==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 16-JAN-98 1QKE . COMPND 2 MOLECULE: ERABUTOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: LATICAUDA SEMIFASCIATA; . AUTHOR V.NASTOPOULOS,P.N.KANELLOPOULOS,D.TSERNOGLOU . 62 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4206.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 29 46.8 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 . 19 30.6 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 . 0 0.0 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-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 . 3 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.1 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+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 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 0 1 0 1 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 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 R 0 0 85 0, 0.0 16,-2.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 140.1 12.4 7.7 9.5 2 2 A I E -A 16 0A 55 14,-0.2 57,-2.6 20,-0.1 2,-0.3 -0.973 360.0-178.0-121.5 133.1 14.8 6.1 11.9 3 3 A a E -A 15 0A 0 12,-2.6 12,-2.5 -2,-0.4 38,-0.1 -0.939 32.2-104.5-129.9 158.4 17.3 8.2 13.8 4 4 A F E +A 14 0A 24 -2,-0.3 10,-0.3 10,-0.2 21,-0.3 -0.484 32.6 178.8 -73.9 154.3 20.0 7.6 16.3 5 5 A N + 0 0 62 8,-2.1 34,-0.3 -2,-0.1 9,-0.2 0.274 35.4 117.6-140.2 14.0 19.0 8.6 19.8 6 6 A H - 0 0 10 7,-0.8 2,-0.3 32,-0.1 6,-0.1 -0.475 63.2-113.5 -84.5 156.7 22.0 7.8 22.0 7 7 A Q > - 0 0 82 4,-0.2 3,-2.1 -2,-0.1 31,-0.2 -0.677 61.8 -48.4 -91.1 138.5 24.0 10.4 23.9 8 8 A S T 3 S- 0 0 29 29,-2.6 -2,-0.1 -2,-0.3 28,-0.1 -0.089 117.2 -17.1 44.4-124.1 27.5 11.2 23.1 9 9 A S T 3 S+ 0 0 125 3,-0.0 -1,-0.2 2,-0.0 3,-0.1 0.164 99.9 122.0-101.7 13.7 29.8 8.2 22.7 10 10 A Q S < S- 0 0 102 -3,-2.1 3,-0.1 1,-0.2 -4,-0.1 -0.151 79.3 -62.2 -69.2 166.5 27.6 5.7 24.4 11 11 A P - 0 0 113 0, 0.0 -1,-0.2 0, 0.0 -4,-0.2 -0.285 67.2 -96.8 -56.7 138.2 26.4 2.6 22.6 12 12 A Q + 0 0 123 -3,-0.1 2,-0.3 -6,-0.1 -3,-0.0 -0.268 46.2 173.2 -60.4 135.0 24.3 3.3 19.6 13 13 A T - 0 0 69 -3,-0.1 -8,-2.1 -2,-0.0 -7,-0.8 -0.930 13.3-153.0-137.5 155.1 20.5 3.2 19.9 14 14 A T E -A 4 0A 78 -2,-0.3 2,-0.4 -10,-0.3 -10,-0.2 -0.877 1.9-154.9-129.8 164.2 17.9 4.2 17.4 15 15 A K E -A 3 0A 100 -12,-2.5 -12,-2.6 -2,-0.3 2,-0.6 -0.999 17.6-130.6-140.4 141.0 14.4 5.4 17.5 16 16 A T E -A 2 0A 100 -2,-0.4 -14,-0.2 -14,-0.2 25,-0.1 -0.837 33.9-138.2 -92.7 124.0 11.6 5.2 15.0 17 17 A b - 0 0 12 -16,-2.7 3,-0.1 -2,-0.6 7,-0.0 -0.156 26.3 -82.0 -77.3 174.0 10.1 8.6 14.5 18 18 A S > - 0 0 85 1,-0.1 3,-2.1 2,-0.1 -1,-0.2 -0.340 64.1 -81.7 -69.1 155.5 6.5 9.6 14.2 19 19 A P T 3 S+ 0 0 134 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.262 117.2 20.5 -59.9 138.6 5.0 9.2 10.8 20 20 A G T 3 S+ 0 0 85 1,-0.3 2,-0.6 -3,-0.1 -2,-0.1 0.333 88.0 128.5 87.3 -13.7 5.7 12.0 8.4 21 21 A E < + 0 0 69 -3,-2.1 -1,-0.3 1,-0.2 -4,-0.1 -0.650 30.3 175.2 -77.5 122.3 8.7 13.1 10.5 22 22 A S + 0 0 47 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.2 0.602 45.3 79.1-106.3 -5.7 11.6 13.4 8.0 23 23 A S - 0 0 13 33,-0.1 19,-3.7 -22,-0.1 2,-0.3 -0.680 47.3-168.1-108.1 159.5 14.4 14.8 10.2 24 24 A a E -BC 41 55B 0 31,-2.2 31,-2.2 17,-0.3 2,-0.3 -0.879 19.4-150.7-127.2 160.4 16.9 13.7 12.7 25 25 A Y E -BC 40 54B 28 15,-2.4 15,-1.6 -2,-0.3 2,-0.4 -0.958 18.5-159.5-141.0 160.2 19.1 15.9 14.8 26 26 A N E -BC 39 53B 29 27,-2.3 27,-2.3 -2,-0.3 2,-0.4 -0.999 19.6-175.6-132.7 120.2 22.4 16.3 16.6 27 27 A K E -BC 38 52B 40 11,-2.8 11,-2.7 -2,-0.4 2,-0.4 -0.970 2.0-175.4-119.8 135.4 22.6 18.9 19.4 28 28 A Q E +BC 37 51B 56 23,-2.9 23,-2.6 -2,-0.4 2,-0.3 -0.990 12.5 146.2-138.4 140.2 25.7 19.7 21.3 29 29 A W E -B 36 0B 58 7,-2.0 7,-3.3 -2,-0.4 2,-0.4 -0.970 35.5-118.5-157.0 168.6 26.5 21.9 24.2 30 30 A S E +B 35 0B 87 -2,-0.3 2,-0.3 19,-0.3 5,-0.2 -0.852 28.9 171.4-113.8 148.3 28.7 22.2 27.1 31 31 A D E > -B 34 0B 61 3,-2.5 3,-0.8 -2,-0.4 -2,-0.0 -0.802 54.1 -76.7-138.0-172.5 27.8 22.3 30.7 32 32 A F T 3 S+ 0 0 195 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.646 128.4 48.0 -64.4 -14.8 29.6 22.2 34.0 33 33 A R T 3 S- 0 0 189 1,-0.3 2,-0.3 0, 0.0 -1,-0.2 0.688 119.7 -82.6 -99.1 -20.4 30.0 18.5 33.7 34 34 A G E < -B 31 0B 33 -3,-0.8 -3,-2.5 2,-0.0 2,-0.5 -0.993 64.7 -28.1 154.8-161.5 31.3 18.2 30.2 35 35 A T E -B 30 0B 85 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.814 53.5-162.0 -97.1 127.0 30.4 18.1 26.6 36 36 A I E -B 29 0B 17 -7,-3.3 -7,-2.0 -2,-0.5 2,-0.5 -0.893 13.3-172.0-114.8 139.3 27.1 16.7 25.6 37 37 A I E -B 28 0B 36 -2,-0.4 -29,-2.6 -9,-0.2 2,-0.4 -0.990 11.0-171.0-124.9 118.4 25.8 15.4 22.3 38 38 A E E -B 27 0B 58 -11,-2.7 -11,-2.8 -2,-0.5 2,-0.3 -0.885 3.1-169.3-109.5 141.9 22.0 14.7 22.2 39 39 A R E +B 26 0B 19 -2,-0.4 2,-0.3 -34,-0.3 -13,-0.2 -0.971 20.1 123.9-131.0 149.1 20.4 12.9 19.2 40 40 A G E -B 25 0B 4 -15,-1.6 -15,-2.4 -2,-0.3 2,-0.3 -0.968 53.4 -54.7-175.7-170.7 16.9 12.3 18.3 41 41 A b E S+B 24 0B 25 -2,-0.3 -17,-0.3 -17,-0.2 2,-0.1 -0.633 89.4 18.0 -87.3 148.6 14.0 12.6 15.8 42 42 A G S S- 0 0 6 -19,-3.7 13,-0.3 -2,-0.3 -2,-0.2 -0.384 83.7 -85.6 93.6-176.1 13.0 15.9 14.4 43 43 A c - 0 0 65 -2,-0.1 -1,-0.1 -20,-0.1 3,-0.1 -0.775 45.5-158.1-139.9 86.5 14.6 19.2 14.0 44 44 A P - 0 0 44 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 -0.048 29.7 -83.7 -64.7 167.7 14.0 21.3 17.1 45 45 A T - 0 0 125 1,-0.1 2,-0.3 7,-0.0 0, 0.0 -0.462 50.0 -98.0 -72.7 146.8 14.2 25.0 17.3 46 46 A V - 0 0 111 -2,-0.1 -1,-0.1 -3,-0.1 5,-0.1 -0.509 38.4-164.2 -70.1 123.9 17.6 26.7 17.7 47 47 A K > - 0 0 142 -2,-0.3 3,-1.9 3,-0.1 -1,-0.0 -0.830 34.7 -91.8-104.7 141.1 18.3 27.7 21.4 48 48 A P T 3 S+ 0 0 131 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.295 107.3 12.2 -60.0 137.6 21.0 30.2 22.1 49 49 A G T 3 S+ 0 0 80 1,-0.2 2,-0.5 -20,-0.0 -19,-0.3 0.315 101.8 112.0 83.2 -7.6 24.4 28.7 22.8 50 50 A I < - 0 0 48 -3,-1.9 2,-0.5 -21,-0.1 -1,-0.2 -0.839 62.8-136.7-103.2 134.7 23.4 25.3 21.6 51 51 A K E -C 28 0B 130 -23,-2.6 -23,-2.9 -2,-0.5 2,-0.4 -0.734 26.9-175.0 -88.6 131.3 24.9 23.8 18.4 52 52 A L E -C 27 0B 49 -2,-0.5 2,-0.4 -25,-0.2 -25,-0.2 -0.984 14.3-179.4-132.7 140.2 22.3 22.1 16.3 53 53 A S E -C 26 0B 69 -27,-2.3 -27,-2.3 -2,-0.4 2,-0.4 -0.993 8.2-166.4-137.8 126.7 22.5 20.1 13.1 54 54 A c E +C 25 0B 44 -2,-0.4 2,-0.3 -29,-0.2 -29,-0.2 -0.878 7.2 179.0-114.6 147.7 19.5 18.6 11.3 55 55 A d E -C 24 0B 31 -31,-2.2 -31,-2.2 -2,-0.4 -13,-0.1 -0.952 22.1-146.2-142.2 159.2 19.6 16.0 8.5 56 56 A E + 0 0 126 -2,-0.3 2,-0.3 -33,-0.2 -33,-0.1 -0.362 63.3 83.8-129.4 58.3 16.9 14.2 6.5 57 57 A S S > S- 0 0 71 -55,-0.1 3,-1.3 -2,-0.0 4,-0.2 -0.951 88.4 -66.9-147.5 165.0 18.1 10.7 5.8 58 58 A E T 3 S- 0 0 94 -2,-0.3 -55,-0.2 1,-0.3 -2,-0.1 -0.298 112.8 -15.5 -59.3 134.8 18.1 7.4 7.6 59 59 A V T 3 S+ 0 0 60 -57,-2.6 3,-0.4 1,-0.1 -1,-0.3 0.823 89.9 146.8 35.5 50.0 20.3 7.3 10.7 60 60 A d < + 0 0 42 -3,-1.3 2,-0.2 -58,-0.3 -1,-0.1 0.608 46.5 76.8 -87.4 -11.6 21.9 10.4 9.4 61 61 A N 0 0 5 -4,-0.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.119 360.0 360.0 -95.4 36.2 22.6 11.9 12.8 62 62 A N 0 0 111 -3,-0.4 -36,-0.1 -2,-0.2 -50,-0.0 -0.635 360.0 360.0 -75.1 360.0 25.6 10.0 14.2