==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 20-SEP-11 2LJM . COMPND 2 MOLECULE: BETA-MAMMAL TOXIN CSS2; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SUFFUSUS SUFFUSUS; . AUTHOR F.DEL RIO-PORTILLA,A.L.SAUCEDO,G.CORZO,M.DELEPIERRE,L.D.POSS . 82 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7335.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 23 28.0 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 . 8 9.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.2 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 . 9 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.2 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 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 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 . 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 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 M 0 0 235 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 39.6 10.0 10.1 -8.0 2 2 A R + 0 0 251 3,-0.0 2,-0.4 0, 0.0 3,-0.1 -0.963 360.0 59.8-145.6 160.9 9.4 7.1 -5.8 3 3 A G + 0 0 29 -2,-0.3 3,-0.1 1,-0.1 0, 0.0 -0.982 21.7 144.4 129.4-126.7 9.5 6.1 -2.1 4 4 A S + 0 0 116 -2,-0.4 2,-0.9 1,-0.2 -1,-0.1 0.796 40.6 141.2 53.0 29.2 7.4 7.5 0.7 5 5 A H + 0 0 178 -3,-0.1 2,-0.2 2,-0.0 -1,-0.2 -0.775 25.8 112.8-105.8 88.4 7.3 4.0 2.1 6 6 A H - 0 0 124 -2,-0.9 2,-0.3 -3,-0.1 -3,-0.0 -0.783 45.9-142.8-141.4-175.8 7.6 4.3 5.8 7 7 A H - 0 0 172 -2,-0.2 -2,-0.0 2,-0.0 0, 0.0 -0.987 10.2-162.4-156.7 146.4 5.7 3.8 9.1 8 8 A H + 0 0 158 -2,-0.3 2,-0.4 2,-0.0 -2,-0.0 -0.412 54.9 110.0-128.1 56.4 5.4 5.4 12.5 9 9 A H - 0 0 144 60,-0.0 2,-0.5 61,-0.0 3,-0.1 -0.984 36.1-179.7-136.7 124.4 3.8 2.7 14.7 10 10 A H + 0 0 135 -2,-0.4 3,-0.1 1,-0.1 2,-0.1 -0.888 58.8 6.4-127.1 101.1 5.5 0.8 17.5 11 11 A G - 0 0 54 -2,-0.5 -1,-0.1 1,-0.1 58,-0.1 -0.059 68.8-109.0 109.2 148.7 3.4 -1.8 19.3 12 12 A S S S+ 0 0 120 1,-0.1 2,-1.6 -2,-0.1 -1,-0.1 -0.055 72.1 126.7-101.1 30.9 -0.0 -3.3 18.8 13 13 A I - 0 0 142 -3,-0.1 -1,-0.1 2,-0.0 -3,-0.1 -0.520 44.1-168.7 -88.9 69.5 -1.5 -1.5 21.9 14 14 A E + 0 0 113 -2,-1.6 -2,-0.1 1,-0.2 -3,-0.0 -0.307 36.3 120.6 -60.2 138.1 -4.4 0.1 20.2 15 15 A G - 0 0 34 2,-0.0 -1,-0.2 -2,-0.0 3,-0.1 0.278 35.0-170.7-164.0 -45.7 -6.2 2.7 22.3 16 16 A R + 0 0 179 1,-0.2 2,-0.2 50,-0.1 50,-0.2 0.831 42.2 150.3 38.0 41.6 -6.3 6.1 20.7 17 17 A K - 0 0 151 1,-0.2 50,-0.2 51,-0.1 -1,-0.2 -0.680 50.5 -95.1-102.3 157.2 -7.6 7.3 24.0 18 18 A E + 0 0 78 -2,-0.2 2,-0.2 -3,-0.1 47,-0.2 0.110 49.0 163.4 -57.2 179.1 -7.1 10.7 25.7 19 19 A G E -A 64 0A 2 45,-2.3 45,-0.8 53,-0.1 53,-0.1 -0.863 39.3 -71.8 169.1 157.0 -4.4 11.4 28.2 20 20 A Y E -A 63 0A 45 -2,-0.2 43,-0.1 43,-0.2 52,-0.1 -0.084 37.4-124.9 -59.2 163.3 -2.3 14.0 30.0 21 21 A L + 0 0 11 41,-0.6 52,-0.1 50,-0.1 -1,-0.1 0.163 59.6 144.0 -96.7 17.0 0.3 16.1 28.2 22 22 A V - 0 0 6 50,-0.1 50,-0.4 1,-0.1 2,-0.1 -0.322 33.9-157.0 -59.7 134.7 3.0 15.0 30.6 23 23 A S - 0 0 63 5,-0.4 5,-0.2 48,-0.1 -1,-0.1 -0.415 24.9-119.5-105.2-177.4 6.4 14.5 29.0 24 24 A K S S+ 0 0 177 -2,-0.1 -1,-0.1 3,-0.1 -2,-0.0 0.685 99.1 74.4 -95.3 -23.4 9.5 12.5 29.9 25 25 A S S S+ 0 0 114 1,-0.0 -1,-0.1 2,-0.0 -3,-0.0 0.980 119.3 1.9 -51.9 -74.1 11.8 15.6 30.1 26 26 A T S S- 0 0 131 2,-0.1 -2,-0.1 0, 0.0 -4,-0.0 0.971 87.9-137.8 -79.8 -73.9 10.6 17.0 33.4 27 27 A G + 0 0 23 1,-0.3 2,-0.3 55,-0.0 -3,-0.1 0.787 58.1 78.1 110.6 63.0 7.9 14.7 34.7 28 28 A a - 0 0 59 -5,-0.2 -5,-0.4 54,-0.1 -1,-0.3 -0.973 49.4-149.7-178.0 172.1 5.0 16.6 36.1 29 29 A K - 0 0 42 -2,-0.3 2,-0.5 -7,-0.1 52,-0.1 -0.792 7.4-156.9-164.7 116.5 1.8 18.5 35.4 30 30 A Y - 0 0 185 -2,-0.2 32,-0.2 50,-0.1 31,-0.1 -0.841 30.4-112.3-100.7 129.6 0.2 21.4 37.3 31 31 A E - 0 0 103 -2,-0.5 30,-0.1 30,-0.1 26,-0.1 -0.318 40.2-107.4 -59.1 133.4 -3.5 22.1 36.8 32 32 A b - 0 0 22 26,-0.1 -1,-0.1 2,-0.1 6,-0.0 0.068 27.6-109.7 -53.5 171.7 -4.2 25.4 35.1 33 33 A L S S+ 0 0 160 4,-0.0 2,-0.1 2,-0.0 -1,-0.1 0.996 95.0 26.0 -69.4 -74.1 -5.6 28.3 37.0 34 34 A K S S- 0 0 127 3,-0.1 2,-1.2 1,-0.0 3,-0.4 -0.442 86.7-109.0 -89.0 165.1 -9.1 28.7 35.7 35 35 A L S S- 0 0 132 1,-0.2 24,-0.1 -2,-0.1 23,-0.1 -0.654 103.1 -9.0 -96.2 79.1 -11.3 25.9 34.2 36 36 A G S S+ 0 0 47 -2,-1.2 -1,-0.2 22,-0.1 3,-0.0 0.793 100.6 111.4 102.9 39.5 -11.4 26.9 30.5 37 37 A D S S+ 0 0 121 -3,-0.4 2,-0.3 0, 0.0 -2,-0.1 0.006 73.1 41.5-129.4 26.0 -9.8 30.3 30.5 38 38 A N - 0 0 54 -4,-0.1 19,-0.2 -5,-0.0 3,-0.1 -0.977 62.7-135.9-162.4 168.0 -6.5 29.5 28.7 39 39 A D > + 0 0 118 -2,-0.3 4,-2.7 1,-0.1 5,-0.3 -0.000 69.2 112.7-121.1 26.1 -5.0 27.6 25.8 40 40 A Y H > S+ 0 0 74 1,-0.2 4,-0.9 2,-0.2 -1,-0.1 0.763 77.4 55.2 -69.3 -25.1 -2.0 26.2 27.6 41 41 A c H 4 S+ 0 0 1 2,-0.2 4,-0.5 -3,-0.1 -1,-0.2 0.789 114.2 39.4 -77.5 -29.2 -3.4 22.7 27.3 42 42 A L H >4 S+ 0 0 64 -3,-0.2 3,-0.9 2,-0.2 -2,-0.2 0.925 112.0 52.5 -84.6 -52.1 -3.7 23.1 23.5 43 43 A R H >X S+ 0 0 155 -4,-2.7 4,-0.8 1,-0.3 3,-0.7 0.805 111.7 50.4 -54.1 -30.4 -0.5 24.9 22.8 44 44 A E T 3< S+ 0 0 55 -4,-0.9 4,-0.5 -5,-0.3 -1,-0.3 0.775 112.6 45.3 -79.0 -27.9 1.3 22.1 24.7 45 45 A d T <4>S+ 0 0 0 -3,-0.9 5,-0.8 -4,-0.5 -1,-0.2 0.014 102.7 71.8-103.3 26.1 -0.5 19.4 22.7 46 46 A K T <45S+ 0 0 113 -3,-0.7 7,-0.2 3,-0.1 -2,-0.2 0.843 110.2 17.6-102.6 -61.2 0.1 21.1 19.4 47 47 A Q T <5S+ 0 0 168 -4,-0.8 -2,-0.1 1,-0.1 -3,-0.1 0.837 123.2 60.2 -81.9 -36.0 3.8 20.7 18.6 48 48 A Q T 5S- 0 0 105 -4,-0.5 -3,-0.2 -5,-0.3 3,-0.1 0.985 131.5 -4.0 -54.3 -70.5 4.4 17.9 21.1 49 49 A Y T 5S- 0 0 31 1,-0.3 2,-0.3 -5,-0.2 -3,-0.1 0.930 117.5 -68.2 -89.2 -69.9 2.0 15.4 19.6 50 50 A G < - 0 0 10 -5,-0.8 -1,-0.3 3,-0.2 -2,-0.1 -0.978 34.6 -94.7-172.6 179.2 0.2 17.1 16.7 51 51 A K S S+ 0 0 182 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.1 0.924 117.0 57.0 -76.4 -47.4 -2.3 19.7 15.6 52 52 A S S S+ 0 0 91 -6,-0.1 2,-0.5 -3,-0.1 -1,-0.2 0.796 90.8 90.7 -54.0 -29.0 -5.4 17.5 15.4 53 53 A S + 0 0 2 -7,-0.2 13,-0.2 -8,-0.2 -3,-0.2 -0.588 60.2 171.3 -74.6 119.4 -4.7 16.7 19.1 54 54 A G E -B 65 0A 14 11,-0.6 11,-1.3 -2,-0.5 2,-0.2 -0.218 11.3-176.1-110.6-158.3 -6.5 19.2 21.3 55 55 A G E -B 64 0A 7 9,-0.3 9,-0.3 -2,-0.1 2,-0.2 -0.737 8.6-153.8 163.6 147.3 -7.2 19.6 25.0 56 56 A Y E -B 63 0A 173 7,-1.8 7,-1.7 -2,-0.2 2,-1.6 -0.715 42.1 -84.4-128.5 179.3 -9.1 21.7 27.6 57 57 A b E -B 62 0A 3 -2,-0.2 5,-0.2 5,-0.2 7,-0.0 -0.565 55.4-170.2 -88.1 74.6 -8.8 22.7 31.2 58 58 A Y - 0 0 120 -2,-1.6 -26,-0.1 3,-0.7 -22,-0.1 0.013 38.7 -93.9 -57.4 170.4 -10.6 19.6 32.7 59 59 A A S S+ 0 0 77 1,-0.1 3,-0.1 -24,-0.1 -1,-0.1 0.956 123.6 34.3 -52.1 -58.3 -11.5 19.5 36.4 60 60 A F S S- 0 0 145 1,-0.2 2,-0.2 -29,-0.0 -1,-0.1 0.998 128.8 -54.3 -61.1 -74.6 -8.3 17.8 37.4 61 61 A A S S- 0 0 5 -30,-0.1 -3,-0.7 -5,-0.1 2,-0.7 -0.828 86.7 -28.2-153.2-169.8 -5.8 19.3 35.0 62 62 A c E - B 0 57A 0 -2,-0.2 2,-0.8 -5,-0.2 -41,-0.6 -0.342 60.8-165.4 -55.6 100.8 -5.0 19.9 31.4 63 63 A W E -AB 20 56A 69 -7,-1.7 -7,-1.8 -2,-0.7 2,-0.3 -0.825 2.6-162.8 -97.4 107.7 -6.8 17.0 29.7 64 64 A d E -AB 19 55A 0 -2,-0.8 -45,-2.3 -45,-0.8 -9,-0.3 -0.636 3.9-158.7 -90.3 146.8 -5.7 16.5 26.1 65 65 A T E + B 0 54A 37 -11,-1.3 -11,-0.6 -2,-0.3 -48,-0.1 -0.759 62.8 38.0-120.5 167.6 -7.7 14.5 23.6 66 66 A H S S+ 0 0 121 -2,-0.3 2,-0.3 -50,-0.2 -1,-0.2 0.956 76.7 166.4 58.1 53.9 -6.9 12.7 20.4 67 67 A L - 0 0 5 -50,-0.2 -1,-0.2 -3,-0.2 -47,-0.0 -0.737 31.0-124.0-102.1 150.3 -3.5 11.5 21.5 68 68 A Y - 0 0 122 -2,-0.3 3,-0.1 -52,-0.1 -51,-0.1 -0.048 33.0 -97.3 -78.7-174.3 -1.4 8.8 19.8 69 69 A E S S+ 0 0 55 1,-0.2 -1,-0.1 -53,-0.1 -60,-0.0 0.756 122.2 60.1 -77.2 -25.6 0.0 5.6 21.3 70 70 A Q S S+ 0 0 92 2,-0.1 -1,-0.2 -21,-0.0 -61,-0.0 0.766 80.0 110.8 -72.7 -26.0 3.4 7.3 22.0 71 71 A A - 0 0 21 -3,-0.1 2,-0.4 1,-0.1 -48,-0.1 -0.216 59.0-150.4 -52.1 133.8 1.6 9.9 24.2 72 72 A V - 0 0 52 -50,-0.4 2,-0.2 -53,-0.1 -50,-0.1 -0.911 12.4-169.5-114.3 138.6 2.6 9.5 27.8 73 73 A V - 0 0 61 -2,-0.4 -52,-0.0 -52,-0.1 -54,-0.0 -0.620 30.1-105.8-116.7 177.1 0.4 10.4 30.8 74 74 A W - 0 0 60 -2,-0.2 2,-2.0 2,-0.1 -53,-0.0 -0.803 26.1-158.5-109.9 91.3 1.0 10.6 34.6 75 75 A P + 0 0 108 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 -0.453 50.5 111.6 -69.8 81.3 -0.7 7.6 36.3 76 76 A L - 0 0 58 -2,-2.0 -2,-0.1 1,-0.1 5,-0.1 -0.981 64.4-104.8-151.2 160.2 -1.1 9.1 39.8 77 77 A P - 0 0 85 0, 0.0 2,-1.8 0, 0.0 -1,-0.1 0.190 64.4 -63.0 -69.8-165.2 -3.8 10.3 42.2 78 78 A N S S+ 0 0 145 2,-0.0 2,-0.2 0, 0.0 0, 0.0 -0.288 106.2 95.0 -81.3 53.1 -4.7 13.9 43.0 79 79 A K S S- 0 0 158 -2,-1.8 2,-0.3 1,-0.0 3,-0.1 -0.686 84.9 -66.5-130.9-175.7 -1.2 14.5 44.5 80 80 A T - 0 0 126 -2,-0.2 -50,-0.1 1,-0.1 -52,-0.0 -0.563 59.9 -98.2 -79.1 138.2 2.2 15.9 43.5 81 81 A a 0 0 32 -2,-0.3 -1,-0.1 1,-0.2 -53,-0.0 -0.173 360.0 360.0 -53.4 144.2 4.1 14.0 40.9 82 82 A N 0 0 178 -3,-0.1 -1,-0.2 -54,-0.0 -54,-0.1 0.717 360.0 360.0 -62.2 360.0 6.8 11.7 42.3