 S- 0 0 78 1,-0.5 -1,-0.3 3,-0.0 2,-0.1 0.100 113.5-115.9-120.5 20.7 30.0 10.2 2.0 45 45 A G S < S+ 0 0 29 -3,-1.5 -1,-0.5 2,-0.1 -4,-0.2 -0.472 75.9 12.7 82.2-154.0 28.9 12.4 4.8 46 46 A N S S+ 0 0 39 -6,-0.3 2,-0.3 -2,-0.1 -6,-0.2 -0.326 84.5 111.6 -61.7 133.3 26.3 15.2 4.5 47 47 A G E - B 0 39A 0 -8,-2.2 -8,-2.2 -30,-0.1 2,-0.3 -0.877 66.0 -76.0 169.6 158.8 24.3 15.2 1.4 48 48 A c E - B 0 38A 0 -32,-2.0 -40,-1.2 -2,-0.3 2,-0.5 -0.530 37.9-156.7 -73.7 134.2 20.9 14.7 -0.3 49 49 A W E -AB 7 37A 58 -12,-2.9 -12,-2.1 -2,-0.3 2,-0.3 -0.950 9.2-157.8-113.6 128.9 19.7 11.1 -0.7 50 50 A d E -AB 6 36A 0 -44,-3.1 -44,-1.6 -2,-0.5 2,-0.5 -0.841 10.7-137.5-111.1 146.8 17.2 10.3 -3.4 51 51 A I E S- B 0 35A 37 -16,-2.9 -17,-2.6 -2,-0.3 -16,-0.9 -0.887 84.3 -8.7-103.0 124.3 14.8 7.4 -3.7 52 52 A E E S- 0 0 96 -2,-0.5 -1,-0.2 -19,-0.2 -47,-0.2 0.934 79.6-175.6 55.9 56.1 14.4 5.9 -7.2 53 53 A L E -A 4 0A 0 -49,-2.5 -49,-1.4 -3,-0.3 -1,-0.2 -0.696 29.8-111.5 -83.5 127.4 16.4 8.5 -9.1 54 54 A P E > -A 3 0A 29 0, 0.0 3,-1.7 0, 0.0 -51,-0.2 -0.247 23.6-119.4 -57.7 145.7 16.4 7.9 -12.9 55 55 A D T 3 S+ 0 0 97 -53,-2.5 -52,-0.1 1,-0.3 4,-0.1 0.323 105.6 73.0 -74.4 9.4 19.8 6.9 -14.4 56 56 A N T 3 S+ 0 0 135 -54,-0.2 -1,-0.3 2,-0.1 -53,-0.1 0.473 89.9 74.2 -95.4 -3.2 20.1 9.9 -16.7 57 57 A V S < S- 0 0 15 -3,-1.7 -47,-0.1 -26,-0.1 -4,-0.0 -0.902 92.3-110.4-108.8 136.0 20.8 11.9 -13.6 58 58 A P - 0 0 59 0, 0.0 -49,-2.2 0, 0.0 2,-0.3 -0.240 28.4-165.4 -67.1 151.0 24.2 11.6 -11.8 59 59 A I B -C 8 0B 54 -51,-0.3 2,-0.4 -4,-0.1 -51,-0.2 -0.907 34.5 -91.5-130.1 158.4 24.8 9.9 -8.4 60 60 A K + 0 0 25 -53,-2.4 -53,-0.3 -2,-0.3 -46,-0.1 -0.574 53.6 170.9 -73.7 126.7 27.8 10.1 -6.2 61 61 A G - 0 0 19 -2,-0.4 -1,-0.0 1,-0.1 0, 0.0 -0.744 43.6 -56.3-128.0 176.9 30.2 7.3 -6.9 62 62 A P S S+ 0 0 121 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.245 97.5 58.3 -54.5 138.9 33.8 6.3 -5.8 63 63 A G S S- 0 0 58 -3,-0.1 2,-0.1 2,-0.0 -2,-0.0 -0.606 88.3 -55.5 126.2 172.7 36.3 9.0 -6.6 64 64 A K - 0 0 155 -2,-0.2 2,-0.6 1,-0.1 -3,-0.1 -0.400 44.0-111.8 -87.8 162.7 36.8 12.7 -5.8 65 65 A a 0 0 70 -2,-0.1 -52,-0.2 -5,-0.0 -51,-0.1 -0.845 360.0 360.0 -89.5 119.5 34.5 15.6 -6.2 66 66 A H 0 0 147 -54,-2.5 -54,-0.1 -2,-0.6 -52,-0.0 -0.353 360.0 360.0-121.7 360.0 36.2 17.7 -8.9