==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 06-MAY-05 1ZLE . COMPND 2 MOLECULE: PTR NECROSIS TOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PYRENOPHORA TRITICI-REPENTIS; . AUTHOR G.N.SARMA,V.A.MANNING,L.M.CIUFFETTI,P.A.KARPLUS . 315 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14764.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 44.8 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 . 9 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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-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 . 28 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 2.9 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 3 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 4 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 . 3 3 0 0 6 0 3 3 0 0 3 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 2 1 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 61 A X 0 0 73 0, 0.0 2,-0.2 0, 0.0 86,-0.2 0.000 360.0 360.0 360.0 127.1 46.1 14.2 -85.1 2 62 A G B -A 86 0A 35 84,-2.5 84,-2.5 1,-0.0 181,-0.2 -0.736 360.0 -86.5-115.1 170.5 43.3 11.6 -84.6 3 63 A S 0 0 69 -2,-0.2 82,-0.1 82,-0.2 -1,-0.0 -0.486 360.0 360.0 -79.6 147.6 40.9 10.0 -87.1 4 64 A C 0 0 62 -2,-0.2 -1,-0.1 80,-0.1 82,-0.0 -0.394 360.0 360.0 -92.0 360.0 37.6 11.7 -88.1 5 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 6 80 A G 0 0 97 0, 0.0 2,-0.5 0, 0.0 96,-0.4 0.000 360.0 360.0 360.0-127.4 50.7 35.4 -88.9 7 81 A Q - 0 0 87 94,-0.1 2,-0.4 92,-0.1 94,-0.2 -0.753 360.0-155.5 -91.4 128.5 48.8 34.0 -85.9 8 82 A V E -I 100 0B 31 92,-2.7 92,-1.6 -2,-0.5 2,-0.5 -0.856 18.7-117.0-110.3 143.5 45.0 33.8 -86.2 9 83 A D E +I 99 0B 84 -2,-0.4 90,-0.2 90,-0.2 3,-0.2 -0.621 33.4 171.4 -75.5 118.1 42.3 33.8 -83.5 10 84 A I >> + 0 0 1 88,-2.1 4,-2.2 -2,-0.5 3,-1.7 0.248 41.1 113.4-114.6 11.7 40.4 30.5 -83.6 11 85 A D H 3> + 0 0 28 87,-0.6 4,-2.6 1,-0.3 5,-0.2 0.799 65.1 72.2 -50.1 -35.4 38.4 30.9 -80.3 12 86 A S H 34 S+ 0 0 78 1,-0.2 -1,-0.3 2,-0.2 5,-0.2 0.827 113.0 25.9 -55.0 -33.4 35.1 31.0 -82.3 13 87 A V H X4 S+ 0 0 0 -3,-1.7 3,-0.8 2,-0.1 -2,-0.2 0.866 122.2 50.8 -95.0 -48.2 35.5 27.3 -83.1 14 88 A I H 3< S+ 0 0 4 -4,-2.2 -3,-0.2 1,-0.3 -2,-0.2 0.919 125.8 28.8 -58.6 -44.3 37.5 26.0 -80.1 15 89 A L T 3< S+ 0 0 57 -4,-2.6 -1,-0.3 -5,-0.2 -3,-0.2 0.309 106.8 103.1 -98.5 8.8 35.2 27.7 -77.6 16 90 A G S < S- 0 0 19 -3,-0.8 -3,-0.1 -5,-0.2 3,-0.1 -0.112 76.8 -92.6 -79.5-179.0 32.1 27.5 -79.9 17 91 A R > - 0 0 207 -5,-0.2 3,-2.5 1,-0.1 19,-0.2 -0.433 58.6 -71.4 -85.1 165.2 29.2 25.1 -79.7 18 92 A P T 3 S+ 0 0 78 0, 0.0 19,-0.2 0, 0.0 -1,-0.1 -0.426 127.9 34.8 -56.1 129.6 28.9 21.8 -81.7 19 93 A G T 3 S+ 0 0 57 17,-3.4 18,-0.1 1,-0.4 -6,-0.0 0.092 82.3 140.6 105.2 -22.3 28.5 22.9 -85.3 20 94 A A < - 0 0 25 -3,-2.5 16,-3.0 16,-0.2 -1,-0.4 -0.313 29.1-178.9 -54.8 131.4 30.7 26.0 -85.0 21 95 A I E +B 35 0A 125 14,-0.2 2,-0.3 -3,-0.1 14,-0.2 -0.951 14.9 170.7-138.1 154.7 32.8 26.5 -88.2 22 96 A G E -B 34 0A 16 12,-2.0 12,-2.4 -2,-0.3 2,-0.4 -0.983 15.2-152.4-156.7 157.7 35.5 28.8 -89.6 23 97 A S E -B 33 0A 88 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.998 10.4-171.2-137.7 134.9 37.8 29.1 -92.5 24 98 A W E -B 32 0A 53 8,-2.8 8,-2.5 -2,-0.4 2,-0.8 -0.975 18.7-148.8-130.6 122.6 41.2 30.9 -92.7 25 99 A E E +B 31 0A 141 -2,-0.4 6,-0.2 6,-0.2 3,-0.1 -0.781 19.8 179.4 -82.2 109.5 43.4 31.6 -95.7 26 100 A L - 0 0 31 4,-1.9 2,-0.3 -2,-0.8 -1,-0.2 0.780 64.1 -20.1 -87.9 -30.1 46.8 31.6 -94.1 27 101 A N S S- 0 0 45 3,-1.4 -1,-0.2 -3,-0.1 3,-0.1 -0.916 84.9 -73.6-156.3-171.5 48.8 32.2 -97.3 28 102 A N S S+ 0 0 140 -2,-0.3 3,-0.1 1,-0.2 21,-0.0 0.680 129.5 33.6 -62.6 -19.5 48.4 32.0 -101.1 29 103 A F S S+ 0 0 108 1,-0.1 20,-2.3 19,-0.1 2,-0.5 0.698 110.6 63.2-107.5 -26.8 48.7 28.2 -101.0 30 104 A I E + C 0 48A 2 18,-0.2 -4,-1.9 19,-0.1 -3,-1.4 -0.903 45.5 174.3-120.5 128.6 47.1 27.1 -97.7 31 105 A T E -BC 25 47A 17 16,-2.5 16,-2.4 -2,-0.5 2,-0.5 -0.992 14.3-158.6-126.0 135.2 43.6 27.4 -96.3 32 106 A I E -BC 24 46A 0 -8,-2.5 -8,-2.8 -2,-0.4 2,-0.4 -0.961 2.3-163.6-114.9 126.4 42.5 25.8 -93.0 33 107 A G E -BC 23 45A 14 12,-3.4 12,-3.1 -2,-0.5 2,-0.4 -0.887 4.1-163.8-102.9 141.3 39.0 25.0 -92.0 34 108 A L E +BC 22 44A 2 -12,-2.4 -12,-2.0 -2,-0.4 2,-0.4 -0.994 8.7 178.3-122.5 136.5 38.0 24.2 -88.4 35 109 A N E -BC 21 43A 48 8,-2.3 8,-3.3 -2,-0.4 2,-0.9 -0.976 24.9-140.4-138.5 119.5 34.7 22.5 -87.4 36 110 A R E - C 0 42A 0 -16,-3.0 -17,-3.4 -2,-0.4 6,-0.2 -0.708 21.5-178.7 -81.4 109.5 33.6 21.7 -83.9 37 111 A V - 0 0 63 4,-1.4 2,-0.3 -2,-0.9 -1,-0.2 0.846 62.1 -22.7 -81.4 -34.2 32.0 18.3 -84.3 38 112 A N S S- 0 0 65 3,-1.5 3,-0.4 -20,-0.1 -1,-0.1 -0.888 83.2 -71.9-156.7-171.9 31.0 17.8 -80.6 39 113 A A S S+ 0 0 42 -2,-0.3 52,-1.7 1,-0.2 53,-0.4 0.625 129.7 36.0 -63.9 -13.8 31.9 19.0 -77.1 40 114 A D S S+ 0 0 79 50,-0.2 49,-1.1 1,-0.1 2,-0.4 0.588 111.3 57.5-114.1 -17.2 35.2 17.0 -77.2 41 115 A T E - D 0 88A 34 -3,-0.4 -3,-1.5 47,-0.2 -4,-1.4 -0.965 47.2-168.7-138.4 135.6 36.4 17.2 -80.8 42 116 A V E -CD 36 87A 1 45,-2.4 45,-3.0 -2,-0.4 2,-0.5 -0.977 19.8-143.3-118.6 132.9 37.5 19.7 -83.4 43 117 A R E -CD 35 86A 60 -8,-3.3 -8,-2.3 -2,-0.4 2,-0.5 -0.832 8.5-154.9 -98.4 132.2 38.0 18.7 -87.0 44 118 A V E -CD 34 85A 1 41,-3.3 41,-1.7 -2,-0.5 2,-0.4 -0.931 8.1-167.5-106.6 123.0 40.8 20.4 -89.0 45 119 A N E -CD 33 84A 49 -12,-3.1 -12,-3.4 -2,-0.5 2,-0.4 -0.932 7.0-164.7-111.2 136.4 40.4 20.5 -92.8 46 120 A I E -CD 32 83A 5 37,-2.6 37,-1.9 -2,-0.4 2,-0.4 -0.965 16.0-176.6-125.7 134.4 43.4 21.5 -94.9 47 121 A R E +CD 31 82A 126 -16,-2.4 -16,-2.5 -2,-0.4 2,-0.4 -0.990 13.2 172.8-124.6 124.7 43.8 22.6 -98.6 48 122 A N E +CD 30 81A 2 33,-2.1 33,-3.0 -2,-0.4 -18,-0.2 -0.950 16.9 176.2-136.0 111.1 47.3 23.1 -99.7 49 123 A T S S+ 0 0 88 -20,-2.3 2,-0.1 -2,-0.4 -19,-0.1 0.290 70.1 48.4 -95.4 8.3 48.1 23.8 -103.4 50 124 A G S S- 0 0 12 1,-0.3 3,-0.1 -21,-0.2 31,-0.1 -0.337 101.1 -35.7-124.8-152.7 51.9 24.4 -102.7 51 125 A R S S- 0 0 141 1,-0.2 -1,-0.3 -2,-0.1 164,-0.1 -0.242 76.7 -77.0 -70.9 160.3 54.8 22.8 -101.0 52 126 A T + 0 0 23 162,-0.3 27,-0.2 28,-0.1 2,-0.2 -0.288 59.9 166.7 -57.6 135.8 54.6 21.0 -97.6 53 127 A N E -J 78 0B 2 25,-2.2 25,-2.9 -3,-0.1 2,-0.3 -0.584 27.5-114.2-132.9-162.6 54.2 23.4 -94.7 54 128 A R E -J 77 0B 1 23,-0.3 49,-2.3 -2,-0.2 2,-0.5 -0.998 8.7-142.6-148.0 136.9 53.2 23.0 -91.0 55 129 A L E -JK 76 102B 0 21,-3.0 21,-2.6 -2,-0.3 2,-0.5 -0.894 16.4-163.7 -99.3 128.4 50.4 24.2 -88.8 56 130 A I E -JK 75 101B 0 45,-3.0 45,-1.6 -2,-0.5 2,-0.5 -0.955 1.3-161.6-115.9 124.4 51.2 25.2 -85.2 57 131 A I E +JK 74 100B 3 17,-3.0 16,-2.3 -2,-0.5 17,-1.5 -0.917 15.8 170.6-109.8 125.7 48.4 25.5 -82.6 58 132 A T E -JK 72 99B 0 41,-2.3 41,-3.1 -2,-0.5 2,-0.4 -0.851 25.3-145.7-128.4 164.0 49.0 27.4 -79.4 59 133 A Q E -JK 71 98B 1 12,-2.0 12,-2.4 -2,-0.3 2,-0.3 -0.994 23.9-149.7-134.4 123.7 46.9 28.7 -76.5 60 134 A W E +J 70 0B 38 37,-2.3 2,-0.3 -2,-0.4 36,-0.3 -0.721 16.8 178.9-108.1 144.4 47.8 32.0 -75.0 61 135 A D E -J 69 0B 61 8,-2.7 8,-2.6 -2,-0.3 2,-0.5 -0.949 20.8-145.5-132.1 151.6 47.5 33.5 -71.5 62 136 A N E -J 68 0B 111 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.949 29.9-178.2-117.6 106.8 48.6 36.8 -70.1 63 137 A T E > -J 67 0B 50 4,-2.0 4,-2.4 -2,-0.5 -2,-0.0 -0.723 37.8-118.9-108.2 157.5 49.7 36.2 -66.5 64 138 A V T 4 S+ 0 0 156 -2,-0.3 -1,-0.1 1,-0.2 0, 0.0 0.864 113.7 37.0 -60.6 -38.7 51.0 38.7 -63.9 65 139 A T T 4 S+ 0 0 128 1,-0.1 -1,-0.2 2,-0.1 -3,-0.0 0.833 130.3 26.0 -83.2 -36.5 54.4 37.0 -63.6 66 140 A R T 4 S- 0 0 70 1,-0.3 -2,-0.2 3,-0.0 -1,-0.1 0.529 84.4-154.3-109.5 -10.0 55.0 35.9 -67.2 67 141 A G E < +J 63 0B 23 -4,-2.4 -4,-2.0 2,-0.0 2,-0.6 -0.405 69.0 6.7 62.6-142.6 53.0 38.4 -69.4 68 142 A D E S+J 62 0B 100 -6,-0.2 230,-0.5 -2,-0.1 2,-0.3 -0.573 83.5 152.5 -76.7 113.7 52.1 37.0 -72.8 69 143 A V E -J 61 0B 4 -8,-2.6 -8,-2.7 -2,-0.6 2,-0.3 -0.956 28.0-141.8-141.0 157.5 53.0 33.3 -72.9 70 144 A Y E -Jl 60 299B 3 228,-1.6 230,-1.6 -2,-0.3 2,-0.4 -0.788 8.2-142.9-117.8 159.6 51.7 30.3 -74.8 71 145 A E E -Jl 59 300B 21 -12,-2.4 -12,-2.0 -2,-0.3 2,-0.6 -0.991 30.5-126.8-111.9 131.6 51.1 26.6 -74.3 72 146 A L E -J 58 0B 3 228,-1.8 -14,-0.2 -2,-0.4 3,-0.1 -0.694 26.7-179.3 -77.3 120.3 51.9 24.5 -77.3 73 147 A F E - 0 0 39 -16,-2.3 2,-0.3 -2,-0.6 -15,-0.2 0.913 57.3 -64.1 -82.4 -49.0 48.9 22.3 -78.2 74 148 A G E -J 57 0B 2 -17,-1.5 -17,-3.0 2,-0.0 -1,-0.3 -0.962 37.6-127.4 177.7 173.5 50.5 20.6 -81.2 75 149 A D E -J 56 0B 13 -2,-0.3 2,-0.4 -19,-0.2 -19,-0.2 -0.992 21.7-161.4-146.1 147.8 51.9 21.1 -84.7 76 150 A Y E -J 55 0B 10 -21,-2.6 -21,-3.0 -2,-0.3 -23,-0.1 -0.989 21.1-115.6-142.9 127.7 50.9 19.2 -87.8 77 151 A A E -J 54 0B 1 -2,-0.4 2,-0.5 -23,-0.2 -23,-0.3 -0.337 22.5-154.1 -59.4 141.7 52.5 18.6 -91.3 78 152 A L E -J 53 0B 0 -25,-2.9 -25,-2.2 -2,-0.0 3,-0.1 -0.870 16.6-173.6-123.1 94.8 50.5 20.1 -94.2 79 153 A I - 0 0 0 -2,-0.5 2,-0.2 -27,-0.2 -29,-0.1 -0.204 38.7 -76.1 -79.6 174.2 51.2 18.1 -97.4 80 154 A Q S S+ 0 0 124 -31,-0.1 2,-0.3 -33,-0.1 -31,-0.2 -0.504 97.4 28.4 -72.4 141.1 50.0 19.0 -100.8 81 155 A G E S- D 0 48A 27 -33,-3.0 -33,-2.1 -2,-0.2 2,-0.4 -0.724 98.9 -48.2 112.0-160.3 46.3 18.3 -101.5 82 156 A R E + D 0 47A 97 97,-0.5 99,-1.6 -2,-0.3 2,-0.3 -0.955 63.0 136.7-121.7 134.4 43.2 18.1 -99.3 83 157 A G E -eD 181 46A 0 -37,-1.9 -37,-2.6 -2,-0.4 2,-0.3 -0.872 28.7-140.1-158.0-170.1 42.9 16.3 -96.0 84 158 A S E +eD 182 45A 0 97,-1.6 99,-1.9 -2,-0.3 2,-0.3 -0.974 10.4 179.0-155.6 157.3 41.7 16.3 -92.4 85 159 A F E - 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