==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 08-NOV-99 1QOH . COMPND 2 MOLECULE: SHIGA-LIKE TOXIN IIE B SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.S.PANNU,A.BOODHOO,G.D.ARMSTRONG,C.G.CLARK,J.L.BRUNTON, . 1360 20 20 20 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49328.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1120 82.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 550 40.4 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 . 20 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 20 1.5 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 . 171 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.5 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 0 0 5 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 20 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 22 43 35 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 20 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 1 101 A A 0 0 24 0, 0.0 52,-2.1 0, 0.0 2,-1.2 0.000 360.0 360.0 360.0 153.4 -4.6 -9.0 79.4 2 103 A D E +A 52 0A 120 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.697 360.0 177.3 -83.4 97.4 -7.3 -6.6 78.2 3 104 A a E - 0 0 10 48,-1.8 2,-0.3 -2,-1.2 -1,-0.2 0.911 59.6 -6.6 -70.1 -44.3 -5.6 -3.3 78.9 4 105 A A E -A 51 0A 5 47,-1.0 47,-1.7 2,-0.1 2,-0.4 -0.993 54.5-164.3-151.7 155.8 -8.2 -0.9 77.6 5 106 A K E +A 50 0A 128 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.945 44.1 63.6-148.6 124.0 -11.5 -0.9 75.7 6 107 A G E S-A 49 0A 17 43,-1.8 43,-2.7 -2,-0.4 2,-0.1 -0.990 81.2 -31.6 160.7-163.4 -13.3 1.9 73.9 7 108 A K - 0 0 120 -2,-0.3 2,-0.6 41,-0.2 17,-0.5 -0.462 64.6-104.0 -81.1 159.5 -13.1 4.4 71.1 8 109 A I E -G 23 0B 12 39,-0.4 15,-0.2 34,-0.2 3,-0.1 -0.780 29.6-164.6 -86.1 122.6 -9.7 5.8 70.1 9 110 A E E - 0 0 106 13,-3.2 2,-0.3 -2,-0.6 -1,-0.2 0.882 68.0 -24.4 -75.1 -44.3 -9.5 9.3 71.5 10 111 A F E -G 22 0B 20 12,-0.5 12,-2.3 -3,-0.1 -1,-0.3 -0.964 59.4-146.9-160.9 163.0 -6.6 10.4 69.3 11 112 A S E -GH 21 343B 0 332,-2.0 332,-3.5 -2,-0.3 2,-0.4 -0.946 10.0-160.0-134.7 158.2 -3.7 8.7 67.5 12 113 A K E -GH 20 342B 35 8,-2.6 8,-2.8 -2,-0.3 2,-0.5 -0.992 14.2-143.6-147.2 131.4 -0.2 9.9 66.8 13 114 A Y E -GH 19 341B 0 328,-3.3 328,-2.2 -2,-0.4 2,-0.3 -0.846 30.8-147.1 -92.8 126.8 2.5 8.9 64.3 14 115 A N > - 0 0 15 4,-2.4 3,-2.3 -2,-0.5 326,-0.1 -0.680 21.1-117.5-101.4 152.6 5.9 9.2 66.0 15 116 A E T 3 S+ 0 0 72 1,-0.3 -1,-0.1 -2,-0.3 325,-0.1 0.732 115.2 57.6 -55.3 -27.4 9.2 10.1 64.6 16 117 A D T 3 S- 0 0 37 2,-0.1 -1,-0.3 1,-0.0 1053,-0.2 0.282 121.4-108.6 -87.4 10.9 10.6 6.6 65.5 17 118 A N S < S+ 0 0 23 -3,-2.3 2,-0.2 322,-0.3 -2,-0.2 0.641 79.3 127.2 72.2 17.4 7.9 5.2 63.3 18 119 A T - 0 0 3 -4,-0.1 -4,-2.4 11,-0.0 2,-0.4 -0.527 53.4-131.9 -92.6 173.0 5.8 3.8 66.1 19 120 A F E -GI 13 30B 0 11,-2.3 11,-1.6 -6,-0.2 2,-0.4 -0.994 15.1-156.7-132.7 133.4 2.2 4.6 66.4 20 121 A T E -GI 12 29B 14 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.4 -0.892 8.9-176.8-114.4 138.0 0.3 5.8 69.5 21 122 A V E -GI 11 28B 0 7,-2.7 7,-2.3 -2,-0.4 2,-0.6 -0.980 18.9-140.8-130.7 143.5 -3.4 5.6 70.4 22 123 A K E +GI 10 27B 49 -12,-2.3 -13,-3.2 -2,-0.4 -12,-0.5 -0.917 27.2 169.2-107.2 118.8 -5.3 6.8 73.4 23 124 A V E > -GI 8 26B 0 3,-2.5 3,-1.7 -2,-0.6 -15,-0.1 -0.998 68.0 -6.8-130.2 128.8 -8.0 4.5 74.6 24 125 A S T 3 S- 0 0 57 -17,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.901 129.1 -55.3 55.0 45.7 -9.8 4.9 78.0 25 126 A G T 3 S+ 0 0 48 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.482 118.5 106.1 69.8 1.8 -7.5 7.8 79.1 26 127 A R E < -I 23 0B 61 -3,-1.7 -3,-2.5 32,-0.0 2,-0.4 -0.914 62.3-136.6-117.1 143.4 -4.4 5.6 78.6 27 128 A E E +I 22 0B 72 -2,-0.4 32,-3.5 -5,-0.2 33,-0.6 -0.783 22.6 177.8 -98.0 139.7 -1.8 5.9 75.8 28 129 A Y E -Ij 21 60B 0 -7,-2.3 -7,-2.7 -2,-0.4 2,-0.3 -0.980 8.9-158.9-136.7 149.1 -0.4 2.8 74.0 29 130 A W E -Ij 20 61B 42 31,-2.1 33,-1.8 -2,-0.3 2,-0.3 -0.862 4.2-168.6-126.4 163.4 2.1 2.5 71.2 30 131 A T E -I 19 0B 0 -11,-1.6 -11,-2.3 -2,-0.3 33,-0.1 -0.987 23.5-154.1-147.3 149.9 2.9 -0.2 68.6 31 132 A N + 0 0 19 31,-0.4 2,-1.1 -2,-0.3 32,-0.1 0.259 67.6 110.0-107.1 11.3 5.7 -0.8 66.2 32 133 A R > - 0 0 24 30,-0.3 3,-0.7 1,-0.2 4,-0.3 -0.765 48.5-172.7 -84.3 101.5 3.4 -2.9 64.0 33 134 A W T > S+ 0 0 21 -2,-1.1 3,-0.9 1,-0.2 -1,-0.2 0.673 78.0 71.2 -74.0 -15.5 3.0 -0.6 61.0 34 135 A N T 3> S+ 0 0 19 1,-0.3 4,-0.9 2,-0.2 -1,-0.2 0.845 96.3 57.5 -63.2 -32.5 0.3 -2.9 59.4 35 136 A L H <> S+ 0 0 0 -3,-0.7 4,-3.4 1,-0.2 5,-0.3 0.715 85.0 81.9 -71.1 -19.7 -1.7 -1.6 62.3 36 137 A Q H <> S+ 0 0 4 -3,-0.9 4,-2.4 -4,-0.3 5,-0.2 0.955 98.4 35.1 -54.0 -58.1 -1.4 2.0 61.4 37 138 A P H > S+ 0 0 61 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.915 118.3 53.1 -65.3 -36.8 -4.1 2.2 58.7 38 139 A L H X S+ 0 0 2 -4,-0.9 4,-2.1 1,-0.2 -2,-0.2 0.930 111.5 46.5 -62.6 -43.0 -6.3 -0.3 60.6 39 140 A L H X S+ 0 0 0 -4,-3.4 4,-2.3 1,-0.2 -1,-0.2 0.915 111.5 50.4 -67.2 -41.6 -6.1 1.8 63.8 40 141 A Q H X S+ 0 0 7 -4,-2.4 4,-2.6 -5,-0.3 -1,-0.2 0.899 110.5 49.3 -64.0 -38.0 -6.8 5.0 61.9 41 142 A S H X S+ 0 0 41 -4,-2.4 4,-1.8 1,-0.2 5,-0.2 0.926 109.8 52.4 -64.2 -43.0 -9.9 3.6 60.2 42 143 A A H X>S+ 0 0 0 -4,-2.1 5,-2.2 -5,-0.2 4,-0.9 0.899 110.4 49.3 -58.7 -41.3 -11.1 2.3 63.6 43 144 A Q H ><5S+ 0 0 20 -4,-2.3 3,-0.7 3,-0.2 -2,-0.2 0.952 107.8 51.4 -64.8 -50.8 -10.7 5.8 64.9 44 145 A L H 3<5S+ 0 0 67 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.848 118.6 37.2 -56.3 -35.7 -12.5 7.6 62.1 45 146 A T H 3<5S- 0 0 82 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.515 108.5-120.2 -94.9 -7.5 -15.6 5.4 62.4 46 147 A G T <<5 + 0 0 22 -4,-0.9 -3,-0.2 -3,-0.7 -4,-0.1 0.864 46.0 173.0 73.8 33.8 -15.5 5.0 66.2 47 148 A M < - 0 0 16 -5,-2.2 2,-0.5 -6,-0.2 -39,-0.4 -0.400 40.2-106.0 -68.9 158.4 -15.1 1.2 66.3 48 149 A T - 0 0 37 -41,-0.1 20,-3.1 -43,-0.1 2,-0.3 -0.759 40.1-163.3 -87.9 124.9 -14.5 -0.2 69.8 49 150 A V E -AB 6 67A 0 -43,-2.7 -43,-1.8 -2,-0.5 2,-0.4 -0.729 10.8-156.5-106.4 153.1 -10.9 -1.2 70.1 50 151 A T E -AB 5 66A 4 16,-1.5 16,-1.7 -2,-0.3 2,-0.5 -0.915 10.9-148.8-134.8 109.2 -9.5 -3.5 72.8 51 152 A I E -AB 4 65A 0 -47,-1.7 -48,-1.8 -2,-0.4 -47,-1.0 -0.652 15.4-163.4 -79.1 124.5 -5.8 -3.1 73.4 52 153 A I E +AB 2 64A 21 12,-2.3 12,-0.8 -2,-0.5 11,-0.7 -0.948 26.0 129.2-116.3 125.5 -4.3 -6.4 74.5 53 154 A S - 0 0 18 -52,-2.1 3,-0.1 -2,-0.5 9,-0.1 -0.967 61.0-115.1-160.7 173.8 -0.9 -6.6 76.2 54 155 A N S S+ 0 0 83 -2,-0.3 2,-0.5 1,-0.2 525,-0.5 0.739 108.7 47.6 -88.0 -27.6 1.2 -7.9 79.1 55 156 A T + 0 0 34 6,-0.4 -1,-0.2 556,-0.1 -52,-0.1 -0.974 64.1 177.6-116.9 116.8 1.8 -4.5 80.4 56 157 A a + 0 0 7 -2,-0.5 2,-0.1 -3,-0.1 -1,-0.1 0.384 38.8 117.2-101.3 3.7 -1.3 -2.3 80.7 57 158 A S S > S- 0 0 11 1,-0.1 3,-1.4 2,-0.1 -2,-0.1 -0.459 80.5 -87.0 -73.6 143.0 0.1 0.8 82.2 58 159 A S T 3 S+ 0 0 11 1,-0.2 -30,-0.2 -2,-0.1 509,-0.1 -0.188 116.6 34.6 -49.7 136.3 -0.2 4.0 80.1 59 160 A G T 3 S+ 0 0 43 -32,-3.5 -1,-0.2 1,-0.3 -31,-0.2 0.417 90.1 132.4 95.7 1.1 2.8 4.4 77.8 60 161 A S E < -j 28 0B 14 -3,-1.4 -31,-2.1 -33,-0.6 -1,-0.3 -0.394 56.0-113.7 -83.4 161.0 3.2 0.6 77.2 61 162 A G E -j 29 0B 20 -33,-0.2 -6,-0.4 -2,-0.1 2,-0.3 -0.539 31.2-175.4 -90.1 158.7 3.7 -1.2 73.9 62 163 A F + 0 0 10 -33,-1.8 -31,-0.4 -2,-0.2 -30,-0.3 -0.972 22.4 179.9-149.2 157.3 1.1 -3.5 72.4 63 164 A A + 0 0 12 -11,-0.7 2,-0.4 -2,-0.3 23,-0.3 0.147 67.6 69.7-144.1 14.9 1.0 -5.8 69.4 64 165 A E E +B 52 0A 48 -12,-0.8 -12,-2.3 20,-0.1 2,-0.3 -1.000 52.9 162.6-139.8 133.6 -2.4 -7.3 69.7 65 166 A V E -BC 51 82A 0 17,-1.7 17,-2.8 -2,-0.4 2,-0.4 -0.984 22.8-149.1-153.5 140.5 -5.8 -5.6 69.2 66 167 A Q E -BC 50 81A 41 -16,-1.7 -16,-1.5 -2,-0.3 2,-0.5 -0.903 11.2-149.4-111.3 142.5 -9.3 -6.6 68.6 67 168 A F E BC 49 80A 0 13,-3.0 13,-1.8 -2,-0.4 -18,-0.2 -0.957 360.0 360.0-114.2 123.9 -11.8 -4.5 66.6 68 169 A N 0 0 75 -20,-3.1 -19,-0.1 -2,-0.5 -1,-0.1 0.729 360.0 360.0-115.6 360.0 -15.5 -4.7 67.5 69 !* 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 70 201 B A 0 0 76 0, 0.0 52,-2.0 0, 0.0 2,-1.2 0.000 360.0 360.0 360.0 158.4 -14.9 -25.3 50.2 71 203 B D E +M 121 0C 119 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.747 360.0 175.6 -88.9 94.5 -17.2 -22.5 51.5 72 204 B b E - 0 0 9 48,-1.8 2,-0.3 -2,-1.2 -1,-0.2 0.919 60.3 -7.1 -69.3 -45.1 -16.5 -22.6 55.2 73 205 B A E -M 120 0C 7 47,-1.1 47,-2.2 2,-0.1 2,-0.3 -0.990 54.5-166.0-152.6 156.3 -18.6 -19.6 56.3 74 206 B K E +M 119 0C 122 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.958 43.4 68.2-150.3 126.1 -20.6 -16.8 54.9 75 207 B G E S-M 118 0C 17 43,-2.0 43,-3.0 -2,-0.3 2,-0.2 -0.986 80.8 -33.6 162.1-161.9 -21.9 -13.7 56.5 76 208 B K - 0 0 121 -2,-0.3 2,-0.6 41,-0.2 17,-0.5 -0.536 64.9-102.7 -85.3 156.6 -20.8 -10.4 58.1 77 209 B I E - D 0 92A 13 39,-0.4 15,-0.2 34,-0.2 3,-0.1 -0.727 30.0-163.1 -81.5 121.3 -17.6 -10.2 60.0 78 210 B E E - 0 0 106 13,-3.2 2,-0.3 -2,-0.6 -1,-0.2 0.934 67.6 -27.1 -70.8 -48.3 -18.5 -10.2 63.7 79 211 B F E - 0 0 23 12,-0.5 12,-1.9 -3,-0.1 -1,-0.3 -0.959 59.4-142.4-160.8 158.3 -15.2 -8.9 64.9 80 212 B S E -CD 67 90A 0 -13,-1.8 -13,-3.0 -2,-0.3 2,-0.3 -0.872 11.3-161.6-124.1 161.1 -11.6 -8.9 63.7 81 213 B K E -CD 66 89A 41 8,-2.5 8,-2.5 -2,-0.3 2,-0.6 -0.942 14.1-144.5-151.9 124.4 -8.3 -9.2 65.6 82 214 B Y E -CD 65 88A 0 -17,-2.8 -17,-1.7 -2,-0.3 6,-0.2 -0.765 30.6-146.2 -88.5 122.9 -4.7 -8.4 64.8 83 215 B N > - 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0 0 46 30,-0.3 3,-1.6 1,-0.2 4,-0.4 -0.768 52.6-166.9 -86.7 97.1 -1.8 -12.8 53.8 102 234 B W T 3 S+ 0 0 62 -2,-1.2 3,-0.5 1,-0.3 -1,-0.2 0.649 79.4 71.3 -63.4 -16.6 -1.3 -9.3 55.0 103 235 B N T 3> S+ 0 0 30 1,-0.2 4,-0.7 2,-0.1 -1,-0.3 0.837 94.9 58.4 -63.9 -33.5 -2.8 -7.7 51.8 104 236 B L H <> S+ 0 0 0 -3,-1.6 4,-3.6 1,-0.2 5,-0.4 0.744 84.2 80.8 -67.7 -27.8 -6.1 -9.0 53.2 105 237 B Q H > S+ 0 0 3 -3,-0.5 4,-2.5 -4,-0.4 5,-0.2 0.928 98.4 37.5 -49.0 -57.8 -6.0 -7.0 56.5 106 238 B P H > S+ 0 0 58 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.900 118.3 51.7 -65.7 -33.5 -7.2 -3.7 55.2 107 239 B L H X S+ 0 0 8 -4,-0.7 4,-2.6 1,-0.2 -2,-0.2 0.943 112.0 46.3 -64.0 -47.1 -9.6 -5.4 52.7 108 240 B L H X S+ 0 0 1 -4,-3.6 4,-2.3 1,-0.2 -1,-0.2 0.883 112.1 50.5 -65.5 -37.6 -11.1 -7.5 55.6 109 241 B Q H X S+ 0 0 2 -4,-2.5 4,-3.3 -5,-0.4 -1,-0.2 0.935 110.1 49.2 -68.4 -40.3 -11.4 -4.5 57.8 110 242 B S H X S+ 0 0 30 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.938 110.3 51.8 -59.8 -45.9 -13.2 -2.4 55.2 111 243 B A H X>S+ 0 0 1 -4,-2.6 5,-2.1 1,-0.2 4,-1.7 0.930 112.8 45.7 -55.7 -44.3 -15.5 -5.4 54.6 112 244 B Q H <5S+ 0 0 22 -4,-2.3 -2,-0.2 3,-0.2 -1,-0.2 0.935 113.5 49.6 -65.4 -44.3 -16.2 -5.4 58.4 113 245 B L H <5S+ 0 0 56 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.981 118.0 36.8 -57.0 -60.5 -16.6 -1.7 58.5 114 246 B T H <5S- 0 0 92 -4,-3.0 -1,-0.2 -5,-0.1 -2,-0.2 0.626 111.0-114.2 -71.7 -16.1 -19.1 -1.4 55.7 115 247 B G T <5 + 0 0 33 -4,-1.7 -3,-0.2 -5,-0.3 -4,-0.1 0.862 51.2 168.0 87.3 35.6 -20.9 -4.6 56.4 116 248 B M < - 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