==== 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 1ZLD . 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 . 103 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6284.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 64 62.1 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 . 46 44.7 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 . 3 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 6 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 1.9 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 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 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 1 0 0 2 0 0 2 0 1 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 2 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 61 A X 0 0 131 0, 0.0 86,-0.2 0, 0.0 84,-0.0 0.000 360.0 360.0 360.0-165.9 6.1 -4.2 26.5 2 62 A G 0 0 87 84,-1.3 85,-0.2 0, 0.0 83,-0.0 -0.240 360.0 360.0 120.9 360.0 3.0 -2.1 27.1 3 ! 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 4 78 A N > 0 0 137 0, 0.0 3,-1.7 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 148.0 30.2 -2.4 22.7 5 79 A I T 3 + 0 0 176 1,-0.2 3,-0.1 96,-0.0 0, 0.0 -0.390 360.0 16.3 -64.1 128.7 29.8 -3.9 19.2 6 80 A G T 3 S+ 0 0 45 1,-0.3 96,-0.3 -2,-0.1 2,-0.3 0.121 95.2 119.6 96.8 -19.1 26.2 -3.7 18.1 7 81 A Q < - 0 0 35 -3,-1.7 2,-0.3 94,-0.1 -1,-0.3 -0.599 41.6-166.7 -86.2 142.1 25.0 -1.1 20.6 8 82 A V E -A 100 0A 36 92,-2.3 92,-1.6 -2,-0.3 2,-0.5 -0.960 25.8-113.3-124.6 147.1 23.6 2.3 19.5 9 83 A D E +A 99 0A 85 -2,-0.3 90,-0.2 90,-0.2 3,-0.2 -0.634 30.9 176.6 -78.1 121.3 22.9 5.4 21.6 10 84 A I >> + 0 0 0 88,-2.3 4,-2.4 -2,-0.5 3,-1.5 0.218 45.3 112.4-111.5 16.7 19.2 6.1 21.7 11 85 A D H 3> + 0 0 26 87,-0.5 4,-2.2 1,-0.3 5,-0.2 0.782 64.0 72.9 -60.2 -27.9 19.3 9.2 24.0 12 86 A S H 34 S+ 0 0 78 -3,-0.2 -1,-0.3 1,-0.2 9,-0.1 0.822 113.8 24.2 -58.3 -32.0 18.1 11.4 21.2 13 87 A V H X4 S+ 0 0 0 -3,-1.5 3,-0.7 2,-0.1 -2,-0.2 0.828 123.2 50.8 -96.9 -47.5 14.6 9.9 21.5 14 88 A I H 3< S+ 0 0 0 -4,-2.4 79,-0.2 1,-0.2 -3,-0.2 0.913 122.8 32.6 -60.1 -41.6 14.5 8.6 25.1 15 89 A L T 3< S+ 0 0 53 -4,-2.2 -1,-0.2 -5,-0.2 -3,-0.1 0.379 103.5 101.2 -95.2 3.6 15.7 12.0 26.5 16 90 A G S < S- 0 0 15 -3,-0.7 3,-0.1 -5,-0.2 -3,-0.1 -0.362 81.2 -97.0 -81.0 163.8 13.9 14.0 23.8 17 91 A R > - 0 0 211 1,-0.2 3,-2.2 -2,-0.1 19,-0.2 -0.339 60.6 -72.2 -67.0 160.6 10.7 15.9 24.2 18 92 A P T 3 S+ 0 0 65 0, 0.0 19,-0.2 0, 0.0 -1,-0.2 -0.318 125.4 46.0 -49.3 142.2 7.5 14.2 22.9 19 93 A G T 3 S+ 0 0 54 17,-3.2 18,-0.1 1,-0.4 -2,-0.0 -0.060 78.9 137.9 106.3 -26.2 7.6 14.2 19.2 20 94 A A < - 0 0 23 -3,-2.2 16,-2.3 -7,-0.2 -1,-0.4 -0.179 29.3-179.9 -59.2 139.4 11.2 13.1 19.0 21 95 A I E +D 35 0B 125 14,-0.2 2,-0.3 -3,-0.1 14,-0.2 -0.991 11.8 166.3-142.6 147.5 11.9 10.4 16.3 22 96 A G E -D 34 0B 17 12,-2.2 12,-2.3 -2,-0.3 2,-0.3 -0.974 16.2-153.3-150.6 162.5 14.8 8.4 15.1 23 97 A S E -D 33 0B 88 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.977 10.2-173.2-145.6 134.1 15.5 5.4 12.9 24 98 A W E -D 32 0B 46 8,-2.7 8,-2.7 -2,-0.3 2,-0.8 -0.954 22.6-143.6-124.1 139.3 18.4 2.9 12.9 25 99 A E E -D 31 0B 168 -2,-0.4 6,-0.2 6,-0.2 3,-0.1 -0.906 22.0-179.3 -95.3 108.0 19.3 0.1 10.6 26 100 A L - 0 0 35 4,-1.7 2,-0.3 -2,-0.8 5,-0.2 0.793 65.3 -19.8 -84.3 -28.1 20.7 -2.4 13.1 27 101 A N S S- 0 0 50 3,-1.3 -1,-0.1 -3,-0.1 3,-0.1 -0.901 86.2 -73.8-155.3-168.8 21.6 -5.0 10.5 28 102 A N S S+ 0 0 162 -2,-0.3 3,-0.1 1,-0.2 21,-0.0 0.674 129.1 35.0 -65.3 -15.2 20.7 -5.9 6.9 29 103 A F S S+ 0 0 109 1,-0.2 20,-2.4 19,-0.1 2,-0.5 0.680 108.4 64.2-110.6 -25.6 17.3 -7.3 8.0 30 104 A I E - E 0 48B 1 18,-0.2 -4,-1.7 19,-0.1 -3,-1.3 -0.925 46.9-179.3-123.6 123.0 16.1 -5.1 10.8 31 105 A T E -DE 25 47B 35 16,-2.4 16,-2.2 -2,-0.5 2,-0.5 -0.973 12.2-163.3-111.9 131.5 15.2 -1.4 11.0 32 106 A I E -DE 24 46B 0 -8,-2.7 -8,-2.7 -2,-0.4 2,-0.4 -0.974 3.1-168.9-118.6 120.4 14.1 0.1 14.3 33 107 A G E -DE 23 45B 11 12,-2.9 12,-2.9 -2,-0.5 2,-0.4 -0.850 5.0-162.8 -98.1 142.9 12.3 3.4 14.6 34 108 A L E +DE 22 44B 0 -12,-2.3 -12,-2.2 -2,-0.4 2,-0.4 -0.990 10.7 175.9-122.2 140.7 11.9 5.0 18.0 35 109 A N E -DE 21 43B 39 8,-2.0 8,-2.9 -2,-0.4 2,-1.2 -0.957 29.7-139.4-145.0 121.5 9.4 7.8 18.6 36 110 A R E - E 0 42B 0 -16,-2.3 -17,-3.2 -2,-0.4 6,-0.2 -0.690 26.5-179.4 -78.9 103.7 8.5 9.5 21.9 37 111 A V E - 0 0 58 -2,-1.2 2,-0.3 4,-0.9 -1,-0.2 0.730 61.9 -12.0 -83.4 -21.7 4.8 9.6 21.3 38 112 A N E > S- E 0 41B 71 3,-1.3 3,-0.8 -3,-0.1 -1,-0.1 -0.919 86.9 -76.6-161.5-176.0 4.0 11.3 24.6 39 113 A A T 3 S+ 0 0 37 -2,-0.3 52,-2.8 1,-0.2 53,-0.2 0.720 126.9 35.6 -65.5 -19.5 5.6 12.2 28.0 40 114 A D T 3 S+ 0 0 72 50,-0.2 49,-1.0 1,-0.1 2,-0.4 0.550 111.9 58.8-107.5 -9.4 5.3 8.7 29.3 41 115 A T E < -EF 38 88B 28 -3,-0.8 -3,-1.3 47,-0.2 -4,-0.9 -0.966 46.7-165.8-143.6 134.4 5.9 6.5 26.3 42 116 A V E -EF 36 87B 0 45,-2.3 45,-2.8 -2,-0.4 2,-0.4 -0.989 22.4-145.2-117.2 124.3 8.3 5.6 23.5 43 117 A R E -EF 35 86B 93 -8,-2.9 -8,-2.0 -2,-0.5 2,-0.6 -0.750 5.5-151.9 -86.7 135.5 7.0 3.6 20.6 44 118 A V E -EF 34 85B 0 41,-3.3 41,-1.6 -2,-0.4 2,-0.5 -0.937 10.1-162.6-106.5 121.9 9.4 1.1 19.0 45 119 A N E -EF 33 84B 63 -12,-2.9 -12,-2.9 -2,-0.6 2,-0.4 -0.910 10.0-163.1-111.2 127.7 8.6 0.5 15.3 46 120 A I E -EF 32 83B 20 37,-3.2 37,-1.9 -2,-0.5 2,-0.4 -0.920 20.2-179.6-118.7 134.2 10.1 -2.6 13.8 47 121 A R E +EF 31 82B 117 -16,-2.2 -16,-2.4 -2,-0.4 2,-0.5 -0.977 14.0 173.8-124.2 121.4 10.7 -3.8 10.2 48 122 A N E +EF 30 81B 3 33,-2.4 33,-2.8 -2,-0.4 -18,-0.2 -0.967 15.8 176.0-129.2 113.3 12.2 -7.2 10.0 49 123 A T + 0 0 61 -20,-2.4 2,-0.1 -2,-0.5 -19,-0.1 0.386 69.3 47.5 -96.2 4.7 12.7 -8.9 6.6 50 124 A G S S- 0 0 11 1,-0.3 3,-0.1 -21,-0.3 31,-0.1 -0.293 100.6 -38.9-124.6-154.7 14.5 -11.9 8.0 51 125 A R S S- 0 0 135 1,-0.2 -1,-0.3 -2,-0.1 -2,-0.0 -0.201 76.0 -72.8 -75.0 166.2 14.3 -14.4 10.8 52 126 A T + 0 0 75 28,-0.1 27,-0.2 1,-0.0 2,-0.2 -0.329 60.3 165.0 -58.9 137.7 13.2 -13.7 14.4 53 127 A N E -B 78 0A 6 25,-2.0 25,-2.8 -3,-0.1 2,-0.3 -0.532 28.2-115.6-134.5-161.9 15.7 -11.8 16.4 54 128 A R E -B 77 0A 69 23,-0.3 49,-2.2 -2,-0.2 2,-0.5 -0.996 7.8-142.1-149.1 139.5 15.6 -9.9 19.7 55 129 A L E -BC 76 102A 0 21,-2.8 21,-2.5 -2,-0.3 2,-0.5 -0.903 16.1-163.5-102.4 134.0 16.0 -6.2 20.8 56 130 A I E -BC 75 101A 35 45,-3.0 45,-1.4 -2,-0.5 2,-0.5 -0.973 1.8-162.4-122.6 123.4 17.8 -5.6 24.1 57 131 A I E +BC 74 100A 0 17,-3.0 16,-2.6 -2,-0.5 17,-1.5 -0.913 16.8 168.5-110.2 128.0 17.5 -2.1 25.8 58 132 A T E -BC 72 99A 4 41,-2.2 41,-3.0 -2,-0.5 2,-0.4 -0.862 27.7-140.6-134.4 165.9 20.0 -1.1 28.5 59 133 A Q E -BC 71 98A 5 12,-2.1 12,-1.9 -2,-0.3 39,-0.2 -0.986 25.9-152.0-134.6 123.1 20.9 2.0 30.3 60 134 A W E +B 70 0A 35 37,-2.6 2,-0.3 -2,-0.4 36,-0.3 -0.580 16.1 179.3-105.8 153.9 24.6 2.7 31.1 61 135 A D E -B 69 0A 74 8,-2.5 8,-2.6 -2,-0.2 2,-0.4 -0.992 24.4-131.5-141.8 149.0 26.7 4.4 33.6 62 136 A N E -B 68 0A 124 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.874 29.4-167.1 -95.8 137.4 30.4 4.9 34.2 63 137 A T - 0 0 29 4,-1.3 4,-0.3 -2,-0.4 -2,-0.0 -0.708 29.0-126.4-117.5 168.3 31.5 4.2 37.8 64 138 A V S S+ 0 0 154 -2,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.893 106.9 27.5 -78.5 -41.9 34.7 5.0 39.6 65 139 A T S S+ 0 0 133 1,-0.1 -1,-0.1 2,-0.1 -3,-0.0 0.884 126.9 34.2 -88.8 -43.8 35.3 1.3 40.7 66 140 A R S S- 0 0 175 1,-0.3 -1,-0.1 3,-0.0 -2,-0.1 0.295 89.8-133.8-108.3 7.9 33.7 -1.0 38.2 67 141 A G - 0 0 32 -4,-0.3 -4,-1.3 2,-0.0 -1,-0.3 -0.408 69.3 -3.9 68.3-151.9 34.1 0.7 34.8 68 142 A D E S+B 62 0A 108 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.577 73.6 174.9 -77.9 134.6 31.0 0.9 32.6 69 143 A V E -B 61 0A 38 -8,-2.6 -8,-2.5 -2,-0.3 2,-0.3 -0.931 11.9-151.2-138.2 156.0 28.0 -1.0 33.9 70 144 A Y E -B 60 0A 136 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.853 12.0-141.8-127.6 164.0 24.5 -1.3 32.7 71 145 A E E -B 59 0A 120 -12,-1.9 -12,-2.1 -2,-0.3 2,-0.5 -0.995 29.3-126.6-118.6 133.5 20.9 -1.8 33.9 72 146 A L E -B 58 0A 98 -2,-0.4 -14,-0.2 -14,-0.2 3,-0.1 -0.707 25.2-179.0 -80.0 123.8 18.7 -4.0 31.8 73 147 A F E - 0 0 62 -16,-2.6 2,-0.3 -2,-0.5 -15,-0.2 0.868 58.4 -62.5 -85.8 -46.7 15.5 -2.2 30.9 74 148 A G E -B 57 0A 13 -17,-1.5 -17,-3.0 2,-0.0 -1,-0.4 -0.958 38.7-127.7 175.4 171.2 14.0 -5.1 28.9 75 149 A D E -B 56 0A 69 -2,-0.3 2,-0.4 -19,-0.2 -19,-0.2 -0.993 21.8-164.6-143.9 150.1 14.3 -7.3 25.9 76 150 A Y E -B 55 0A 20 -21,-2.5 -21,-2.8 -2,-0.3 -23,-0.1 -0.989 23.0-113.4-144.7 131.6 11.8 -8.1 23.2 77 151 A A E -B 54 0A 54 -2,-0.4 2,-0.5 -23,-0.2 -23,-0.3 -0.363 22.7-156.3 -61.1 142.1 11.2 -10.6 20.4 78 152 A L E -B 53 0A 1 -25,-2.8 -25,-2.0 -2,-0.0 3,-0.1 -0.846 16.0-172.3-122.0 91.7 11.4 -9.2 16.9 79 153 A I - 0 0 119 -2,-0.5 2,-0.2 -27,-0.2 -31,-0.1 -0.246 38.0 -78.3 -76.4 171.9 9.4 -11.5 14.5 80 154 A Q S S+ 0 0 127 -31,-0.1 2,-0.3 -33,-0.1 -31,-0.2 -0.473 94.3 34.6 -67.4 139.3 9.4 -11.2 10.8 81 155 A G E S-F 48 0B 33 -33,-2.8 -33,-2.4 -2,-0.2 2,-0.5 -0.791 97.1 -45.5 122.5-160.3 7.2 -8.4 9.5 82 156 A R E S+F 47 0B 205 -2,-0.3 2,-0.3 -35,-0.2 -35,-0.2 -0.963 70.7 123.3-116.4 124.4 6.1 -4.9 10.5 83 157 A G E -F 46 0B 39 -37,-1.9 -37,-3.2 -2,-0.5 2,-0.3 -0.883 33.0-148.5-159.4-168.5 5.1 -4.2 14.0 84 158 A S E -F 45 0B 55 -2,-0.3 2,-0.3 -39,-0.2 -39,-0.2 -0.969 6.2-171.5-160.2 168.6 5.5 -2.2 17.1 85 159 A F E -F 44 0B 25 -41,-1.6 -41,-3.3 -2,-0.3 2,-0.3 -0.933 25.2-115.9-157.7 171.3 5.3 -2.0 20.9 86 160 A C E -F 43 0B 19 -2,-0.3 -84,-1.3 -43,-0.2 2,-0.4 -0.870 10.9-151.8-119.3 148.5 5.6 0.7 23.5 87 161 A L E -F 42 0B 3 -45,-2.8 -45,-2.3 -2,-0.3 2,-1.1 -0.951 17.2-136.1-112.1 133.9 8.1 1.3 26.4 88 162 A N E +F 41 0B 111 -2,-0.4 2,-0.4 -47,-0.2 -47,-0.2 -0.784 48.1 142.9 -90.7 96.7 7.0 3.2 29.5 89 163 A I - 0 0 2 -2,-1.1 -2,-0.1 -49,-1.0 2,-0.1 -0.968 48.7-121.2-137.8 121.4 9.9 5.6 30.1 90 164 A R > - 0 0 102 -2,-0.4 3,-1.6 1,-0.1 -50,-0.2 -0.352 10.8-131.7 -71.0 140.7 9.3 9.1 31.4 91 165 A S T 3 S+ 0 0 30 -52,-2.8 -1,-0.1 1,-0.3 -51,-0.1 0.789 107.1 50.6 -57.2 -32.3 10.4 12.1 29.3 92 166 A D T 3 S+ 0 0 110 -53,-0.2 -1,-0.3 2,-0.0 -77,-0.1 -0.019 78.2 147.0 -97.7 26.3 12.0 13.7 32.4 93 167 A T < - 0 0 29 -3,-1.6 -4,-0.0 -79,-0.2 0, 0.0 -0.354 46.5-144.4 -64.6 145.1 14.1 10.6 33.6 94 168 A G S S+ 0 0 80 2,-0.0 2,-0.3 -2,-0.0 -1,-0.1 0.523 73.0 100.3 -81.2 -7.8 17.4 11.4 35.3 95 169 A R + 0 0 100 -34,-0.0 2,-0.2 1,-0.0 3,-0.1 -0.613 51.7 178.3 -83.2 135.4 18.9 8.2 33.7 96 170 A E + 0 0 108 -2,-0.3 -36,-0.2 -36,-0.3 -2,-0.0 -0.635 46.6 61.2-125.0-175.0 21.1 8.7 30.6 97 171 A N - 0 0 54 -2,-0.2 -37,-2.6 1,-0.2 2,-0.2 0.912 63.6-178.4 60.3 48.3 23.2 6.6 28.1 98 172 A W E - C 0 59A 0 -39,-0.2 -88,-2.3 -3,-0.1 -87,-0.5 -0.566 3.6-178.0 -76.1 140.0 20.3 4.6 26.9 99 173 A R E -AC 9 58A 56 -41,-3.0 -41,-2.2 -90,-0.2 2,-0.3 -0.954 17.5-162.5-135.8 155.9 21.3 1.9 24.3 100 174 A M E +AC 8 57A 0 -92,-1.6 -92,-2.3 -2,-0.3 2,-0.3 -0.964 14.5 167.1-133.0 157.5 19.7 -0.8 22.2 101 175 A Q E - C 0 56A 40 -45,-1.4 -45,-3.0 -2,-0.3 2,-0.3 -0.980 35.1-107.2-157.0 157.4 21.2 -3.7 20.4 102 176 A L E - C 0 55A 22 -96,-0.3 -47,-0.2 -2,-0.3 -2,-0.0 -0.677 21.3-137.4 -83.0 147.9 20.2 -6.9 18.6 103 177 A E 0 0 108 -49,-2.2 -1,-0.1 -2,-0.3 -48,-0.1 0.902 360.0 360.0 -64.6 -43.4 20.8 -10.3 20.4 104 178 A N 0 0 126 -50,-0.3 -50,-0.1 -3,-0.0 -1,-0.1 -0.809 360.0 360.0-124.5 360.0 22.1 -11.9 17.2