==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 24-JUL-98 1BMR . COMPND 2 MOLECULE: LQH III ALPHA-LIKE TOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: LEIURUS QUINQUESTRIATUS HEBRAEUS; . AUTHOR I.KRIMM,N.GILLES,P.SAUTIERE,M.STANKIEWICZ,M.PELHATE, . 67 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3940.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 37 55.2 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 . 15 22.4 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 . 1 1.5 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 . 3 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 14.9 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 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 . 0 0 0 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 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 V 0 0 122 0, 0.0 2,-0.2 0, 0.0 50,-0.0 0.000 360.0 360.0 360.0 162.6 7.8 9.9 5.5 2 2 A R E -A 52 0A 88 50,-3.3 50,-2.3 48,-0.1 49,-1.2 -0.623 360.0-169.2 -97.3 151.4 4.9 7.5 5.8 3 3 A D E +A 50 0A 94 -2,-0.2 2,-0.3 47,-0.2 47,-0.2 -0.972 41.2 120.7-130.6 125.3 4.9 3.9 6.9 4 4 A G E S-A 49 0A 11 45,-1.4 45,-2.1 -2,-0.4 2,-0.3 -0.940 71.8 -68.9-161.8-178.1 1.6 2.4 6.2 5 5 A Y E -A 48 0A 82 -2,-0.3 54,-1.3 43,-0.2 43,-0.3 -0.681 59.2-125.6 -76.9 133.3 -0.0 -0.4 4.2 6 6 A I E +A 47 0A 2 41,-0.9 41,-1.7 -2,-0.3 8,-1.1 -0.668 42.5 149.9 -91.3 147.5 0.3 0.6 0.5 7 7 A A - 0 0 4 50,-0.3 7,-0.2 6,-0.3 6,-0.1 -0.401 59.4 -81.5-134.9-151.0 -2.7 0.7 -1.8 8 8 A Q > - 0 0 93 5,-0.2 4,-1.0 -2,-0.2 50,-0.1 -0.872 60.5-109.1-125.7 145.0 -3.6 2.8 -4.8 9 9 A P T 4 S+ 0 0 69 0, 0.0 2,-1.7 0, 0.0 49,-0.3 0.435 95.2 97.4 -80.6 -1.8 -4.7 5.9 -3.1 10 10 A E T 4 S- 0 0 88 1,-0.2 56,-1.3 47,-0.1 54,-0.2 -0.195 117.7 -77.0 -86.4 46.8 -8.5 5.8 -3.7 11 11 A N T 4 S+ 0 0 10 -2,-1.7 -1,-0.2 47,-0.6 48,-0.2 0.912 103.0 120.3 65.6 45.9 -9.2 4.4 -0.3 12 12 A a < - 0 0 1 -4,-1.0 2,-0.3 46,-0.5 48,-0.3 -0.365 56.5-133.6-122.4-162.6 -8.1 1.0 -1.6 13 13 A V - 0 0 16 -2,-0.1 -6,-0.3 -6,-0.1 -5,-0.2 -0.838 15.8-133.3-141.6 170.3 -5.5 -1.7 -0.8 14 14 A Y - 0 0 46 -8,-1.1 2,-0.3 -2,-0.3 -6,-0.1 -0.280 25.3-126.3 -98.2-164.0 -3.2 -3.5 -3.2 15 15 A H - 0 0 125 -2,-0.2 2,-0.3 31,-0.1 32,-0.1 -0.897 23.0-142.0-139.6 162.7 -3.0 -7.2 -2.8 16 16 A b - 0 0 13 -2,-0.3 4,-0.1 30,-0.2 21,-0.1 -0.749 13.8-133.4-123.0 164.4 0.4 -8.9 -2.4 17 17 A F - 0 0 154 -2,-0.3 2,-0.7 2,-0.2 5,-0.3 -0.996 55.0 -98.1-112.5 122.1 1.9 -12.1 -3.6 18 18 A P S S+ 0 0 123 0, 0.0 2,-0.3 0, 0.0 3,-0.1 -0.245 99.3 42.0 -56.3 96.5 3.5 -13.3 -0.4 19 19 A G S S- 0 0 44 -2,-0.7 -2,-0.2 1,-0.1 4,-0.1 -0.899 104.6 -79.4 162.3-161.1 7.1 -12.3 -0.7 20 20 A S S > S+ 0 0 60 -2,-0.3 4,-2.8 3,-0.1 5,-0.5 0.866 95.4 98.3 -84.9 -45.4 8.6 -9.1 -1.9 21 21 A S H > S+ 0 0 87 1,-0.2 4,-0.7 2,-0.2 5,-0.1 0.491 85.5 28.9 -39.3 -56.2 8.3 -9.6 -5.7 22 22 A G H >> S+ 0 0 24 -5,-0.3 4,-1.6 2,-0.2 3,-0.6 0.999 131.9 21.1 -68.3 -74.7 5.2 -7.8 -6.9 23 23 A c H 3> S+ 0 0 4 1,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.618 114.7 65.8 -87.0 -6.0 4.5 -4.8 -4.6 24 24 A D H 3X S+ 0 0 31 -4,-2.8 4,-1.8 2,-0.2 -1,-0.3 0.862 106.6 46.6 -69.9 -33.7 8.0 -4.5 -3.2 25 25 A T H S+ 0 0 0 -4,-2.4 5,-3.3 1,-0.2 4,-2.4 0.911 104.1 52.8 -55.1 -43.3 7.0 0.1 -3.5 28 28 A K H <5S+ 0 0 122 -4,-1.8 -1,-0.2 3,-0.2 -2,-0.2 0.915 111.6 43.6 -60.5 -46.5 10.4 1.0 -5.1 29 29 A E H <5S+ 0 0 133 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.749 113.8 50.0 -76.8 -23.6 8.8 3.0 -8.0 30 30 A K H <5S- 0 0 82 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.799 125.9-107.6 -80.8 -30.9 6.3 4.7 -5.7 31 31 A G T <5S+ 0 0 29 -4,-2.4 2,-0.4 1,-0.4 -3,-0.2 0.734 71.7 135.5 117.6 35.6 9.3 5.5 -3.6 32 32 A G < - 0 0 2 -5,-3.3 -1,-0.4 20,-0.2 19,-0.2 -0.881 45.9-145.3-106.6 142.9 9.3 3.4 -0.4 33 33 A T S S+ 0 0 116 17,-1.3 2,-0.3 -2,-0.4 18,-0.1 0.192 84.9 29.1-105.2 15.4 12.6 1.8 0.4 34 34 A S E -B 50 0A 56 16,-0.8 16,-2.4 -7,-0.1 2,-0.3 -0.866 69.2-175.9-158.4 154.9 11.2 -1.4 1.8 35 35 A G E +B 49 0A 2 -2,-0.3 14,-0.3 14,-0.3 2,-0.3 -0.930 10.6 158.9-153.9 147.9 8.0 -3.0 0.7 36 36 A H E -B 48 0A 96 12,-2.6 12,-2.6 -2,-0.3 2,-0.2 -0.791 39.9 -92.4-156.6-171.4 6.4 -6.0 2.1 37 37 A b E +B 47 0A 37 10,-0.3 2,-0.3 -2,-0.3 10,-0.3 -0.493 42.4 168.5-103.4-179.4 2.9 -7.5 2.2 38 38 A G E -B 46 0A 22 8,-1.6 8,-2.5 -2,-0.2 2,-0.4 -0.949 32.6-121.9-173.2 178.3 0.4 -7.0 4.9 39 39 A F E -B 45 0A 108 -2,-0.3 2,-0.6 6,-0.3 6,-0.3 -0.986 17.1-161.9-131.5 133.4 -3.3 -7.5 5.7 40 40 A K E >> -B 44 0A 48 4,-3.0 3,-2.3 -2,-0.4 4,-2.0 -0.932 18.5-142.6-118.9 99.3 -5.3 -4.4 6.5 41 41 A V T 34 S+ 0 0 123 -2,-0.6 -2,-0.0 1,-0.3 4,-0.0 -0.446 89.3 49.2 -69.3 129.9 -8.4 -5.8 8.3 42 42 A G T 34 S+ 0 0 44 -2,-0.2 -1,-0.3 1,-0.0 19,-0.0 -0.278 126.5 28.8 124.7 -41.5 -11.3 -3.7 7.2 43 43 A H T <4 S- 0 0 43 -3,-2.3 2,-0.3 1,-0.3 -2,-0.2 0.738 106.0-115.0-108.9 -69.9 -10.2 -4.1 3.6 44 44 A G E < - B 0 40A 13 -4,-2.0 -4,-3.0 -29,-0.0 -1,-0.3 -0.956 66.0 -4.4 158.4-155.5 -8.4 -7.4 3.0 45 45 A L E S+ B 0 39A 58 -2,-0.3 -6,-0.3 -6,-0.3 2,-0.2 -0.457 71.3 168.6 -73.4 141.7 -4.9 -8.4 2.1 46 46 A A E - B 0 38A 0 -8,-2.5 -8,-1.6 -33,-0.1 2,-0.3 -0.654 32.5-107.7-139.8-172.8 -2.8 -5.3 1.2 47 47 A c E -AB 6 37A 0 -41,-1.7 -41,-0.9 -10,-0.3 2,-0.3 -0.726 27.5-141.9-117.5 176.6 0.8 -4.5 0.6 48 48 A W E -AB 5 36A 71 -12,-2.6 -12,-2.6 -43,-0.3 2,-0.3 -0.957 15.5-176.1-138.8 151.9 3.0 -2.6 3.0 49 49 A d E -AB 4 35A 0 -45,-2.1 -45,-1.4 -2,-0.3 2,-0.4 -0.959 13.0-147.1-143.8 156.2 5.7 -0.0 2.4 50 50 A N E S+AB 3 34A 45 -16,-2.4 -17,-1.3 -2,-0.3 -16,-0.8 -0.992 76.1 14.5-127.8 136.9 8.1 1.9 4.6 51 51 A A E S+ 0 0 27 -49,-1.2 -48,-0.2 -2,-0.4 -1,-0.2 0.893 73.0 167.3 73.9 49.7 9.4 5.4 4.0 52 52 A L E -A 2 0A 0 -50,-2.3 -50,-3.3 -3,-0.2 -1,-0.2 -0.739 38.2-110.1 -89.3 141.8 6.9 6.6 1.4 53 53 A P > - 0 0 42 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.229 29.0-104.1 -66.1 162.5 7.0 10.3 0.7 54 54 A D T 3 S+ 0 0 127 1,-0.3 -2,-0.0 -53,-0.0 0, 0.0 0.619 117.7 67.1 -60.2 -17.1 4.1 12.6 1.8 55 55 A N T 3 S+ 0 0 142 2,-0.0 -1,-0.3 0, 0.0 2,-0.2 0.429 84.8 86.6 -86.2 -1.0 2.9 12.7 -1.9 56 56 A V < - 0 0 17 -3,-2.0 2,-0.3 -25,-0.1 -48,-0.0 -0.667 64.7-159.6 -94.1 156.7 2.0 9.0 -1.8 57 57 A G + 0 0 25 -2,-0.2 -50,-0.3 -50,-0.1 -47,-0.1 -0.923 17.0 166.1-141.3 152.8 -1.5 8.1 -0.5 58 58 A I - 0 0 17 1,-0.4 -47,-0.6 -2,-0.3 -46,-0.5 -0.202 46.8 -4.2-146.2-144.2 -2.3 4.7 0.7 59 59 A I + 0 0 25 -54,-1.3 -1,-0.4 -48,-0.2 2,-0.3 -0.421 57.8 166.1 -68.7 147.1 -5.1 3.0 2.7 60 60 A V - 0 0 77 -48,-0.3 2,-0.3 -3,-0.1 -3,-0.0 -0.827 13.4-166.8-144.1 163.9 -7.8 5.3 4.0 61 61 A E + 0 0 86 -2,-0.3 3,-0.2 3,-0.0 -50,-0.1 -0.900 58.9 92.6-158.4 155.5 -11.1 4.0 5.3 62 62 A G S S+ 0 0 82 1,-1.6 2,-0.1 -2,-0.3 -51,-0.0 -0.433 106.5 35.2 137.2 -47.4 -14.1 6.1 6.0 63 63 A E S S- 0 0 111 1,-0.1 -1,-1.6 3,-0.0 2,-0.3 -0.066 91.7-125.0-102.3-144.8 -15.0 5.2 2.4 64 64 A K - 0 0 131 -3,-0.2 2,-0.1 -54,-0.2 -52,-0.1 -0.733 51.0 -55.7-156.0 177.4 -14.3 1.8 0.9 65 65 A a + 0 0 69 -2,-0.3 2,-0.3 -22,-0.0 -54,-0.2 -0.431 58.4 161.8 -76.8 142.7 -12.3 1.2 -2.4 66 66 A H 0 0 77 -56,-1.3 -56,-0.1 -2,-0.1 -3,-0.0 -0.899 360.0 360.0-146.9 161.3 -13.5 2.9 -5.5 67 67 A S 0 0 123 -2,-0.3 0, 0.0 -55,-0.0 0, 0.0 -0.798 360.0 360.0-179.1 360.0 -11.4 3.4 -8.7