==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 31-AUG-99 1C4Q . COMPND 2 MOLECULE: PROTEIN (SHIGA-LIKE TOXIN I SUBUNIT B); . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.LING,J.L.BRUNTON,R.J.READ . 345 5 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13804.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 296 85.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 145 42.0 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 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 . 42 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 1 4 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 5 15 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 1 101 A T 0 0 80 0, 0.0 3,-0.1 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 133.0 -17.7 12.6 -18.0 2 102 A P - 0 0 65 0, 0.0 52,-1.5 0, 0.0 2,-0.2 -0.312 360.0-104.2 -70.4 148.0 -20.2 9.9 -19.0 3 103 A D E +A 53 0A 91 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.487 38.1 177.1 -66.2 137.8 -20.5 6.5 -17.4 4 104 A a E - 0 0 22 48,-2.7 2,-0.3 1,-0.4 49,-0.2 0.779 59.9 -4.7-109.8 -56.0 -18.9 3.9 -19.6 5 105 A V E -A 52 0A 12 47,-1.4 47,-2.6 20,-0.1 -1,-0.4 -0.997 54.0-166.3-143.1 148.3 -19.1 0.6 -17.8 6 106 A T E +A 51 0A 74 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.997 40.7 82.5-134.5 137.1 -20.2 -0.6 -14.3 7 107 A G E S-A 50 0A 20 43,-2.2 43,-2.9 -2,-0.4 2,-0.2 -0.974 75.5 -47.4 161.7-173.2 -19.5 -3.9 -12.7 8 108 A K E -A 49 0A 116 -2,-0.3 2,-0.6 41,-0.2 17,-0.6 -0.576 64.0 -98.5 -84.1 157.5 -17.0 -6.1 -10.8 9 109 A V E -G 24 0B 16 39,-0.5 15,-0.2 34,-0.2 3,-0.1 -0.696 34.0-170.4 -77.0 119.1 -13.3 -6.1 -12.0 10 110 A E E - 0 0 106 13,-2.7 2,-0.3 -2,-0.6 -1,-0.2 0.879 66.7 -26.5 -79.7 -41.4 -12.9 -9.4 -14.1 11 111 A Y E -G 23 0B 26 12,-0.8 12,-2.1 338,-0.1 2,-0.3 -0.972 56.5-142.6-163.1 162.5 -9.1 -9.1 -14.4 12 112 A T E -GH 22 348B 0 336,-1.8 336,-2.6 -2,-0.3 2,-0.4 -0.918 12.5-161.3-128.2 159.6 -6.4 -6.4 -14.3 13 113 A K E -GH 21 347B 26 8,-2.5 8,-3.0 -2,-0.3 2,-0.4 -0.977 14.4-141.1-146.2 134.1 -3.2 -6.2 -16.3 14 114 A Y E -GH 20 346B 0 332,-2.6 332,-1.0 -2,-0.4 2,-0.2 -0.761 30.5-145.0 -92.4 129.9 0.1 -4.3 -15.8 15 115 A N > - 0 0 20 4,-2.5 3,-2.0 -2,-0.4 -2,-0.0 -0.685 21.3-114.4-100.4 156.9 1.4 -3.0 -19.2 16 116 A D T 3 S+ 0 0 92 1,-0.3 -1,-0.1 -2,-0.2 329,-0.0 0.745 117.3 54.7 -60.1 -26.1 4.9 -2.6 -20.5 17 117 A D T 3 S- 0 0 108 2,-0.1 -1,-0.3 327,-0.0 3,-0.1 0.210 121.7-105.9 -91.3 15.4 4.4 1.2 -20.7 18 118 A D S < S+ 0 0 68 -3,-2.0 2,-0.2 1,-0.3 -2,-0.1 0.603 80.2 129.6 71.5 10.0 3.4 1.3 -17.0 19 119 A T - 0 0 26 11,-0.0 -4,-2.5 18,-0.0 2,-0.4 -0.498 52.9-130.8 -84.2 171.4 -0.2 1.8 -17.7 20 120 A F E -GI 14 31B 0 11,-2.3 11,-2.4 -6,-0.2 2,-0.3 -0.986 13.1-153.9-133.5 125.2 -2.8 -0.4 -16.0 21 121 A T E -GI 13 30B 11 -8,-3.0 -8,-2.5 -2,-0.4 2,-0.3 -0.755 9.0-172.9-101.6 139.0 -5.7 -2.2 -17.7 22 122 A V E -GI 12 29B 0 7,-2.9 7,-2.4 -2,-0.3 2,-0.6 -0.972 14.7-147.3-126.3 141.8 -9.0 -3.3 -16.1 23 123 A K E +GI 11 28B 39 -12,-2.1 -13,-2.7 -2,-0.3 -12,-0.8 -0.980 28.6 161.8-111.2 118.8 -11.7 -5.4 -17.6 24 124 A V E > -GI 9 27B 0 3,-2.0 3,-2.0 -2,-0.6 2,-0.2 -0.989 62.4 -27.9-134.7 131.5 -15.2 -4.4 -16.4 25 125 A G T 3 S- 0 0 48 -17,-0.6 -20,-0.1 -2,-0.4 -18,-0.1 -0.419 126.5 -24.4 65.1-127.4 -18.3 -5.4 -18.2 26 126 A D T 3 S+ 0 0 113 -2,-0.2 2,-0.4 -3,-0.0 -1,-0.2 0.140 121.2 75.3-106.5 19.1 -17.5 -5.8 -22.0 27 127 A K E < -I 24 0B 40 -3,-2.0 -3,-2.0 31,-0.1 2,-0.5 -0.986 61.2-145.8-138.7 142.4 -14.5 -3.6 -22.2 28 128 A E E -I 23 0B 54 -2,-0.4 32,-3.3 -5,-0.2 33,-0.6 -0.850 30.7-179.8 -92.5 135.6 -10.8 -3.4 -21.3 29 129 A L E -Ij 22 61B 2 -7,-2.4 -7,-2.9 -2,-0.5 2,-0.4 -0.955 10.7-149.9-134.8 150.5 -9.9 0.2 -20.4 30 130 A A E -Ij 21 62B 20 31,-2.6 33,-1.6 -2,-0.3 2,-0.4 -0.951 5.3-159.9-130.3 148.0 -6.5 1.5 -19.3 31 131 A T E -I 20 0B 2 -11,-2.4 -11,-2.3 -2,-0.4 33,-0.1 -0.944 17.0-159.1-126.3 144.8 -5.2 4.2 -17.1 32 132 A N + 0 0 116 31,-0.4 2,-0.9 -2,-0.4 3,-0.1 0.344 62.5 111.5 -97.8 7.2 -1.9 6.1 -16.9 33 133 A R > - 0 0 49 30,-0.3 3,-1.5 1,-0.2 4,-0.3 -0.704 53.8-160.5 -87.0 111.3 -2.5 7.2 -13.3 34 134 A A T > S+ 0 0 55 -2,-0.9 3,-1.7 1,-0.3 4,-0.5 0.836 86.5 64.4 -56.8 -39.1 -0.1 5.4 -11.1 35 135 A N T 3> S+ 0 0 70 1,-0.3 4,-0.8 2,-0.1 -1,-0.3 0.740 95.5 60.4 -57.0 -27.8 -2.1 6.1 -8.0 36 136 A L H <> S+ 0 0 0 -3,-1.5 4,-2.6 1,-0.2 -1,-0.3 0.590 84.0 79.2 -78.2 -16.3 -5.0 4.0 -9.3 37 137 A Q H <> S+ 0 0 8 -3,-1.7 4,-1.8 -4,-0.3 -1,-0.2 0.939 99.1 37.0 -61.7 -52.0 -3.1 0.7 -9.6 38 138 A S H > S+ 0 0 53 -4,-0.5 4,-2.6 -3,-0.2 -1,-0.2 0.868 117.5 53.6 -69.0 -36.4 -3.2 -0.3 -6.0 39 139 A L H X S+ 0 0 5 -4,-0.8 4,-2.3 1,-0.2 -2,-0.2 0.916 110.8 45.0 -64.5 -44.3 -6.8 1.0 -5.6 40 140 A L H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.853 112.7 50.1 -67.0 -39.8 -8.1 -1.0 -8.6 41 141 A L H X S+ 0 0 4 -4,-1.8 4,-2.7 -5,-0.2 5,-0.2 0.936 110.6 51.3 -66.4 -41.3 -6.3 -4.2 -7.5 42 142 A S H X S+ 0 0 48 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.904 109.7 50.3 -58.6 -43.8 -7.8 -3.7 -4.0 43 143 A A H X>S+ 0 0 0 -4,-2.3 5,-1.9 1,-0.2 4,-0.6 0.864 111.4 48.8 -61.9 -37.6 -11.3 -3.3 -5.6 44 144 A Q H ><5S+ 0 0 21 -4,-1.8 3,-0.7 3,-0.2 -2,-0.2 0.942 112.1 46.7 -66.6 -46.6 -10.7 -6.5 -7.6 45 145 A I H 3<5S+ 0 0 66 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.877 117.6 42.8 -65.0 -37.0 -9.6 -8.5 -4.5 46 146 A T H 3<5S- 0 0 70 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.434 109.3-119.3 -93.6 -1.9 -12.5 -7.3 -2.4 47 147 A G T <<5 + 0 0 34 -3,-0.7 -3,-0.2 -4,-0.6 -4,-0.1 0.781 48.8 169.0 74.6 27.1 -15.2 -7.6 -5.0 48 148 A M < - 0 0 15 -5,-1.9 -39,-0.5 -6,-0.2 2,-0.5 -0.309 37.1-119.7 -68.7 156.7 -16.3 -4.0 -5.2 49 149 A T E -A 8 0A 42 20,-2.3 20,-2.6 -41,-0.1 2,-0.4 -0.819 35.8-168.2 -94.9 127.2 -18.5 -2.7 -7.9 50 150 A V E -AB 7 68A 0 -43,-2.9 -43,-2.2 -2,-0.5 2,-0.5 -0.940 16.2-155.5-118.7 152.6 -16.7 0.0 -9.9 51 151 A T E -AB 6 67A 0 16,-2.0 16,-2.7 -2,-0.4 2,-0.5 -0.998 11.3-157.7-121.9 128.2 -18.0 2.5 -12.5 52 152 A I E -AB 5 66A 0 -47,-2.6 -48,-2.7 -2,-0.5 -47,-1.4 -0.932 5.3-158.2-109.0 129.2 -15.5 3.8 -15.0 53 153 A K E +AB 3 65A 42 12,-2.2 12,-0.8 -2,-0.5 11,-0.6 -0.930 28.5 139.1-108.5 131.2 -16.3 7.1 -16.6 54 154 A T - 0 0 14 -52,-1.5 3,-0.2 -2,-0.5 9,-0.1 -0.965 52.7-140.8-165.9 150.4 -14.7 8.0 -19.9 55 155 A N S S+ 0 0 136 -2,-0.3 2,-0.8 1,-0.2 8,-0.1 0.519 100.0 71.6 -88.2 -8.2 -15.4 9.6 -23.3 56 156 A A + 0 0 31 6,-0.5 2,-1.7 2,-0.1 -1,-0.2 -0.581 67.2 166.9-104.1 66.1 -13.1 6.9 -24.9 57 157 A a + 0 0 52 -2,-0.8 2,-0.3 -3,-0.2 -28,-0.1 -0.548 34.8 93.7 -87.9 75.2 -15.7 4.2 -24.3 58 158 A H S > S- 0 0 103 -2,-1.7 3,-2.6 -30,-0.1 2,-0.2 -0.952 89.4 -65.2-154.4 162.8 -14.3 1.4 -26.4 59 159 A N T 3 S+ 0 0 102 -2,-0.3 -30,-0.2 1,-0.3 3,-0.1 -0.391 125.5 15.8 -58.4 125.7 -12.0 -1.5 -25.9 60 160 A G T 3 S+ 0 0 49 -32,-3.3 -1,-0.3 1,-0.3 -31,-0.2 0.371 94.0 148.8 90.4 -0.4 -8.5 -0.2 -25.1 61 161 A G E < -j 29 0B 2 -3,-2.6 -31,-2.6 -33,-0.6 -1,-0.3 -0.193 44.9-116.3 -66.0 149.3 -9.9 3.2 -24.2 62 162 A G E +j 30 0B 40 -33,-0.2 -6,-0.5 -3,-0.1 2,-0.3 -0.587 34.0 174.6 -87.6 159.0 -8.2 5.4 -21.6 63 163 A F + 0 0 14 -33,-1.6 -31,-0.4 -2,-0.2 -30,-0.3 -0.981 28.6 177.4-155.4 159.4 -9.7 6.6 -18.3 64 164 A S + 0 0 10 -11,-0.6 2,-0.5 -2,-0.3 -10,-0.1 0.440 66.4 83.1-133.3 -19.0 -8.9 8.5 -15.2 65 165 A E E +B 53 0A 21 -12,-0.8 -12,-2.2 18,-0.1 2,-0.3 -0.812 47.8 159.9-100.9 130.5 -12.3 8.6 -13.4 66 166 A V E -BC 52 84A 0 18,-1.0 18,-2.7 -2,-0.5 2,-0.5 -1.000 26.7-150.9-146.4 139.2 -13.6 5.7 -11.3 67 167 A I E -BC 51 83A 16 -16,-2.7 -16,-2.0 -2,-0.3 2,-0.5 -0.940 14.0-154.0-109.6 131.0 -16.2 5.4 -8.6 68 168 A F E BC 50 82A 0 14,-2.7 14,-1.8 -2,-0.5 -18,-0.2 -0.951 360.0 360.0-107.1 119.8 -15.6 2.6 -6.0 69 169 A R 0 0 139 -20,-2.6 -20,-2.3 -2,-0.5 12,-0.1 -0.981 360.0 360.0-121.3 360.0 -18.8 1.3 -4.4 70 !* 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 71 201 B T 0 0 79 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 134.0 -11.4 22.9 12.3 72 202 B P - 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