==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-JUL-93 2PLH . COMPND 2 MOLECULE: ALPHA-1-PUROTHIONIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR M.M.TEETER,B.STEC,U.RAO . 45 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3469.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 25 55.6 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 . 4 8.9 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 . 2 4.4 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 33.3 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 0 1 0 1 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 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 K 0 0 129 0, 0.0 33,-2.5 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 133.7 10.5 8.6 24.5 2 2 A S E -A 33 0A 20 31,-0.2 2,-0.4 37,-0.1 31,-0.2 -0.756 360.0-175.9 -89.1 117.1 14.3 8.0 24.8 3 3 A a E -A 32 0A 0 29,-3.7 29,-3.5 -2,-0.6 2,-0.3 -0.945 7.8-161.5-118.0 130.5 16.4 11.1 24.7 4 4 A b E -A 31 0A 0 41,-2.6 41,-1.3 -2,-0.4 27,-0.2 -0.854 27.6-135.3-122.6 149.7 20.2 10.9 24.8 5 5 A R S S+ 0 0 153 25,-1.1 2,-0.3 -2,-0.3 26,-0.1 0.840 88.1 1.2 -63.8 -39.7 23.2 13.1 25.5 6 6 A S S > S- 0 0 53 24,-0.1 4,-0.9 37,-0.1 -1,-0.1 -0.902 73.6-102.1-147.9 172.9 25.2 12.0 22.5 7 7 A T H > S+ 0 0 85 -2,-0.3 4,-2.3 1,-0.2 3,-0.2 0.841 125.2 56.4 -67.3 -34.2 25.2 9.7 19.5 8 8 A L H > S+ 0 0 136 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.889 104.2 53.7 -62.7 -38.9 27.3 7.4 21.5 9 9 A G H > S+ 0 0 3 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.729 108.0 51.2 -65.7 -25.3 24.5 7.5 24.1 10 10 A R H X S+ 0 0 48 -4,-0.9 4,-3.1 2,-0.2 5,-0.2 0.933 110.7 44.9 -76.2 -49.0 22.1 6.4 21.3 11 11 A N H X S+ 0 0 109 -4,-2.3 4,-2.4 1,-0.2 5,-0.3 0.985 114.0 49.8 -56.3 -62.4 24.1 3.4 20.1 12 12 A c H X S+ 0 0 49 -4,-2.3 4,-0.7 1,-0.3 -1,-0.2 0.797 115.7 46.4 -45.6 -38.4 24.7 2.3 23.6 13 13 A Y H X S+ 0 0 10 -4,-0.9 4,-1.6 2,-0.2 -1,-0.3 0.860 111.1 46.9 -77.3 -41.3 21.0 2.7 24.2 14 14 A N H < S+ 0 0 100 -4,-3.1 -2,-0.2 -3,-0.2 -1,-0.2 0.762 117.1 46.5 -69.1 -27.4 19.6 1.0 21.0 15 15 A L H < S+ 0 0 137 -4,-2.4 4,-0.4 -5,-0.2 3,-0.3 0.576 108.9 53.4 -88.9 -22.3 22.0 -1.9 21.6 16 16 A d H >X S+ 0 0 26 -4,-0.7 4,-3.9 -5,-0.3 3,-0.9 0.842 96.9 67.5 -81.7 -38.4 21.2 -2.3 25.4 17 17 A R T 3< S+ 0 0 100 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.1 0.478 85.7 70.6 -58.6 -11.5 17.5 -2.5 24.6 18 18 A A T 34 S+ 0 0 78 -3,-0.3 -1,-0.2 1,-0.1 -2,-0.1 0.951 122.7 10.3 -70.0 -50.3 18.0 -5.9 23.0 19 19 A R T <4 S+ 0 0 230 -3,-0.9 -2,-0.2 -4,-0.4 2,-0.2 0.763 124.0 61.6 -97.7 -37.1 18.8 -7.4 26.4 20 20 A G S < S- 0 0 12 -4,-3.9 -4,-0.0 1,-0.1 0, 0.0 -0.615 75.5-107.7-106.2 163.0 17.8 -4.7 28.9 21 21 A A > - 0 0 60 -2,-0.2 4,-1.6 1,-0.0 -1,-0.1 -0.064 39.7 -99.5 -71.5 174.1 14.7 -2.8 30.0 22 22 A Q H > S+ 0 0 106 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.941 118.3 41.6 -62.8 -56.9 14.0 0.9 29.4 23 23 A K H > S+ 0 0 181 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.789 112.3 53.3 -67.9 -35.3 15.1 2.3 32.7 24 24 A L H > S+ 0 0 98 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.947 115.9 40.8 -64.0 -48.1 18.2 0.1 33.1 25 25 A d H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 5,-0.2 0.797 109.9 58.3 -65.7 -39.4 19.4 1.2 29.7 26 26 A A H X>S+ 0 0 10 -4,-2.2 5,-3.3 1,-0.2 4,-0.8 0.939 112.9 40.2 -56.4 -50.4 18.3 4.8 30.2 27 27 A G H <5S+ 0 0 63 -4,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.797 116.1 49.5 -66.1 -40.4 20.6 5.0 33.3 28 28 A V H <5S+ 0 0 86 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.803 118.0 37.1 -71.8 -38.8 23.5 3.1 31.8 29 29 A c H <5S- 0 0 9 -4,-2.3 -2,-0.2 -5,-0.1 -24,-0.2 0.483 112.2-113.1 -94.7 -8.8 23.8 5.0 28.6 30 30 A R T <5 + 0 0 179 -4,-0.8 -25,-1.1 1,-0.3 2,-0.3 0.917 69.5 138.2 73.0 50.9 23.0 8.4 30.1 31 31 A b E < -A 4 0A 11 -5,-3.3 2,-0.3 -6,-0.2 -1,-0.3 -0.852 42.2-139.2-120.6 157.4 19.6 8.8 28.3 32 32 A K E -A 3 0A 110 -29,-3.5 -29,-3.7 -2,-0.3 2,-0.6 -0.852 4.8-140.4-120.9 151.1 16.3 10.1 29.6 33 33 A I E -A 2 0A 61 -2,-0.3 -31,-0.2 -31,-0.2 2,-0.1 -0.942 25.7-164.2-118.1 108.0 12.7 9.0 29.1 34 34 A S - 0 0 27 -33,-2.5 5,-0.1 -2,-0.6 0, 0.0 -0.426 24.9-140.4 -92.9 167.9 10.2 11.8 28.7 35 35 A S S S+ 0 0 130 -2,-0.1 -1,-0.1 3,-0.1 0, 0.0 0.827 83.3 70.4 -89.0 -43.5 6.5 12.0 28.8 36 36 A G S S- 0 0 46 2,-0.2 -2,-0.1 1,-0.1 3,-0.0 0.273 90.2-114.8 -60.3-168.2 6.0 14.4 26.0 37 37 A L S S+ 0 0 169 2,-0.0 2,-0.3 -36,-0.0 -1,-0.1 0.512 93.3 75.9-108.4 -17.6 6.6 13.6 22.3 38 38 A S S S- 0 0 99 -37,-0.0 -2,-0.2 -35,-0.0 -3,-0.1 -0.770 78.9-126.8-100.6 142.8 9.5 16.0 22.0 39 39 A a - 0 0 27 -2,-0.3 -37,-0.1 1,-0.1 -2,-0.0 -0.782 32.1-104.7 -93.3 129.9 13.0 15.4 23.3 40 40 A P - 0 0 52 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.127 26.9-112.6 -47.5 163.3 14.7 18.1 25.5 41 41 A K S S+ 0 0 210 1,-0.2 -2,-0.0 3,-0.1 0, 0.0 0.761 118.8 52.6 -71.8 -27.8 17.4 20.4 24.2 42 42 A G S S+ 0 0 51 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.557 116.1 39.3 -84.4 -13.0 20.0 18.7 26.5 43 43 A F + 0 0 24 -3,-0.5 -1,-0.2 1,-0.1 -38,-0.2 -0.657 69.3 142.5-138.3 69.3 19.0 15.2 25.2 44 44 A P 0 0 74 0, 0.0 -39,-0.2 0, 0.0 -5,-0.1 0.901 360.0 360.0 -78.8 -41.5 18.5 15.6 21.4 45 45 A K 0 0 108 -41,-1.3 -41,-2.6 -42,-0.1 -38,-0.1 0.105 360.0 360.0 -74.7 360.0 19.9 12.3 20.3