==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 20-OCT-98 2BOS . COMPND 2 MOLECULE: PROTEIN (SHIGA-LIKE TOXIN IIE B SUBUNIT); . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.LING,A.BOODHOO,G.D.ARMSTRONG,C.G.CLARK,J.L.BRUNTON, . 340 5 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 292 85.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 41.5 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 . 5 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 46 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 5 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 5 9 11 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 5 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 1 102 A A 0 0 75 0, 0.0 52,-2.0 0, 0.0 2,-1.1 0.000 360.0 360.0 360.0 159.4 27.0 27.3 13.2 2 103 A D E +A 52 0A 122 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.744 360.0 180.0 -80.9 105.2 26.4 23.7 12.2 3 104 A a E - 0 0 10 48,-2.3 2,-0.3 -2,-1.1 -1,-0.2 0.893 59.5 -7.7 -75.2 -44.9 30.0 22.7 11.6 4 105 A A E -A 51 0A 5 47,-1.1 47,-2.5 -3,-0.1 2,-0.4 -0.970 52.8-166.0-155.3 144.2 29.6 19.1 10.7 5 106 A K E +A 50 0A 130 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.989 47.9 77.5-135.9 118.5 26.8 16.6 10.6 6 107 A G E S-A 49 0A 15 43,-2.2 43,-2.7 -2,-0.4 2,-0.2 -0.983 78.3 -42.2 173.5-164.6 27.6 12.9 10.2 7 108 A K E -A 48 0A 109 -2,-0.3 2,-0.6 41,-0.2 17,-0.6 -0.574 58.6-105.7 -88.2 151.3 28.8 9.8 11.9 8 109 A I E -G 23 0B 13 39,-0.5 15,-0.2 -2,-0.2 3,-0.1 -0.676 31.2-169.0 -76.7 116.8 31.8 9.9 14.3 9 110 A E E - 0 0 86 13,-3.4 2,-0.3 -2,-0.6 -1,-0.2 0.891 69.5 -19.1 -74.4 -46.7 34.6 8.3 12.3 10 111 A F E -G 22 0B 25 12,-0.6 12,-2.1 334,-0.1 -1,-0.3 -0.968 60.1-148.3-152.7 160.5 36.9 8.0 15.3 11 112 A S E -GH 21 343B 0 332,-2.1 332,-3.5 -2,-0.3 2,-0.3 -0.915 14.0-164.2-128.0 161.1 37.1 9.5 18.8 12 113 A K E -GH 20 342B 37 8,-2.3 8,-3.0 -2,-0.3 2,-0.5 -0.975 18.3-140.7-151.8 134.4 40.2 10.2 20.8 13 114 A Y E -GH 19 341B 0 328,-2.7 328,-1.6 -2,-0.3 2,-0.2 -0.817 32.0-145.0 -93.1 126.5 41.0 11.0 24.4 14 115 A N > - 0 0 14 4,-2.9 3,-2.2 -2,-0.5 326,-0.1 -0.619 19.9-113.9 -95.2 158.3 43.8 13.6 24.5 15 116 A E T 3 S+ 0 0 106 1,-0.3 -1,-0.1 -2,-0.2 325,-0.1 0.762 117.2 55.8 -61.3 -26.4 46.6 14.0 27.0 16 117 A D T 3 S- 0 0 105 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.174 122.5-106.4 -90.8 20.1 45.2 17.2 28.2 17 118 A N S < S+ 0 0 38 -3,-2.2 -2,-0.1 322,-0.3 2,-0.1 0.559 81.2 126.9 68.7 10.0 41.9 15.5 29.0 18 119 A T - 0 0 15 11,-0.0 -4,-2.9 -5,-0.0 2,-0.4 -0.448 53.4-132.4 -85.2 176.1 40.1 17.0 26.0 19 120 A F E -GI 13 30B 0 11,-2.6 11,-2.3 -6,-0.2 2,-0.4 -0.991 14.3-157.3-138.0 130.1 38.2 14.7 23.6 20 121 A T E -GI 12 29B 12 -8,-3.0 -8,-2.3 -2,-0.4 2,-0.4 -0.843 7.0-173.7-110.0 140.4 38.3 14.8 19.9 21 122 A V E -GI 11 28B 0 7,-2.8 7,-2.5 -2,-0.4 2,-0.6 -0.978 17.0-142.2-126.8 150.1 35.9 13.5 17.4 22 123 A K E +GI 10 27B 56 -12,-2.1 -13,-3.4 -2,-0.4 -12,-0.6 -0.955 28.1 168.2-113.2 116.4 36.2 13.2 13.6 23 124 A V E > -GI 8 26B 0 3,-2.3 3,-1.7 -2,-0.6 -15,-0.1 -0.999 65.0 -6.2-131.0 130.7 33.0 14.0 11.7 24 125 A S T 3 S- 0 0 51 -17,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.889 130.0 -55.2 53.6 40.8 32.5 14.6 7.9 25 126 A G T 3 S+ 0 0 44 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.469 118.0 102.5 76.4 5.1 36.3 14.5 7.5 26 127 A R E < -I 23 0B 90 -3,-1.7 -3,-2.3 32,-0.0 2,-0.4 -0.912 64.5-129.4-123.7 149.8 37.1 17.3 10.1 27 128 A E E +I 22 0B 84 -2,-0.3 32,-3.3 -5,-0.2 33,-0.5 -0.785 24.7 178.0 -99.8 135.8 38.4 17.1 13.6 28 129 A Y E -Ij 21 60B 0 -7,-2.5 -7,-2.8 -2,-0.4 2,-0.3 -0.986 8.8-160.2-133.0 144.8 36.7 18.8 16.5 29 130 A W E -Ij 20 61B 100 31,-2.0 33,-1.6 -2,-0.3 2,-0.3 -0.919 3.0-165.0-127.6 153.1 37.7 18.8 20.2 30 131 A T E -I 19 0B 0 -11,-2.3 -11,-2.6 -2,-0.3 33,-0.1 -0.975 21.0-158.4-138.2 149.4 35.8 19.5 23.4 31 132 A N + 0 0 87 31,-0.4 2,-1.0 -2,-0.3 3,-0.1 0.266 64.2 110.7-101.9 6.2 36.9 20.2 27.0 32 133 A R > - 0 0 60 30,-0.3 3,-1.6 1,-0.2 4,-0.5 -0.709 53.1-163.5 -85.2 106.2 33.4 19.3 28.4 33 134 A W T > S+ 0 0 131 -2,-1.0 3,-1.4 1,-0.3 -1,-0.2 0.835 83.4 65.6 -59.8 -33.1 34.1 16.0 30.2 34 135 A N T 3> S+ 0 0 62 1,-0.3 4,-0.7 2,-0.2 -1,-0.3 0.700 94.6 61.5 -61.9 -22.3 30.3 15.1 30.3 35 136 A L H <> S+ 0 0 0 -3,-1.6 4,-2.7 1,-0.2 -1,-0.3 0.726 84.4 79.1 -76.5 -24.6 30.3 14.9 26.6 36 137 A Q H <> S+ 0 0 3 -3,-1.4 4,-2.5 -4,-0.5 5,-0.2 0.948 97.8 37.7 -51.9 -57.4 32.8 12.0 26.5 37 138 A P H > S+ 0 0 63 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.889 117.1 53.7 -65.1 -30.7 30.5 9.1 27.3 38 139 A L H X S+ 0 0 5 -4,-0.7 4,-1.7 2,-0.2 -2,-0.2 0.886 111.7 44.6 -68.4 -41.2 27.7 10.7 25.2 39 140 A L H X S+ 0 0 1 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.918 111.4 52.1 -69.7 -42.8 29.9 11.0 22.2 40 141 A Q H X S+ 0 0 4 -4,-2.5 4,-2.6 -5,-0.3 -2,-0.2 0.919 110.0 50.3 -61.9 -37.5 31.3 7.5 22.6 41 142 A S H X S+ 0 0 37 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.893 109.5 49.8 -64.3 -42.1 27.7 6.1 22.8 42 143 A A H X>S+ 0 0 0 -4,-1.7 5,-2.4 2,-0.2 4,-1.0 0.899 111.5 50.8 -61.6 -44.1 26.7 7.9 19.6 43 144 A Q H ><5S+ 0 0 20 -4,-2.4 3,-0.6 1,-0.2 -2,-0.2 0.943 109.4 49.5 -60.5 -44.7 29.8 6.5 18.0 44 145 A L H 3<5S+ 0 0 65 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.818 115.8 41.5 -65.4 -37.6 29.0 2.9 19.1 45 146 A T H 3<5S- 0 0 82 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.558 110.4-120.2 -88.9 -2.9 25.4 3.0 17.8 46 147 A G T <<5 + 0 0 34 -4,-1.0 -3,-0.2 -3,-0.6 2,-0.2 0.833 51.9 167.5 69.6 34.9 26.3 4.9 14.6 47 148 A M < - 0 0 26 -5,-2.4 -39,-0.5 -6,-0.2 2,-0.3 -0.489 38.5-114.6 -81.7 148.8 24.2 7.8 15.4 48 149 A T E -A 7 0A 30 -2,-0.2 20,-3.0 -41,-0.1 2,-0.3 -0.629 34.6-168.0 -79.9 138.3 24.5 11.0 13.4 49 150 A V E -AB 6 67A 0 -43,-2.7 -43,-2.2 -2,-0.3 2,-0.5 -0.927 15.3-145.1-123.8 154.9 25.8 14.0 15.5 50 151 A T E -AB 5 66A 5 16,-2.2 16,-2.0 -2,-0.3 2,-0.5 -0.987 13.4-148.1-120.8 114.3 25.9 17.7 14.6 51 152 A I E -AB 4 65A 0 -47,-2.5 -48,-2.3 -2,-0.5 -47,-1.1 -0.760 17.9-162.0 -81.4 125.8 28.9 19.5 16.0 52 153 A I E +AB 2 64A 20 12,-2.5 11,-0.8 -2,-0.5 12,-0.8 -0.955 27.6 126.2-118.0 127.6 27.9 23.1 16.7 53 154 A S - 0 0 11 -52,-2.0 9,-0.1 -2,-0.5 3,-0.1 -0.967 62.3-116.1-166.1 164.4 30.3 26.0 17.1 54 155 A N S S+ 0 0 151 -2,-0.3 2,-0.6 1,-0.2 8,-0.1 0.653 108.8 57.0 -80.7 -20.0 31.2 29.5 15.9 55 156 A T + 0 0 79 6,-0.3 -1,-0.2 1,-0.1 -52,-0.1 -0.958 62.2 166.9-115.0 115.1 34.4 28.1 14.6 56 157 A a + 0 0 35 -2,-0.6 -1,-0.1 -3,-0.1 3,-0.1 0.433 32.1 114.8-113.0 2.2 34.0 25.2 12.2 57 158 A S S > S- 0 0 85 1,-0.1 3,-1.8 2,-0.1 -2,-0.0 -0.352 83.3 -80.2 -71.1 153.5 37.3 24.7 10.5 58 159 A S T 3 S+ 0 0 68 1,-0.3 -30,-0.2 -30,-0.1 -1,-0.1 -0.224 120.0 33.9 -52.5 138.0 39.0 21.3 11.2 59 160 A G T 3 S+ 0 0 44 -32,-3.3 -1,-0.3 1,-0.3 -31,-0.2 0.313 89.4 135.9 95.1 -1.9 40.8 21.5 14.6 60 161 A S E < -j 28 0B 14 -3,-1.8 -31,-2.0 -33,-0.5 -1,-0.3 -0.310 52.7-117.6 -81.3 157.9 38.3 23.7 16.3 61 162 A G E +j 29 0B 18 -33,-0.2 -6,-0.3 -2,-0.1 2,-0.3 -0.489 31.6 179.9 -88.4 158.2 36.8 23.5 19.7 62 163 A F - 0 0 10 -33,-1.6 -31,-0.4 -2,-0.2 -30,-0.3 -0.970 25.3-177.0-151.4 161.0 33.0 23.0 20.4 63 164 A A + 0 0 8 -11,-0.8 2,-0.4 -2,-0.3 23,-0.3 0.153 69.3 70.6-142.9 11.8 30.7 22.6 23.4 64 165 A E E +B 52 0A 37 -12,-0.8 -12,-2.5 19,-0.1 2,-0.3 -0.998 52.2 162.5-136.2 134.5 27.4 22.0 21.7 65 166 A V E -BC 51 82A 0 17,-1.7 17,-2.7 -2,-0.4 2,-0.4 -0.979 25.7-143.2-156.5 135.4 26.3 18.9 19.8 66 167 A Q E -BC 50 81A 40 -16,-2.0 -16,-2.2 -2,-0.3 2,-0.6 -0.900 12.4-145.3-101.1 141.5 23.0 17.4 18.7 67 168 A F E BC 49 80A 0 13,-3.1 13,-1.8 -2,-0.4 -18,-0.2 -0.936 360.0 360.0-107.8 115.0 22.4 13.7 18.7 68 169 A N 0 0 99 -20,-3.0 11,-0.1 -2,-0.6 -18,-0.1 -0.246 360.0 360.0 71.8 360.0 20.2 12.6 15.7 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 70 202 B A 0 0 73 0, 0.0 52,-2.0 0, 0.0 2,-0.8 0.000 360.0 360.0 360.0 162.8 1.5 18.0 34.3 71 203 B D E +M 121 0C 125 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.780 360.0 178.8 -83.7 108.0 2.4 15.4 31.7 72 204 B b E - 0 0 9 48,-3.0 2,-0.3 -2,-0.8 -1,-0.2 0.794 59.5 -10.3 -84.9 -31.0 3.8 17.6 28.9 73 205 B A E -M 120 0C 7 47,-1.0 47,-2.2 2,-0.1 2,-0.4 -0.965 54.4-162.2-166.1 150.3 4.8 15.0 26.3 74 206 B K E +M 119 0C 122 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.968 45.7 72.3-144.7 123.6 5.1 11.3 26.0 75 207 B G E S-M 118 0C 18 43,-2.1 43,-3.0 -2,-0.4 2,-0.1 -0.977 79.8 -39.1 164.3-167.7 7.0 9.4 23.4 76 208 B K - 0 0 108 -2,-0.3 2,-0.6 41,-0.2 17,-0.5 -0.444 63.3-101.5 -81.9 157.1 10.5 8.5 22.1 77 209 B I E - D 0 92A 12 39,-0.4 15,-0.2 1,-0.2 3,-0.1 -0.724 31.4-166.8 -78.8 121.3 13.2 11.1 22.2 78 210 B E E - 0 0 77 13,-3.2 2,-0.3 -2,-0.6 -1,-0.2 0.886 69.9 -18.3 -77.6 -47.0 13.5 12.4 18.6 79 211 B F E - D 0 91A 23 12,-0.6 12,-2.3 -11,-0.1 -1,-0.3 -0.974 59.8-151.4-151.7 162.0 16.8 14.1 19.2 80 212 B S E -CD 67 90A 0 -13,-1.8 -13,-3.1 -2,-0.3 2,-0.4 -0.911 10.7-160.9-129.9 162.3 18.9 15.3 22.2 81 213 B K E -CD 66 89A 39 8,-2.5 8,-2.8 -2,-0.3 2,-0.6 -0.971 16.3-142.5-150.1 132.3 21.3 18.2 22.4 82 214 B Y E -CD 65 88A 0 -17,-2.7 -17,-1.7 -2,-0.4 2,-0.2 -0.831 32.1-146.6 -91.1 123.2 24.1 19.1 24.8 83 215 B N > - 0 0 16 4,-2.5 3,-2.4 -2,-0.6 -19,-0.1 -0.626 20.3-114.5 -94.8 157.5 24.0 22.9 25.1 84 216 B E T 3 S+ 0 0 101 1,-0.3 -1,-0.1 -2,-0.2 -20,-0.1 0.758 116.2 56.4 -59.1 -28.8 26.9 25.3 25.6 85 217 B D T 3 S- 0 0 106 1,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.238 122.2-106.5 -88.7 15.5 25.7 26.3 29.1 86 218 B N S < S+ 0 0 51 -3,-2.4 -2,-0.2 -23,-0.3 2,-0.1 0.529 81.2 127.2 72.6 7.6 25.8 22.6 30.1 87 219 B T - 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