==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NEUROTOXIN 27-FEB-97 2KTX . COMPND 2 MOLECULE: KALIOTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ANDROCTONUS MAURETANICUS MAURETANICUS; . AUTHOR M.GAIRI,R.ROMI,I.FERNANDEZ,H.ROCHAT,M.-F.MARTIN-EAUCLAIRE, . 38 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3097.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 19 50.0 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 . 4 10.5 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 2.6 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 . 2 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 21.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 2.6 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 1 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 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 . 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 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 G 0 0 70 0, 0.0 33,-0.0 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0-165.0 -1.1 2.1 7.5 2 2 A V - 0 0 91 2,-0.1 32,-0.1 33,-0.0 34,-0.1 0.993 360.0 -17.9 63.9 79.2 -1.5 -1.7 7.6 3 3 A E S S- 0 0 98 32,-0.2 2,-0.3 1,-0.1 31,-0.2 0.977 81.0-157.2 54.2 91.7 -3.7 -2.2 4.6 4 4 A I - 0 0 39 29,-1.8 2,-0.9 1,-0.0 29,-0.4 -0.735 18.1-121.8 -95.1 145.5 -5.3 1.2 3.8 5 5 A N + 0 0 134 -2,-0.3 27,-0.1 1,-0.2 26,-0.0 -0.770 68.0 119.2 -89.7 109.0 -8.6 1.3 1.9 6 6 A V S S- 0 0 91 -2,-0.9 -1,-0.2 25,-0.2 26,-0.1 0.329 72.2-123.7-143.3 -9.9 -7.9 3.4 -1.2 7 7 A K - 0 0 171 -3,-0.4 25,-0.2 24,-0.1 24,-0.1 0.936 32.2-140.1 58.4 99.9 -8.7 0.7 -3.8 8 8 A a - 0 0 13 21,-0.1 3,-0.1 1,-0.1 -3,-0.0 -0.087 24.4-158.8 -81.8-176.5 -5.7 0.3 -6.0 9 9 A S S S- 0 0 95 1,-0.6 2,-0.2 23,-0.0 -1,-0.1 0.082 80.5 -19.5-143.4 10.7 -5.2 -0.2 -9.7 10 10 A G S >> S- 0 0 25 1,-0.1 3,-0.8 19,-0.0 4,-0.7 -0.715 73.5 -88.4 153.5 154.7 -1.7 -1.7 -9.3 11 11 A S H >> S+ 0 0 63 1,-0.2 4,-1.9 -2,-0.2 3,-1.3 0.888 115.7 58.2 -59.4 -39.0 1.2 -1.9 -6.9 12 12 A P H 3> S+ 0 0 90 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.779 105.2 52.1 -65.7 -19.7 3.1 1.3 -8.1 13 13 A Q H <4 S+ 0 0 127 -3,-0.8 -2,-0.2 2,-0.2 5,-0.1 0.657 109.0 50.4 -85.5 -15.4 0.1 3.5 -7.3 14 14 A b H S+ 0 0 57 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.779 117.9 57.2 -86.2 -15.4 0.9 7.4 -0.8 18 18 A c H X>S+ 0 0 0 -4,-1.8 5,-2.5 1,-0.2 4,-1.6 0.862 108.2 46.8 -81.0 -26.1 1.8 4.4 1.5 19 19 A K H <5S+ 0 0 120 -4,-2.3 -1,-0.2 -5,-0.2 -3,-0.1 0.718 114.3 47.9 -84.5 -18.1 5.4 5.5 1.6 20 20 A D H <5S+ 0 0 137 -4,-0.7 -2,-0.2 -5,-0.3 -1,-0.2 0.696 106.1 58.9 -89.4 -23.8 4.3 9.1 2.3 21 21 A A H <5S- 0 0 70 -4,-1.3 -2,-0.2 -5,-0.1 -3,-0.2 0.949 129.3 -94.0 -67.9 -48.6 2.0 7.9 5.0 22 22 A G T <5S+ 0 0 59 -4,-1.6 -3,-0.2 1,-0.1 -4,-0.1 0.353 83.8 120.3 146.4 3.3 4.9 6.3 6.8 23 23 A M < - 0 0 16 -5,-2.5 -1,-0.1 1,-0.2 3,-0.1 -0.247 57.4-122.1 -86.3 177.9 5.1 2.7 5.7 24 24 A R S S- 0 0 116 12,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.594 72.8 -6.1 -86.5-117.0 7.9 0.9 3.9 25 25 A F S S- 0 0 143 11,-0.1 11,-1.8 12,-0.1 -1,-0.3 -0.358 70.1-126.0 -78.5 162.7 7.4 -0.7 0.6 26 26 A G E +A 35 0A 21 9,-0.2 2,-0.2 -3,-0.1 9,-0.2 -0.762 28.5 166.4-111.2 153.8 4.1 -1.0 -1.2 27 27 A K E -A 34 0A 131 7,-2.0 7,-1.7 -2,-0.3 2,-0.2 -0.782 27.6-135.4-165.8 115.7 2.3 -4.0 -2.7 28 28 A a E +A 33 0A 27 -2,-0.2 2,-0.3 5,-0.2 5,-0.2 -0.527 26.6 175.9 -78.1 142.6 -1.3 -4.1 -3.8 29 29 A M - 0 0 82 3,-2.1 3,-0.3 -2,-0.2 -21,-0.1 -0.969 64.1 -6.2-149.4 127.6 -3.3 -7.2 -2.7 30 30 A N S S- 0 0 145 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.860 128.1 -55.4 56.2 42.1 -7.0 -7.9 -3.3 31 31 A R S S+ 0 0 164 1,-0.1 2,-0.3 -24,-0.1 -1,-0.2 0.890 121.3 98.9 61.0 42.6 -7.6 -4.4 -4.8 32 32 A K S S- 0 0 61 -3,-0.3 -3,-2.1 -25,-0.2 2,-0.7 -0.894 80.7-109.9-159.9 126.5 -6.2 -2.7 -1.7 33 33 A b E -A 28 0A 2 -29,-0.4 -29,-1.8 -2,-0.3 2,-0.3 -0.407 37.1-176.9 -66.2 109.2 -2.8 -1.2 -1.0 34 34 A H E -A 27 0A 39 -7,-1.7 -7,-2.0 -2,-0.7 2,-0.3 -0.782 6.4-174.9 -99.0 147.3 -1.2 -3.4 1.5 35 35 A c E -A 26 0A 15 -2,-0.3 -9,-0.2 -9,-0.2 -32,-0.2 -0.939 30.4-104.2-142.4 164.1 2.2 -2.2 2.7 36 36 A T - 0 0 69 -11,-1.8 -12,-1.8 -2,-0.3 -11,-0.1 -0.791 37.6-151.5 -89.4 116.9 5.0 -3.6 4.9 37 37 A P 0 0 65 0, 0.0 -12,-0.1 0, 0.0 -14,-0.1 -0.231 360.0 360.0 -81.7 176.0 5.0 -1.8 8.5 38 38 A K 0 0 221 -14,-0.1 -15,-0.0 0, 0.0 -2,-0.0 0.993 360.0 360.0 -68.2 360.0 8.1 -1.3 10.6