==== 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 17-SEP-99 1D1I . COMPND 2 MOLECULE: SHIGA TOXIN B-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.LING,A.BOODHOO,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) . 13817.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 295 85.5 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 . 143 41.4 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 . 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 . 50 14.5 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 0 5 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 7 13 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 81 0, 0.0 2,-0.1 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 135.2 -17.6 12.7 -18.0 2 102 A P - 0 0 70 0, 0.0 52,-1.5 0, 0.0 2,-0.1 -0.400 360.0-103.5 -71.8 149.5 -20.1 9.9 -19.0 3 103 A D E +A 53 0A 92 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.421 37.3 178.2 -60.8 134.9 -20.3 6.5 -17.4 4 104 A a E - 0 0 22 48,-2.9 2,-0.3 1,-0.4 49,-0.2 0.763 60.7 -8.6-109.1 -52.8 -18.7 3.9 -19.7 5 105 A V E -A 52 0A 13 47,-1.3 47,-2.6 20,-0.1 -1,-0.4 -0.992 52.9-163.9-147.1 150.3 -18.9 0.6 -17.8 6 106 A T E +A 51 0A 77 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.996 40.8 86.1-131.5 137.0 -19.9 -0.6 -14.3 7 107 A G E S-A 50 0A 19 43,-2.2 43,-2.8 -2,-0.4 2,-0.2 -0.969 76.2 -50.4 164.0-175.5 -19.1 -3.9 -12.8 8 108 A K - 0 0 106 -2,-0.3 17,-0.6 41,-0.2 2,-0.6 -0.497 64.5-103.8 -78.4 150.0 -16.6 -6.1 -10.8 9 109 A V E -G 24 0B 14 39,-0.5 15,-0.2 34,-0.2 3,-0.1 -0.701 30.3-164.4 -84.1 127.0 -13.1 -5.9 -12.3 10 110 A E E - 0 0 116 13,-3.1 2,-0.3 -2,-0.6 -1,-0.2 0.871 65.5 -23.5 -76.1 -40.8 -12.5 -9.2 -14.1 11 111 A Y E -G 23 0B 45 12,-0.7 12,-2.0 338,-0.1 -1,-0.3 -0.960 55.9-144.5-160.8 161.9 -8.7 -8.9 -14.4 12 112 A T E -GH 22 348B 0 336,-1.8 336,-2.7 -2,-0.3 2,-0.4 -0.918 11.8-159.7-126.0 164.8 -6.0 -6.3 -14.4 13 113 A K E -GH 21 347B 26 8,-2.1 8,-3.0 -2,-0.3 2,-0.5 -0.981 14.0-141.6-147.6 131.9 -2.8 -6.1 -16.4 14 114 A Y E -GH 20 346B 1 332,-2.5 332,-1.1 -2,-0.4 2,-0.2 -0.790 30.9-146.3 -89.4 132.7 0.4 -4.1 -15.9 15 115 A N > - 0 0 19 4,-2.5 3,-2.1 -2,-0.5 330,-0.0 -0.631 21.8-110.9-104.9 162.1 1.7 -3.0 -19.3 16 116 A D T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.2 329,-0.1 0.740 117.6 53.0 -64.4 -23.5 5.3 -2.5 -20.6 17 117 A D T 3 S- 0 0 106 2,-0.1 -1,-0.3 327,-0.0 3,-0.1 0.188 121.5-105.1 -94.7 17.2 4.9 1.3 -20.7 18 118 A D S < S+ 0 0 71 -3,-2.1 -2,-0.1 1,-0.3 2,-0.1 0.532 81.3 127.9 69.1 11.8 3.8 1.4 -17.0 19 119 A T - 0 0 17 11,-0.0 -4,-2.5 -5,-0.0 2,-0.4 -0.411 54.0-131.0 -83.0 173.8 0.1 2.0 -17.8 20 120 A F E -GI 14 31B 0 11,-2.3 11,-2.6 -6,-0.2 2,-0.4 -0.991 12.8-153.6-134.4 126.3 -2.4 -0.3 -16.2 21 121 A T E -GI 13 30B 12 -8,-3.0 -8,-2.1 -2,-0.4 2,-0.3 -0.797 9.7-172.9 -99.6 141.6 -5.3 -2.1 -18.0 22 122 A V E -GI 12 29B 0 7,-3.1 7,-2.8 -2,-0.4 2,-0.5 -0.962 15.1-146.6-127.0 150.3 -8.6 -3.2 -16.3 23 123 A K E +GI 11 28B 55 -12,-2.0 -13,-3.1 -2,-0.3 -12,-0.7 -0.982 27.6 163.2-115.1 117.2 -11.4 -5.3 -17.8 24 124 A V E > -GI 9 27B 0 3,-2.1 3,-1.9 -2,-0.5 2,-0.2 -1.000 63.1 -28.3-132.5 131.1 -14.8 -4.3 -16.5 25 125 A G T 3 S- 0 0 35 -17,-0.6 -20,-0.1 -2,-0.4 -18,-0.1 -0.456 126.2 -27.8 65.8-123.3 -18.0 -5.4 -18.2 26 126 A D T 3 S+ 0 0 105 -2,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.125 119.6 86.3-110.5 18.0 -17.2 -5.9 -21.9 27 127 A K E < -I 24 0B 39 -3,-1.9 -3,-2.1 32,-0.1 2,-0.5 -0.965 58.2-152.6-129.6 140.6 -14.4 -3.4 -22.2 28 128 A E E +I 23 0B 68 -2,-0.4 32,-2.8 -5,-0.2 33,-0.6 -0.926 31.9 173.6 -97.8 126.3 -10.7 -3.5 -21.6 29 129 A L E -Ij 22 61B 1 -7,-2.8 -7,-3.1 -2,-0.5 2,-0.3 -0.923 15.5-149.8-135.2 155.3 -9.6 0.1 -20.7 30 130 A F E -Ij 21 62B 70 31,-2.1 33,-1.9 -2,-0.3 2,-0.4 -0.938 3.2-157.8-126.7 158.1 -6.2 1.5 -19.5 31 131 A T E -I 20 0B 0 -11,-2.6 -11,-2.3 -2,-0.3 33,-0.1 -0.976 14.8-158.7-131.8 145.8 -5.0 4.4 -17.3 32 132 A N + 0 0 107 31,-0.4 2,-0.9 -2,-0.4 3,-0.1 0.247 64.0 110.5 -96.2 8.3 -1.7 6.2 -17.2 33 133 A R > - 0 0 50 30,-0.3 3,-1.3 1,-0.2 4,-0.5 -0.729 54.5-161.1 -89.1 109.0 -2.3 7.4 -13.6 34 134 A A T >> S+ 0 0 54 -2,-0.9 3,-1.7 1,-0.2 4,-0.5 0.883 85.8 65.1 -56.4 -36.1 0.2 5.5 -11.4 35 135 A N H 3> S+ 0 0 75 1,-0.3 4,-0.9 2,-0.1 -1,-0.2 0.828 94.7 60.4 -59.8 -25.9 -1.9 6.2 -8.2 36 136 A L H <> S+ 0 0 0 -3,-1.3 4,-2.9 1,-0.2 5,-0.3 0.721 83.8 80.1 -78.3 -15.0 -4.7 4.1 -9.5 37 137 A Q H <> S+ 0 0 7 -3,-1.7 4,-2.3 -4,-0.5 5,-0.2 0.954 99.5 35.9 -59.9 -49.9 -2.8 0.8 -9.8 38 138 A S H X S+ 0 0 53 -4,-0.5 4,-2.5 -3,-0.2 -1,-0.2 0.884 116.6 55.1 -72.5 -30.3 -3.0 -0.2 -6.2 39 139 A L H X S+ 0 0 5 -4,-0.9 4,-2.2 2,-0.2 -2,-0.2 0.941 111.3 44.3 -64.9 -44.8 -6.5 1.2 -5.8 40 140 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.904 112.1 50.9 -67.9 -38.8 -7.8 -0.9 -8.7 41 141 A L H X S+ 0 0 4 -4,-2.3 4,-2.7 -5,-0.3 -1,-0.2 0.925 110.1 51.2 -65.2 -39.2 -6.0 -4.0 -7.6 42 142 A S H X S+ 0 0 46 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.917 109.4 50.2 -58.8 -43.3 -7.5 -3.5 -4.1 43 143 A A H X>S+ 0 0 0 -4,-2.2 5,-2.0 2,-0.2 4,-1.0 0.916 111.5 49.9 -62.7 -38.5 -11.0 -3.2 -5.7 44 144 A Q H ><5S+ 0 0 21 -4,-2.4 3,-0.7 1,-0.2 -2,-0.2 0.952 111.8 46.5 -63.7 -48.1 -10.3 -6.4 -7.7 45 145 A I H 3<5S+ 0 0 65 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.882 116.7 43.0 -64.0 -39.6 -9.3 -8.3 -4.6 46 146 A T H 3<5S- 0 0 67 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.505 108.9-118.4 -91.1 -1.2 -12.2 -7.2 -2.4 47 147 A G T <<5 + 0 0 34 -4,-1.0 -3,-0.2 -3,-0.7 -4,-0.1 0.820 50.5 168.8 77.1 32.0 -14.9 -7.6 -5.1 48 148 A M < - 0 0 16 -5,-2.0 -39,-0.5 -6,-0.2 2,-0.4 -0.395 37.2-119.5 -74.6 152.5 -15.9 -3.9 -5.2 49 149 A T - 0 0 43 20,-1.8 20,-2.6 -41,-0.1 2,-0.3 -0.798 35.7-168.2 -85.6 131.8 -18.2 -2.6 -8.0 50 150 A V E -AB 7 68A 0 -43,-2.8 -43,-2.2 -2,-0.4 2,-0.5 -0.926 15.5-155.2-118.5 154.4 -16.4 0.1 -10.0 51 151 A T E -AB 6 67A 1 16,-2.0 16,-2.5 -2,-0.3 2,-0.5 -0.995 10.7-157.3-123.4 125.3 -17.7 2.6 -12.5 52 152 A I E -AB 5 66A 0 -47,-2.6 -48,-2.9 -2,-0.5 -47,-1.3 -0.893 4.3-158.5-104.3 133.4 -15.3 3.9 -15.0 53 153 A K E +AB 3 65A 40 12,-2.1 12,-0.8 -2,-0.5 11,-0.6 -0.917 29.0 138.8-111.2 126.2 -16.1 7.2 -16.7 54 154 A T - 0 0 14 -52,-1.5 3,-0.2 -2,-0.5 9,-0.1 -0.968 52.7-140.8-161.9 149.7 -14.5 8.1 -20.0 55 155 A N S S+ 0 0 135 -2,-0.3 2,-1.1 1,-0.2 -1,-0.1 0.594 100.9 70.8 -83.1 -13.5 -15.3 9.7 -23.4 56 156 A A + 0 0 30 6,-0.5 2,-1.6 -3,-0.1 -1,-0.2 -0.523 66.6 164.2 -99.9 65.5 -13.0 6.9 -25.0 57 157 A a + 0 0 53 -2,-1.1 2,-0.3 -3,-0.2 -28,-0.1 -0.584 35.9 90.4 -92.6 80.7 -15.5 4.2 -24.2 58 158 A H S > S- 0 0 106 -2,-1.6 3,-2.2 -30,-0.1 -31,-0.1 -0.948 91.1 -63.4-159.1 162.3 -14.2 1.4 -26.5 59 159 A N T 3 S+ 0 0 103 -2,-0.3 -30,-0.2 1,-0.3 -32,-0.1 -0.364 125.8 17.5 -58.7 128.3 -11.7 -1.5 -26.1 60 160 A G T 3 S+ 0 0 44 -32,-2.8 -1,-0.3 1,-0.3 -31,-0.2 0.471 93.4 145.3 87.6 5.3 -8.3 -0.0 -25.5 61 161 A G E < -j 29 0B 2 -3,-2.2 -31,-2.1 -33,-0.6 -1,-0.3 -0.416 46.4-120.7 -79.3 148.5 -9.7 3.4 -24.5 62 162 A G E +j 30 0B 23 -33,-0.2 -6,-0.5 -2,-0.1 2,-0.3 -0.552 31.8 176.1 -84.3 158.0 -8.0 5.5 -21.8 63 163 A F + 0 0 14 -33,-1.9 -31,-0.4 -2,-0.2 -30,-0.3 -0.977 26.8 178.6-153.8 160.8 -9.6 6.7 -18.5 64 164 A S + 0 0 11 -11,-0.6 2,-0.5 -2,-0.3 -10,-0.1 0.392 65.9 83.6-133.5 -16.6 -8.7 8.6 -15.3 65 165 A E E +B 53 0A 18 -12,-0.8 -12,-2.1 18,-0.1 2,-0.4 -0.753 48.2 160.6-102.0 130.3 -12.1 8.6 -13.5 66 166 A V E -BC 52 84A 0 18,-1.2 18,-2.7 -2,-0.5 2,-0.5 -0.997 25.8-150.7-145.1 139.4 -13.3 5.7 -11.4 67 167 A I E -BC 51 83A 15 -16,-2.5 -16,-2.0 -2,-0.4 2,-0.5 -0.923 14.0-154.3-112.5 132.1 -16.0 5.4 -8.7 68 168 A F E BC 50 82A 0 14,-3.1 14,-1.9 -2,-0.5 -18,-0.2 -0.940 360.0 360.0-108.6 122.8 -15.4 2.8 -6.1 69 169 A R 0 0 151 -20,-2.6 -20,-1.8 -2,-0.5 12,-0.1 -0.948 360.0 360.0-127.7 360.0 -18.5 1.3 -4.3 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 2,-0.1 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 135.4 -11.1 22.9 12.3 72 202 B P - 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