==== 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 03-DEC-02 1NBL . COMPND 2 MOLECULE: HELLETHIONIN D; . SOURCE 2 ORGANISM_SCIENTIFIC: HELLEBORUS PURPURASCENS; . AUTHOR A.G.MILBRADT,F.KEREK,L.MORODER,C.RENNER . 46 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3107.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 23 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 . 2 4.3 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 . 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 . 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 . 1 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 2.2 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 1 0 0 0 0 1 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 115 0, 0.0 34,-1.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 130.8 3.2 7.5 -4.1 2 2 A S - 0 0 24 32,-0.3 2,-0.3 34,-0.0 32,-0.2 -0.997 360.0-169.0-135.2 131.3 1.9 4.5 -2.0 3 3 A a - 0 0 0 -2,-0.4 30,-2.1 30,-0.1 2,-0.3 -0.965 8.3-146.6-131.1 140.0 3.9 1.2 -1.4 4 4 A b B -A 32 0A 0 42,-0.6 42,-2.4 -2,-0.3 28,-0.2 -0.748 23.7-122.4-111.5 150.1 2.8 -2.1 0.1 5 5 A R S S+ 0 0 131 26,-0.6 2,-0.3 25,-0.4 27,-0.1 0.517 96.3 1.4 -78.3 -0.6 4.7 -4.6 2.2 6 6 A N S > S- 0 0 77 38,-0.1 4,-2.5 39,-0.1 5,-0.1 -0.937 72.2-109.2-165.9 166.2 4.0 -7.2 -0.5 7 7 A T H > S+ 0 0 89 -2,-0.3 4,-1.4 1,-0.2 -2,-0.1 0.741 124.9 59.2 -63.6 -26.3 2.2 -7.7 -3.8 8 8 A L H > S+ 0 0 123 2,-0.2 4,-2.6 3,-0.2 -1,-0.2 0.883 107.2 44.0 -53.6 -50.9 -0.2 -9.6 -1.6 9 9 A A H > S+ 0 0 5 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.845 111.7 52.7 -74.2 -38.0 -0.7 -6.4 0.4 10 10 A R H X S+ 0 0 44 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.806 109.4 50.0 -50.5 -43.4 -0.9 -4.5 -2.8 11 11 A N H X S+ 0 0 96 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.965 113.2 44.9 -69.1 -51.2 -3.6 -7.0 -3.9 12 12 A c H X S+ 0 0 52 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.810 115.4 50.3 -47.0 -44.4 -5.5 -6.4 -0.6 13 13 A Y H X S+ 0 0 15 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.900 111.5 44.5 -70.0 -46.0 -4.9 -2.6 -1.1 14 14 A N H X S+ 0 0 79 -4,-2.7 4,-1.1 2,-0.2 -2,-0.2 0.788 116.5 50.6 -64.6 -31.8 -6.2 -2.6 -4.7 15 15 A A H X S+ 0 0 45 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.864 108.5 48.0 -74.5 -42.9 -9.1 -4.8 -3.3 16 16 A d H <>S+ 0 0 10 -4,-2.5 5,-1.1 2,-0.2 -2,-0.2 0.869 110.1 54.5 -64.1 -33.4 -9.8 -2.4 -0.4 17 17 A R H <5S+ 0 0 121 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.832 108.3 48.7 -68.3 -31.5 -9.7 0.3 -3.1 18 18 A F H <5S+ 0 0 193 -4,-1.1 -2,-0.2 -5,-0.1 -1,-0.2 0.957 112.4 62.4 -60.0 -55.8 -12.4 -1.9 -4.8 19 19 A T T <5S- 0 0 80 -4,-2.7 -3,-0.0 1,-0.1 0, 0.0 0.089 107.7 -93.2 -64.3 177.5 -14.3 -2.0 -1.5 20 20 A G T 5S+ 0 0 96 2,-0.0 2,-0.6 0, 0.0 -3,-0.1 -0.049 92.4 114.7 -83.8 29.6 -15.8 0.9 0.6 21 21 A G < - 0 0 10 -5,-1.1 -2,-0.0 -6,-0.2 5,-0.0 -0.941 67.2-130.8-100.0 117.0 -12.5 1.0 2.4 22 22 A S > - 0 0 56 -2,-0.6 4,-1.9 1,-0.1 5,-0.1 -0.049 28.6 -94.4 -57.2 166.0 -10.7 4.3 1.7 23 23 A Q H > S+ 0 0 108 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.827 127.6 50.4 -58.9 -39.9 -7.1 4.6 0.7 24 24 A P H > S+ 0 0 86 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.953 108.8 51.3 -60.1 -53.5 -6.0 5.1 4.3 25 25 A T H > S+ 0 0 46 2,-0.2 4,-3.0 1,-0.2 5,-0.4 0.804 110.3 51.2 -52.1 -35.6 -8.0 2.0 5.4 26 26 A d H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 6,-0.4 0.983 110.7 45.8 -66.7 -56.6 -6.1 0.2 2.5 27 27 A G H < S+ 0 0 15 -4,-2.4 5,-0.5 4,-0.2 -2,-0.2 0.697 120.7 43.8 -60.1 -19.6 -2.7 1.3 3.7 28 28 A I H >< S+ 0 0 107 -4,-1.8 3,-0.6 3,-0.2 -2,-0.2 0.937 118.8 35.7 -82.3 -63.3 -3.8 0.4 7.2 29 29 A L H 3< S+ 0 0 123 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.2 0.905 129.6 36.9 -65.2 -42.7 -5.5 -3.0 6.9 30 30 A c T 3< S- 0 0 7 -4,-2.4 -25,-0.4 -5,-0.4 -1,-0.3 0.420 112.3-122.8 -83.9 -3.9 -3.1 -4.1 4.2 31 31 A D < + 0 0 70 -3,-0.6 -26,-0.6 -5,-0.3 -3,-0.2 0.902 58.0 149.6 58.4 46.6 -0.2 -2.2 6.0 32 32 A b B -A 4 0A 8 -5,-0.5 -28,-0.2 -6,-0.4 -1,-0.2 -0.559 25.6-161.8 -98.3 168.8 0.7 0.0 3.0 33 33 A I - 0 0 64 -30,-2.1 2,-0.3 -2,-0.2 -30,-0.1 -0.504 20.9-105.3-131.3-164.4 2.2 3.6 3.3 34 34 A H - 0 0 131 -32,-0.2 2,-0.3 -2,-0.2 -32,-0.3 -0.925 36.8-173.8-137.0 115.4 2.8 6.8 1.4 35 35 A V - 0 0 12 -34,-1.1 5,-0.1 -2,-0.3 -2,-0.0 -0.759 34.9-171.1-101.3 150.9 6.3 7.7 0.1 36 36 A T + 0 0 139 -2,-0.3 -1,-0.1 3,-0.1 -34,-0.0 -0.435 59.6 134.2-116.7 48.6 7.9 10.6 -1.5 37 37 A T S S- 0 0 66 1,-0.1 3,-0.1 -36,-0.0 -2,-0.0 -0.011 78.1-106.0 -65.2-177.2 10.8 8.1 -1.9 38 38 A T S S- 0 0 145 1,-0.4 2,-0.3 0, 0.0 -1,-0.1 0.861 98.3 -28.5 -64.7 -49.7 12.8 7.5 -5.0 39 39 A T S S- 0 0 93 -38,-0.0 -1,-0.4 -36,-0.0 -3,-0.1 -0.918 99.9 -42.4-165.6 169.9 10.9 4.2 -5.3 40 40 A a S S- 0 0 34 -2,-0.3 -38,-0.0 5,-0.1 -36,-0.0 -0.270 71.5-127.8 -58.0 121.6 9.1 1.6 -3.0 41 41 A P - 0 0 35 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.025 18.1-102.5 -74.8 173.0 11.3 1.1 0.0 42 42 A S S S+ 0 0 129 1,-0.2 -2,-0.1 2,-0.1 0, 0.0 0.779 123.2 56.9 -56.9 -35.3 12.8 -1.9 1.9 43 43 A S S S+ 0 0 88 1,-0.3 -1,-0.2 2,-0.1 -3,-0.1 0.773 124.6 20.5 -70.3 -27.7 10.1 -1.4 4.5 44 44 A H + 0 0 19 -3,-0.5 -1,-0.3 1,-0.1 -39,-0.2 -0.726 69.5 178.7-144.2 82.4 7.4 -1.8 1.7 45 45 A P 0 0 88 0, 0.0 -40,-0.2 0, 0.0 -5,-0.1 0.787 360.0 360.0 -64.4 -33.6 8.7 -3.6 -1.5 46 46 A S 0 0 33 -42,-2.4 -42,-0.6 -43,-0.0 -39,-0.1 -0.230 360.0 360.0 -88.1 360.0 5.4 -3.6 -3.5