==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 18-DEC-02 1NH5 . COMPND 2 MOLECULE: NEUROTOXIN 5; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES EXILICAUDA; . AUTHOR Y.XU,M.J.JABLONSKY,P.L.JACKSON,N.R.KRISHNA,W.BRAUN . 60 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3602.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 35 58.3 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 . 12 20.0 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 1.7 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 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 3.3 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 1 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 2 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 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 K 0 0 102 0, 0.0 44,-2.4 0, 0.0 43,-1.3 0.000 360.0 360.0 360.0 157.5 1.5 0.0 0.0 2 2 A D E +A 43 0A 74 41,-0.2 2,-0.3 42,-0.2 41,-0.2 -0.997 360.0 78.0-144.3 143.6 3.8 2.5 1.7 3 3 A G E S-A 42 0A 0 39,-2.7 39,-2.3 -2,-0.3 50,-0.2 -0.984 80.2 -27.2 157.3-157.6 7.2 3.9 0.7 4 4 A Y E -C 52 0B 7 48,-2.8 48,-1.6 -2,-0.3 2,-0.4 -0.853 51.8-143.7 -97.5 118.1 8.8 6.4 -1.5 5 5 A P E +C 51 0B 4 0, 0.0 2,-0.4 0, 0.0 46,-0.2 -0.650 23.9 177.5 -75.0 131.2 6.9 7.3 -4.7 6 6 A V + 0 0 16 44,-0.7 44,-0.1 -2,-0.4 5,-0.1 -0.993 35.5 86.9-138.7 130.7 9.2 8.0 -7.7 7 7 A D S S+ 0 0 87 -2,-0.4 -1,-0.0 5,-0.1 42,-0.0 -0.133 91.2 31.5-174.6 -70.8 8.2 8.8 -11.2 8 8 A S S S+ 0 0 98 1,-0.2 3,-0.1 2,-0.1 -2,-0.1 0.842 123.8 46.6 -79.4 -35.8 7.6 12.4 -12.1 9 9 A K S S- 0 0 61 1,-0.2 2,-1.6 -4,-0.1 -1,-0.2 0.683 97.3-153.5 -77.3 -19.7 10.1 13.7 -9.6 10 10 A G S S+ 0 0 41 1,-0.1 2,-0.6 3,-0.0 -1,-0.2 -0.603 73.7 31.8 87.0 -80.5 12.5 11.1 -10.9 11 11 A a S S- 0 0 48 -2,-1.6 -1,-0.1 1,-0.3 -5,-0.1 -0.746 110.9 -88.4-120.1 80.3 14.7 10.6 -7.9 12 12 A K - 0 0 11 -2,-0.6 2,-0.3 1,-0.1 -1,-0.3 0.178 44.4 -93.5 69.7-178.2 12.8 11.1 -4.7 13 13 A L - 0 0 29 -3,-0.1 2,-2.1 25,-0.1 27,-1.0 -0.958 23.2-128.7-140.1 134.0 12.3 14.3 -2.8 14 14 A S - 0 0 79 -2,-0.3 25,-0.2 25,-0.2 24,-0.1 -0.537 32.4-161.8 -79.7 78.8 14.6 15.5 0.0 15 15 A b - 0 0 2 -2,-2.1 3,-0.1 1,-0.1 6,-0.0 -0.329 13.2-163.3 -60.4 142.3 11.9 16.2 2.5 16 16 A V S S+ 0 0 119 1,-0.3 2,-0.3 22,-0.1 -1,-0.1 0.588 71.2 8.0 -99.1 -16.8 13.1 18.4 5.4 17 17 A A S > S- 0 0 35 1,-0.1 4,-1.3 19,-0.0 -1,-0.3 -0.969 76.6-103.4-164.9 161.1 10.2 17.6 7.7 18 18 A N H > S+ 0 0 87 -2,-0.3 4,-3.2 1,-0.3 3,-0.3 0.881 121.3 49.6 -66.1 -40.2 7.2 15.3 8.1 19 19 A N H > S+ 0 0 114 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.845 105.1 59.4 -64.4 -34.9 4.8 18.0 7.2 20 20 A Y H 4 S+ 0 0 116 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.788 114.7 35.8 -68.8 -28.9 6.9 18.8 4.1 21 21 A d H >X S+ 0 0 0 -4,-1.3 4,-2.2 -3,-0.3 3,-1.4 0.922 115.5 53.5 -77.9 -54.5 6.3 15.2 3.0 22 22 A D H 3X S+ 0 0 65 -4,-3.2 4,-2.9 1,-0.3 5,-0.3 0.838 104.8 52.6 -60.6 -42.4 2.8 14.7 4.2 23 23 A N H 3< S+ 0 0 76 -4,-2.4 4,-0.5 1,-0.2 -1,-0.3 0.808 116.2 42.4 -61.7 -30.4 1.3 17.7 2.5 24 24 A Q H <4>S+ 0 0 65 -3,-1.4 5,-0.6 -4,-0.3 4,-0.3 0.761 116.7 47.7 -87.5 -28.7 2.8 16.5 -0.8 25 25 A c H >X>S+ 0 0 0 -4,-2.2 5,-2.3 1,-0.2 3,-1.5 0.964 110.5 46.5 -72.6 -54.8 1.9 12.9 -0.3 26 26 A K T 3<5S+ 0 0 103 -4,-2.9 -1,-0.2 1,-0.3 -3,-0.1 0.655 97.3 72.2 -74.4 -17.7 -1.7 13.1 0.7 27 27 A M T 345S- 0 0 114 -4,-0.5 -1,-0.3 -5,-0.3 -2,-0.1 0.720 131.1 -31.2 -69.6 -22.3 -2.7 15.6 -2.0 28 28 A K T <45S+ 0 0 152 -3,-1.5 -2,-0.2 -4,-0.3 -3,-0.1 0.321 129.5 62.5-160.3 -55.1 -2.5 12.9 -4.7 29 29 A K T < -B 39 0A 130 3,-2.6 3,-0.8 -2,-0.8 -21,-0.1 -0.912 68.2 -25.7-108.9 123.4 12.0 9.1 6.8 37 37 A A T 3 S- 0 0 78 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.885 126.1 -50.6 42.7 51.9 15.7 9.5 6.6 38 38 A M T 3 S+ 0 0 113 -3,-0.2 2,-0.3 1,-0.1 -1,-0.3 0.878 120.1 105.7 54.6 43.3 15.3 12.6 4.3 39 39 A S E < S- B 0 36A 5 -3,-0.8 -3,-2.6 -25,-0.2 2,-1.3 -0.935 79.2-111.3-151.4 136.1 12.9 10.8 2.0 40 40 A d E - B 0 35A 2 -27,-1.0 2,-1.3 -2,-0.3 -5,-0.2 -0.471 29.7-162.8 -73.5 95.8 9.2 11.3 1.7 41 41 A Y E - B 0 34A 57 -7,-2.0 -7,-2.4 -2,-1.3 -37,-0.2 -0.680 13.1-161.6 -79.7 95.5 7.8 8.1 2.9 42 42 A C E -AB 3 33A 2 -39,-2.3 -39,-2.7 -2,-1.3 2,-0.5 -0.513 4.5-142.2 -86.9 152.5 4.2 8.3 1.6 43 43 A E E +AB 2 32A 73 -11,-3.0 -11,-2.0 1,-0.2 -12,-1.9 -0.956 64.1 12.8-131.4 121.9 1.6 6.1 3.1 44 44 A G S S+ 0 0 31 -43,-1.3 -13,-0.5 -2,-0.5 -1,-0.2 0.977 72.2 174.3 80.0 69.0 -1.3 4.2 1.6 45 45 A L - 0 0 14 -44,-2.4 2,-0.2 -15,-0.2 -15,-0.2 -0.647 36.2-104.1 -97.4 159.3 -0.8 4.3 -2.2 46 46 A P > - 0 0 74 0, 0.0 3,-1.8 0, 0.0 -1,-0.0 -0.559 39.0-110.6 -75.0 153.9 -2.7 2.7 -5.0 47 47 A E T 3 S+ 0 0 178 1,-0.3 4,-0.1 -2,-0.2 -2,-0.0 0.700 113.4 66.3 -67.9 -21.8 -0.9 -0.3 -6.4 48 48 A N T 3 S+ 0 0 133 1,-0.2 2,-1.4 2,-0.1 -1,-0.3 0.808 88.6 72.6 -68.4 -30.3 -0.2 1.3 -9.7 49 49 A A S < S- 0 0 17 -3,-1.8 -1,-0.2 -20,-0.1 -4,-0.1 -0.687 81.5-157.4 -89.5 86.7 2.1 3.8 -7.9 50 50 A K - 0 0 109 -2,-1.4 -44,-0.7 -44,-0.1 2,-0.3 -0.259 12.5-169.7 -63.7 151.3 5.0 1.5 -7.1 51 51 A V E -C 5 0B 22 -46,-0.2 2,-0.3 -49,-0.1 -49,-0.1 -0.893 17.5-127.9-136.0 163.6 7.3 2.6 -4.3 52 52 A S E +C 4 0B 7 -48,-1.6 -48,-2.8 -2,-0.3 3,-0.0 -0.839 21.5 171.6-103.3 153.2 10.6 1.7 -2.7 53 53 A D + 0 0 119 -2,-0.3 2,-0.1 -50,-0.2 -1,-0.1 -0.065 52.8 112.0-132.0 30.1 11.2 1.0 0.9 54 54 A S S S- 0 0 60 -50,-0.1 -51,-0.0 1,-0.0 -2,-0.0 -0.267 92.4 -95.1-112.5 42.5 14.8 -0.0 0.2 55 55 A A S S- 0 0 82 1,-0.2 -1,-0.0 -2,-0.1 -18,-0.0 0.893 86.9 -41.0 56.6 55.4 16.9 2.6 1.8 56 56 A T S S+ 0 0 68 1,-0.1 -1,-0.2 3,-0.0 -17,-0.0 0.935 76.0 153.2 60.7 55.1 17.5 5.0 -1.1 57 57 A N + 0 0 100 2,-0.1 2,-0.2 3,-0.0 -1,-0.1 0.712 64.8 77.6 -75.1 -26.7 18.1 2.5 -4.0 58 58 A I S S- 0 0 22 1,-0.1 2,-2.9 2,-0.0 -47,-0.1 -0.575 106.4-103.8 -82.7 153.6 16.8 5.4 -6.0 59 59 A a 0 0 99 -2,-0.2 -48,-0.1 1,-0.2 -1,-0.1 -0.267 360.0 360.0 -84.8 56.0 19.2 8.2 -6.6 60 60 A G 0 0 57 -2,-2.9 -1,-0.2 -50,-0.1 -2,-0.0 0.112 360.0 360.0 -65.8 360.0 17.7 10.6 -4.0