==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-OCT-11 2LKB . COMPND 2 MOLECULE: NEUROTOXIN MEUNATX-5; . SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS EUPEUS; . AUTHOR S.ZHU,S.PEIGNEUR,B.GAO,X.LU,C.CAO,J.TYTGAT . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4834.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 23 34.8 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 . 9 13.6 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 . 1 1.5 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 . 1 1.5 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 . 5 7.6 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+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 1 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 . 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 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 A 0 0 68 0, 0.0 2,-0.3 0, 0.0 51,-0.3 0.000 360.0 360.0 360.0 -24.7 -7.0 9.0 6.8 2 2 A R - 0 0 134 49,-0.1 2,-0.3 51,-0.1 49,-0.2 -0.931 360.0-111.5-136.7 161.8 -4.6 6.1 6.5 3 3 A D B -A 50 0A 25 47,-1.8 47,-1.4 -2,-0.3 56,-0.0 -0.729 23.4-173.8 -95.1 143.4 -4.2 3.1 4.1 4 4 A A S S- 0 0 16 -2,-0.3 35,-0.2 45,-0.2 -1,-0.2 0.870 82.0 -2.7 -99.8 -65.0 -4.7 -0.5 5.5 5 5 A Y S S+ 0 0 97 42,-0.1 43,-1.6 44,-0.1 8,-0.7 0.392 117.7 85.3-109.1 0.9 -3.9 -3.0 2.7 6 6 A I + 0 0 11 41,-0.2 44,-0.3 6,-0.2 6,-0.1 -0.837 35.2 160.4-106.7 142.0 -3.0 -0.5 -0.0 7 7 A A + 0 0 13 -2,-0.4 -1,-0.1 4,-0.3 5,-0.1 0.521 61.9 65.4-129.1 -22.7 0.4 1.2 -0.5 8 8 A K S S- 0 0 66 3,-0.6 5,-0.1 1,-0.1 -1,-0.1 -0.716 94.0 -95.7-104.0 157.0 0.2 2.4 -4.1 9 9 A P S S- 0 0 99 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.827 101.1 -20.4 -34.0-110.9 -2.2 5.0 -5.6 10 10 A H S S+ 0 0 129 -3,-0.1 2,-0.3 2,-0.1 -2,-0.0 0.527 128.3 82.9 -85.5 -2.8 -5.2 3.4 -7.1 11 11 A N S S- 0 0 92 54,-0.1 -3,-0.6 55,-0.0 -4,-0.3 -0.723 71.2-143.0-100.3 151.5 -3.3 0.1 -7.3 12 12 A a - 0 0 20 -2,-0.3 2,-0.4 -6,-0.1 -6,-0.2 -0.672 27.8 -94.5-108.3 166.2 -2.9 -2.4 -4.5 13 13 A V - 0 0 6 -8,-0.7 3,-0.2 -2,-0.2 33,-0.1 -0.630 24.0-141.8 -81.0 133.0 0.1 -4.5 -3.5 14 14 A Y S S- 0 0 153 -2,-0.4 32,-0.4 1,-0.2 -1,-0.2 0.927 83.7 -26.9 -60.7 -41.4 -0.1 -8.1 -4.9 15 15 A E - 0 0 86 30,-0.2 -1,-0.2 -3,-0.1 2,-0.2 -0.436 63.1-148.4-175.2 93.1 1.4 -9.5 -1.7 16 16 A b - 0 0 0 -3,-0.2 31,-0.2 30,-0.2 25,-0.1 -0.473 24.6-173.5 -68.6 134.5 3.7 -7.5 0.6 17 17 A F - 0 0 81 1,-0.3 7,-0.2 -2,-0.2 21,-0.1 -0.147 46.0 -23.9-109.7-152.6 6.2 -9.8 2.3 18 18 A D > - 0 0 119 1,-0.2 3,-0.8 -2,-0.1 5,-0.4 -0.294 56.4-133.7 -57.6 139.2 8.7 -9.3 5.1 19 19 A A G > S+ 0 0 39 1,-0.2 3,-2.7 19,-0.2 -1,-0.2 0.385 80.7 108.9 -77.4 9.0 9.7 -5.6 5.2 20 20 A F G 3 S+ 0 0 194 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.929 84.8 41.7 -52.0 -42.9 13.4 -6.8 5.4 21 21 A S G < S- 0 0 81 -3,-0.8 -1,-0.3 1,-0.1 -2,-0.1 0.385 112.2-126.1 -84.7 7.1 13.8 -5.5 1.9 22 22 A S <> + 0 0 62 -3,-2.7 4,-3.2 1,-0.1 5,-0.2 0.824 62.7 146.1 54.4 27.1 11.7 -2.4 2.9 23 23 A Y H > S+ 0 0 94 -5,-0.4 4,-1.7 2,-0.2 5,-0.1 0.976 74.0 35.1 -60.2 -52.8 9.5 -3.3 -0.1 24 24 A c H > S+ 0 0 1 2,-0.2 4,-1.9 1,-0.2 3,-0.4 0.976 122.5 45.5 -66.4 -51.8 6.3 -2.1 1.6 25 25 A N H > S+ 0 0 50 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.896 106.9 62.1 -58.6 -36.2 8.1 0.7 3.4 26 26 A G H X S+ 0 0 13 -4,-3.2 4,-1.1 2,-0.2 -1,-0.2 0.931 103.3 48.5 -57.1 -43.4 9.8 1.6 0.1 27 27 A V H >< S+ 0 0 33 -4,-1.7 3,-0.7 -3,-0.4 4,-0.4 0.961 117.0 40.9 -63.1 -47.1 6.4 2.3 -1.5 28 28 A d H >< S+ 0 0 4 -4,-1.9 3,-1.1 1,-0.2 5,-0.5 0.789 104.7 69.9 -70.5 -24.8 5.4 4.5 1.5 29 29 A T H >< S+ 0 0 82 -4,-2.9 3,-2.0 -5,-0.3 -1,-0.2 0.830 79.5 75.8 -63.2 -30.4 9.0 6.0 1.5 30 30 A K T << S+ 0 0 159 -4,-1.1 -1,-0.2 -3,-0.7 -2,-0.2 0.868 83.6 67.0 -51.9 -33.4 8.3 7.8 -1.8 31 31 A N T < S- 0 0 109 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.873 110.4-124.5 -56.5 -33.7 6.2 10.3 0.2 32 32 A G S < S+ 0 0 66 -3,-2.0 -2,-0.1 -4,-0.4 -3,-0.1 0.460 96.0 15.6 101.3 2.6 9.5 11.4 1.9 33 33 A A S S+ 0 0 78 -5,-0.5 -4,-0.1 1,-0.1 -3,-0.1 0.247 87.6 121.5-174.0 -26.7 8.2 10.7 5.4 34 34 A K - 0 0 30 -6,-0.3 2,-0.4 -5,-0.1 -2,-0.2 -0.243 50.7-149.6 -52.7 137.9 5.0 8.6 5.1 35 35 A S E +B 51 0A 78 16,-1.3 16,-3.2 -4,-0.1 2,-0.3 -0.943 23.6 162.2-118.2 135.1 5.6 5.3 7.1 36 36 A G E -B 50 0A 8 -2,-0.4 14,-0.3 14,-0.3 2,-0.3 -0.966 15.2-163.6-144.4 162.1 4.0 2.0 6.2 37 37 A Y E -B 49 0A 92 12,-2.0 12,-4.0 -2,-0.3 2,-0.6 -0.890 30.0 -99.2-140.7 169.9 4.6 -1.7 7.0 38 38 A b E +B 48 0A 30 -2,-0.3 10,-0.2 10,-0.2 -19,-0.2 -0.826 48.5 152.6 -99.1 124.4 3.5 -5.1 5.6 39 39 A Q E -B 47 0A 72 8,-3.1 8,-1.2 -2,-0.6 2,-0.4 -0.101 50.9 -55.2-119.9-139.9 0.5 -6.9 7.3 40 40 A I E -B 46 0A 100 6,-0.3 6,-0.3 1,-0.1 -1,-0.1 -0.870 33.2-133.0-111.0 142.9 -2.1 -9.3 6.0 41 41 A L - 0 0 68 4,-1.0 5,-0.2 -2,-0.4 -1,-0.1 0.898 51.8-111.4 -58.7 -37.3 -4.4 -8.7 3.0 42 42 A G S S+ 0 0 49 3,-0.4 -1,-0.1 1,-0.1 3,-0.1 -0.407 95.5 19.6 137.8 -59.3 -7.3 -9.9 5.2 43 43 A T S S- 0 0 117 1,-0.4 2,-0.3 3,-0.1 -1,-0.1 0.810 130.7 -6.0-103.7 -70.6 -8.4 -13.2 3.6 44 44 A Y S S+ 0 0 195 2,-0.1 -1,-0.4 -3,-0.1 2,-0.1 -0.952 111.3 17.5-128.4 148.9 -5.5 -14.6 1.4 45 45 A G S S- 0 0 38 -2,-0.3 -4,-1.0 -3,-0.1 -3,-0.4 -0.443 90.4 -68.3 89.2-168.2 -2.2 -13.0 0.5 46 46 A N E - B 0 40A 42 -32,-0.4 2,-0.3 -6,-0.3 -6,-0.3 -0.797 38.4-148.7-120.9 165.3 -0.5 -10.1 2.3 47 47 A G E - B 0 39A 0 -8,-1.2 -8,-3.1 -2,-0.3 2,-0.4 -0.970 12.7-127.5-134.9 151.5 -1.5 -6.4 2.5 48 48 A c E - B 0 38A 0 -43,-1.6 2,-0.5 -2,-0.3 -10,-0.2 -0.786 17.5-152.4 -99.5 140.6 0.6 -3.1 2.9 49 49 A W E - B 0 37A 42 -12,-4.0 -12,-2.0 -2,-0.4 2,-0.4 -0.934 13.2-177.2-113.4 128.2 -0.2 -0.6 5.7 50 50 A d E -AB 3 36A 1 -47,-1.4 -47,-1.8 -2,-0.5 2,-0.4 -0.975 8.3-157.9-126.1 135.8 0.6 3.1 5.2 51 51 A I E + B 0 35A 87 -16,-3.2 -16,-1.3 -2,-0.4 2,-0.2 -0.931 39.8 91.5-117.2 136.5 0.2 5.8 7.8 52 52 A A - 0 0 31 -2,-0.4 -2,-0.1 -51,-0.3 -49,-0.0 -0.879 62.9-113.3 162.2 168.7 -0.2 9.6 7.2 53 53 A L - 0 0 132 -2,-0.2 -51,-0.1 -51,-0.1 -2,-0.0 -0.585 36.2-173.2-129.2 74.0 -2.9 12.2 6.6 54 54 A P - 0 0 63 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.260 56.1 -69.6 -49.7-174.0 -2.5 13.5 3.0 55 55 A D S S- 0 0 157 1,-0.2 2,-0.3 2,-0.1 -2,-0.0 0.915 96.5 -81.0 -52.1 -39.1 -4.6 16.5 1.9 56 56 A N S S+ 0 0 124 1,-0.2 -1,-0.2 -55,-0.0 -3,-0.0 -0.958 97.7 88.6 160.0-174.8 -7.6 14.1 2.1 57 57 A V + 0 0 89 -2,-0.3 -1,-0.2 -3,-0.1 3,-0.2 0.993 45.7 169.4 57.1 68.6 -9.4 11.4 0.1 58 58 A P + 0 0 42 0, 0.0 2,-0.5 0, 0.0 -55,-0.1 0.983 64.3 14.4 -75.8 -65.1 -7.4 8.4 1.5 59 59 A I + 0 0 75 1,-0.1 -2,-0.1 -57,-0.1 -49,-0.1 -0.952 55.2 167.7-117.3 125.8 -9.3 5.3 0.3 60 60 A R + 0 0 122 -2,-0.5 -1,-0.1 -3,-0.2 -50,-0.0 0.364 66.4 57.4-113.8 1.7 -12.0 5.7 -2.5 61 61 A I S S- 0 0 55 1,-0.0 4,-0.0 2,-0.0 -1,-0.0 -0.944 92.8-106.8-132.1 155.2 -12.4 2.0 -3.2 62 62 A P S S- 0 0 132 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 0.510 73.5 -90.9 -57.4 -0.4 -13.3 -1.1 -1.0 63 63 A G S S+ 0 0 30 1,-0.3 2,-0.4 -59,-0.0 -4,-0.0 0.405 89.9 133.1 102.4 -1.4 -9.6 -2.0 -1.3 64 64 A K - 0 0 172 2,-0.0 -1,-0.3 -52,-0.0 2,-0.3 -0.689 36.2-167.6 -85.2 130.4 -10.2 -4.1 -4.4 65 65 A a 0 0 29 -2,-0.4 -54,-0.1 -3,-0.1 -55,-0.0 -0.799 360.0 360.0-115.0 159.0 -7.6 -3.4 -7.2 66 66 A H 0 0 252 -2,-0.3 -2,-0.0 0, 0.0 -55,-0.0 -0.296 360.0 360.0 -67.0 360.0 -7.7 -4.5 -10.9