==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 22-SEP-92 1NEA . COMPND 2 MOLECULE: TOXIN ALPHA; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA NIGRICOLLIS; . AUTHOR S.ZINN-JUSTIN,C.ROUMESTAND,B.GILQUIN,F.BONTEMS,A.MENEZ, . 61 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5071.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26 42.6 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 31.1 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 . 1 1.6 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 . 2 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.9 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 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 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 L 0 0 62 0, 0.0 16,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 178.1 -7.3 -10.9 6.5 2 2 A E E +A 16 0A 120 14,-0.2 56,-0.4 19,-0.1 2,-0.3 -0.975 360.0 173.9-129.6 142.5 -5.5 -8.3 8.7 3 3 A a E -A 15 0A 8 12,-1.8 12,-1.9 -2,-0.4 2,-0.2 -0.937 32.7-107.8-145.4 165.9 -2.8 -5.9 7.2 4 4 A H E -A 14 0A 46 -2,-0.3 10,-0.3 10,-0.2 56,-0.1 -0.641 25.0-171.2 -90.6 153.3 -0.7 -2.9 8.5 5 5 A N + 0 0 58 8,-1.8 9,-0.1 -2,-0.2 33,-0.1 0.046 28.5 140.2-136.5 32.4 -1.7 0.6 7.2 6 6 A Q - 0 0 45 7,-0.4 2,-0.3 31,-0.1 32,-0.2 -0.472 42.8-133.9 -78.5 150.5 1.0 3.1 8.3 7 7 A Q > - 0 0 117 4,-0.2 3,-2.6 -2,-0.1 2,-0.4 -0.789 51.2 -60.2-104.8 147.9 2.1 5.8 5.9 8 8 A S T 3 S- 0 0 68 28,-0.7 -2,-0.1 -2,-0.3 29,-0.1 0.177 123.9 -1.8 10.9 -60.0 5.8 6.7 5.3 9 9 A S T 3 S+ 0 0 101 -2,-0.4 -1,-0.3 2,-0.1 -3,-0.0 0.387 94.5 116.7-133.1 6.8 7.0 7.6 8.8 10 10 A Q S < S- 0 0 100 -3,-2.6 3,-0.1 1,-0.1 -4,-0.0 -0.398 72.3 -97.6 -74.1 156.2 4.1 7.4 11.2 11 11 A P - 0 0 105 0, 0.0 -4,-0.2 0, 0.0 2,-0.1 -0.234 61.5 -65.8 -65.2 163.5 4.2 4.8 14.1 12 12 A P + 0 0 110 0, 0.0 2,-0.3 0, 0.0 -8,-0.0 -0.284 57.1 156.6 -62.2 129.7 2.4 1.4 13.6 13 13 A T - 0 0 78 -3,-0.1 -8,-1.8 -2,-0.1 -7,-0.4 -0.911 17.0-163.7-138.9 161.0 -1.4 0.9 13.2 14 14 A T E -A 4 0A 81 -2,-0.3 2,-0.3 -10,-0.3 -10,-0.2 -0.919 2.7-158.6-144.6 169.4 -3.4 -2.1 11.5 15 15 A K E -A 3 0A 134 -12,-1.9 -12,-1.8 -2,-0.3 2,-0.4 -0.903 14.6-129.5-143.8 163.6 -7.0 -2.7 10.3 16 16 A T E +A 2 0A 86 -2,-0.3 -14,-0.2 -14,-0.2 24,-0.1 -0.975 18.0 179.7-122.0 135.6 -9.1 -5.9 9.6 17 17 A b > - 0 0 34 -16,-2.2 3,-2.0 -2,-0.4 2,-1.1 -0.527 7.6-171.3-132.4 67.2 -11.1 -6.6 6.3 18 18 A P T 3 S+ 0 0 121 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.406 75.7 50.5 -62.6 95.1 -12.9 -10.1 6.5 19 19 A G T 3 S+ 0 0 73 -2,-1.1 2,-0.2 1,-1.0 -2,-0.0 -0.075 98.1 70.6 167.0 -36.3 -14.1 -10.6 3.1 20 20 A E < - 0 0 90 -3,-2.0 -1,-1.0 -19,-0.1 -3,-0.1 -0.638 58.7-160.8 -98.7 163.0 -11.0 -10.0 1.1 21 21 A T + 0 0 88 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.1 0.304 65.5 61.8-123.2 4.1 -8.0 -12.3 1.1 22 22 A N - 0 0 53 -21,-0.1 19,-2.2 31,-0.0 2,-0.3 -0.894 57.9-150.8-131.4 164.8 -5.2 -10.0 -0.2 23 23 A a E -BC 40 54B 1 31,-1.7 31,-1.9 -2,-0.3 2,-0.3 -0.854 19.2-145.8-125.9 160.3 -3.3 -6.8 0.8 24 24 A Y E -BC 39 53B 42 15,-2.0 15,-1.9 -2,-0.3 2,-0.3 -0.888 12.2-155.0-134.2 164.0 -1.6 -4.1 -1.6 25 25 A K E -BC 38 52B 73 27,-2.2 27,-1.7 -2,-0.3 2,-0.3 -0.958 13.9-168.3-129.3 143.2 1.3 -1.6 -1.9 26 26 A K E +BC 37 51B 67 11,-1.9 11,-1.8 -2,-0.3 2,-0.3 -0.965 5.7 179.3-133.0 145.9 1.3 1.6 -4.2 27 27 A V E +BC 36 50B 50 23,-1.8 23,-1.9 -2,-0.3 2,-0.3 -0.981 5.3 170.3-145.0 142.9 4.3 4.0 -5.2 28 28 A W E -BC 35 49B 85 7,-1.9 7,-1.8 -2,-0.3 2,-0.3 -0.986 16.6-148.6-152.7 156.5 4.3 7.1 -7.5 29 29 A R E +B 34 0B 211 19,-0.5 2,-0.3 -2,-0.3 5,-0.2 -0.826 15.5 171.4-123.2 162.7 6.8 10.0 -8.5 30 30 A D - 0 0 96 3,-1.9 -2,-0.0 -2,-0.3 0, 0.0 -0.802 51.7 -81.2-152.6-174.8 6.2 13.7 -9.5 31 31 A H S S+ 0 0 187 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.818 124.3 44.5 -68.5 -36.4 8.5 16.6 -10.1 32 32 A R S S- 0 0 222 1,-0.2 2,-0.3 -3,-0.0 -1,-0.2 0.743 126.4 -56.6 -86.1 -21.4 9.0 17.5 -6.5 33 33 A G - 0 0 45 2,-0.0 -3,-1.9 0, 0.0 2,-0.3 -0.962 53.4 -94.7 172.5-161.1 9.6 14.1 -5.0 34 34 A T E -B 29 0B 87 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.898 27.2-165.0-139.8 165.1 8.0 10.6 -4.6 35 35 A I E -B 28 0B 83 -7,-1.8 -7,-1.9 -2,-0.3 2,-0.3 -0.925 6.2-151.6-147.6 166.5 5.8 8.9 -1.9 36 36 A I E -B 27 0B 72 -2,-0.3 -28,-0.7 -9,-0.2 2,-0.3 -0.945 12.6-176.7-136.5 149.9 4.6 5.3 -1.0 37 37 A E E -B 26 0B 64 -11,-1.8 -11,-1.9 -2,-0.3 2,-0.2 -0.970 13.2-141.3-149.0 159.3 1.3 4.1 0.8 38 38 A R E +B 25 0B 63 -2,-0.3 2,-0.3 -32,-0.2 -13,-0.2 -0.789 27.0 151.4-117.5 158.8 -0.1 0.7 2.1 39 39 A G E -B 24 0B 14 -15,-1.9 -15,-2.0 -2,-0.2 2,-0.3 -0.965 41.1 -87.0-169.4-174.9 -3.8 -0.8 2.1 40 40 A b E S+B 23 0B 37 -2,-0.3 -17,-0.3 -17,-0.3 2,-0.2 -0.828 86.0 26.0-106.0 144.4 -6.3 -3.8 2.0 41 41 A G S S- 0 0 10 -19,-2.2 -2,-0.1 -2,-0.3 -24,-0.0 -0.617 82.3 -99.7 102.5-169.5 -7.5 -5.3 -1.4 42 42 A c - 0 0 70 -2,-0.2 -1,-0.1 11,-0.1 11,-0.1 -0.459 44.8-176.7-157.7 71.5 -5.7 -5.3 -4.9 43 43 A P - 0 0 73 0, 0.0 -2,-0.0 0, 0.0 8,-0.0 0.055 32.0 -73.3 -66.8 178.3 -7.1 -2.5 -7.3 44 44 A T - 0 0 130 1,-0.1 2,-0.2 7,-0.0 0, 0.0 -0.188 40.8-133.4 -71.3 164.8 -6.3 -1.5 -10.9 45 45 A V - 0 0 100 6,-0.1 5,-0.1 4,-0.0 -1,-0.1 -0.678 14.0-163.0-114.5 169.6 -3.0 0.2 -12.2 46 46 A K > - 0 0 150 -2,-0.2 3,-1.7 3,-0.1 2,-0.2 -0.932 38.9 -79.7-146.8 158.8 -2.5 3.2 -14.7 47 47 A P T 3 S+ 0 0 131 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.451 116.4 27.6 -66.1 127.0 0.6 4.4 -16.6 48 48 A G T 3 S+ 0 0 74 1,-0.5 -19,-0.5 -2,-0.2 2,-0.3 0.122 107.0 83.7 109.5 -21.0 2.9 6.4 -14.5 49 49 A I E < -C 28 0B 65 -3,-1.7 -1,-0.5 -21,-0.1 2,-0.3 -0.787 65.1-148.8-112.6 160.8 2.0 4.7 -11.2 50 50 A K E +C 27 0B 154 -23,-1.9 -23,-1.8 -2,-0.3 2,-0.3 -0.937 17.2 179.8-125.3 148.8 3.4 1.3 -10.0 51 51 A L E -C 26 0B 32 -2,-0.3 2,-0.3 -25,-0.2 -25,-0.2 -0.920 7.2-175.8-144.4 162.4 1.4 -1.2 -7.8 52 52 A N E -C 25 0B 106 -27,-1.7 -27,-2.2 -2,-0.3 2,-0.3 -0.938 7.3-159.4-156.0 151.3 2.2 -4.7 -6.2 53 53 A c E -C 24 0B 58 -2,-0.3 2,-0.3 -29,-0.2 -29,-0.2 -0.946 3.8-168.3-137.2 156.8 -0.0 -7.3 -4.2 54 54 A d E -C 23 0B 29 -31,-1.9 -31,-1.7 -2,-0.3 5,-0.0 -0.920 16.3-158.1-139.5 164.1 0.6 -10.2 -1.7 55 55 A T + 0 0 93 -2,-0.3 2,-0.2 -33,-0.2 -1,-0.1 0.538 68.9 80.7-118.9 -16.0 -1.5 -13.1 -0.1 56 56 A T S S- 0 0 93 1,-0.1 3,-0.5 -33,-0.1 -33,-0.1 -0.531 85.9 -99.1 -89.3 164.0 0.5 -14.1 3.0 57 57 A D S S+ 0 0 91 1,-0.2 -54,-0.1 -2,-0.2 -1,-0.1 -0.455 96.9 16.6 -83.6 161.4 0.2 -12.1 6.2 58 58 A K S S+ 0 0 148 -56,-0.4 3,-0.3 -2,-0.1 -1,-0.2 0.840 82.4 130.0 47.4 49.8 2.6 -9.4 7.5 59 59 A d + 0 0 51 -3,-0.5 2,-1.2 1,-0.2 -2,-0.1 0.824 65.3 53.6 -93.0 -40.5 4.2 -9.1 4.0 60 60 A N 0 0 4 -56,-0.1 -1,-0.2 -6,-0.0 -56,-0.1 -0.339 360.0 360.0 -93.1 54.9 4.0 -5.4 3.8 61 61 A N 0 0 132 -2,-1.2 -58,-0.0 -3,-0.3 -2,-0.0 -0.415 360.0 360.0 -74.9 360.0 5.8 -4.9 7.0