==== 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 03-SEP-99 1CZG . COMPND 2 MOLECULE: SHIGA TOXIN B-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PHAGE H30; . AUTHOR H.LING,D.BAST,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) . 13971.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 286 82.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.5 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 . 39 11.3 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 . 47 13.6 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 1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 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 85 0, 0.0 2,-0.1 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 134.6 6.4 51.0 15.3 2 102 A P - 0 0 67 0, 0.0 52,-1.5 0, 0.0 2,-0.1 -0.335 360.0-100.1 -74.0 152.8 9.7 52.5 14.2 3 103 A D E +A 53 0A 101 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.419 38.6 175.5 -65.1 144.7 12.9 50.5 13.4 4 104 A a E - 0 0 23 48,-2.3 2,-0.3 1,-0.4 49,-0.2 0.675 60.0 -8.6-117.1 -56.4 15.4 50.4 16.2 5 105 A V E -A 52 0A 14 47,-1.2 47,-2.5 20,-0.1 -1,-0.4 -0.996 52.3-164.1-147.0 150.8 18.2 48.2 15.2 6 106 A T E +A 51 0A 79 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.996 42.2 78.4-135.2 139.8 19.1 45.8 12.3 7 107 A G E S-A 50 0A 18 43,-2.0 43,-2.6 -2,-0.4 2,-0.2 -0.962 76.1 -41.7 155.3-171.1 21.8 43.2 12.2 8 108 A K - 0 0 126 -2,-0.3 2,-0.8 41,-0.2 17,-0.6 -0.550 62.1 -99.4 -89.5 153.8 22.8 39.8 13.4 9 109 A V E -G 24 0B 14 39,-0.5 15,-0.2 -2,-0.2 3,-0.1 -0.635 32.9-170.8 -75.6 109.4 22.1 38.5 16.9 10 110 A E E - 0 0 71 13,-2.8 2,-0.3 -2,-0.8 -1,-0.2 0.900 66.9 -27.8 -68.2 -43.0 25.3 38.9 18.7 11 111 A Y E -G 23 0B 42 12,-0.7 12,-2.1 338,-0.2 2,-0.3 -0.970 55.5-141.3-164.3 162.7 24.0 37.0 21.8 12 112 A T E -GH 22 348B 0 336,-1.8 336,-2.8 -2,-0.3 2,-0.4 -0.920 12.1-159.2-127.4 157.4 20.8 36.1 23.6 13 113 A K E -GH 21 347B 28 8,-2.6 8,-3.1 -2,-0.3 2,-0.5 -0.982 12.3-145.9-142.3 127.5 20.1 35.7 27.3 14 114 A Y E -GH 20 346B 0 332,-2.8 332,-1.2 -2,-0.4 2,-0.3 -0.796 30.1-147.7 -87.7 131.0 17.4 34.0 29.3 15 115 A N > - 0 0 21 4,-2.6 3,-1.8 -2,-0.5 330,-0.1 -0.695 22.0-113.5-104.9 157.5 16.6 36.0 32.4 16 116 A D T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.3 329,-0.1 0.756 115.4 55.6 -55.4 -31.0 15.4 35.0 35.9 17 117 A D T 3 S- 0 0 103 2,-0.0 -1,-0.3 1,-0.0 3,-0.1 0.058 122.3-103.9 -90.8 25.3 12.0 36.6 35.4 18 118 A D S < S+ 0 0 43 -3,-1.8 -2,-0.1 1,-0.2 2,-0.1 0.565 81.3 129.8 63.7 12.0 11.4 34.5 32.3 19 119 A T - 0 0 14 11,-0.0 -4,-2.6 18,-0.0 2,-0.4 -0.448 52.7-130.4 -86.9 170.2 12.1 37.4 29.9 20 120 A F E -GI 14 31B 0 11,-2.4 11,-2.4 -6,-0.2 2,-0.4 -0.982 14.9-156.0-127.5 132.6 14.5 37.1 26.9 21 121 A T E -GI 13 30B 11 -8,-3.1 -8,-2.6 -2,-0.4 2,-0.4 -0.863 8.7-171.4-111.2 140.8 17.3 39.5 26.1 22 122 A V E -GI 12 29B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.6 -0.972 14.9-147.9-132.7 147.7 18.9 40.0 22.7 23 123 A K E +GI 11 28B 34 -12,-2.1 -13,-2.8 -2,-0.4 -12,-0.7 -0.940 28.3 160.0-118.9 107.5 21.9 41.9 21.6 24 124 A V E > -GI 9 27B 1 3,-1.6 3,-2.0 -2,-0.6 2,-0.2 -0.991 64.1 -27.4-128.1 136.2 21.6 43.3 18.1 25 125 A G T 3 S- 0 0 42 -17,-0.6 -20,-0.1 -2,-0.4 -18,-0.1 -0.414 123.5 -34.3 60.9-126.5 23.7 46.2 16.8 26 126 A D T 3 S+ 0 0 105 -2,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.279 118.6 91.6-110.2 7.5 24.7 48.3 19.8 27 127 A K E < -I 24 0B 37 -3,-2.0 -3,-1.6 31,-0.1 2,-0.6 -0.805 57.4-155.0-108.2 147.0 21.5 47.8 21.8 28 128 A E E +I 23 0B 74 -2,-0.3 32,-2.9 -5,-0.2 33,-0.5 -0.980 29.2 171.2-116.4 115.5 20.6 45.2 24.4 29 129 A L E -I 22 0B 3 -7,-2.3 -7,-3.1 -2,-0.6 2,-0.3 -0.877 17.2-150.3-125.7 155.4 16.8 44.8 24.4 30 130 A F E -Ij 21 62B 65 31,-2.5 33,-1.7 -2,-0.3 2,-0.3 -0.895 4.4-162.6-127.6 160.4 14.4 42.4 26.1 31 131 A T E -I 20 0B 1 -11,-2.4 -11,-2.4 -2,-0.3 33,-0.1 -0.958 16.8-156.9-137.0 155.1 11.0 40.9 25.4 32 132 A N + 0 0 99 31,-0.4 2,-0.7 -2,-0.3 32,-0.1 0.268 60.9 113.0-114.2 6.7 8.3 39.1 27.5 33 133 A R > - 0 0 45 30,-0.3 3,-0.8 1,-0.2 4,-0.4 -0.723 56.9-153.6 -81.9 118.2 6.7 37.3 24.6 34 134 A W T >> S+ 0 0 134 -2,-0.7 3,-1.4 1,-0.2 4,-0.5 0.869 87.3 61.1 -62.7 -36.9 7.3 33.6 25.1 35 135 A N H 3> S+ 0 0 54 1,-0.3 4,-1.0 2,-0.1 -1,-0.2 0.768 94.7 65.0 -62.3 -27.4 7.1 32.6 21.5 36 136 A L H <> S+ 0 0 0 -3,-0.8 4,-3.0 1,-0.2 -1,-0.3 0.702 84.9 74.7 -71.2 -18.6 10.0 34.8 20.5 37 137 A Q H <> S+ 0 0 5 -3,-1.4 4,-2.0 -4,-0.4 5,-0.2 0.971 102.6 34.4 -60.6 -58.1 12.6 32.9 22.5 38 138 A S H X S+ 0 0 51 -4,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.861 118.7 54.5 -68.3 -32.3 13.0 29.9 20.3 39 139 A L H X S+ 0 0 5 -4,-1.0 4,-2.3 1,-0.2 -1,-0.2 0.931 110.0 46.0 -65.0 -45.2 12.5 32.0 17.2 40 140 A L H X S+ 0 0 0 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.835 111.2 51.8 -67.4 -31.8 15.2 34.4 18.2 41 141 A L H X S+ 0 0 3 -4,-2.0 4,-3.3 2,-0.2 5,-0.2 0.915 109.0 50.5 -71.3 -39.9 17.6 31.6 19.0 42 142 A S H X S+ 0 0 48 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.924 109.7 51.1 -59.9 -44.8 17.0 30.0 15.6 43 143 A A H X>S+ 0 0 0 -4,-2.3 5,-2.1 2,-0.2 4,-0.6 0.935 113.0 46.6 -56.5 -46.5 17.7 33.4 14.1 44 144 A Q H ><5S+ 0 0 20 -4,-2.2 3,-1.0 3,-0.2 -2,-0.2 0.953 113.5 46.6 -61.9 -52.0 20.9 33.5 16.1 45 145 A I H 3<5S+ 0 0 59 -4,-3.3 -2,-0.2 1,-0.3 -1,-0.2 0.893 117.6 42.0 -58.6 -44.0 22.0 30.0 15.3 46 146 A T H 3<5S- 0 0 64 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.436 108.8-123.0 -86.7 1.0 21.3 30.3 11.5 47 147 A G T <<5 + 0 0 35 -3,-1.0 -3,-0.2 -4,-0.6 -4,-0.1 0.856 48.4 166.0 63.5 39.5 22.8 33.8 11.3 48 148 A M < - 0 0 17 -5,-2.1 -39,-0.5 -6,-0.2 2,-0.5 -0.340 39.3-113.3 -79.6 166.7 19.7 35.6 9.9 49 149 A T - 0 0 44 20,-2.5 20,-3.2 -41,-0.1 2,-0.3 -0.871 36.9-169.5 -99.6 132.7 19.4 39.4 9.9 50 150 A V E -AB 7 68A 0 -43,-2.6 -43,-2.0 -2,-0.5 2,-0.5 -0.927 15.9-153.8-124.4 150.3 16.7 40.8 12.2 51 151 A T E -AB 6 67A 8 16,-1.9 16,-2.4 -2,-0.3 2,-0.5 -0.989 12.1-154.1-119.4 127.7 15.2 44.2 12.6 52 152 A I E -AB 5 66A 0 -47,-2.5 -48,-2.3 -2,-0.5 -47,-1.2 -0.896 6.1-157.3-103.4 130.4 13.7 45.0 16.0 53 153 A K E +AB 3 65A 35 12,-2.1 12,-0.7 -2,-0.5 11,-0.7 -0.940 30.8 134.5-110.3 126.2 10.9 47.6 16.0 54 154 A T - 0 0 14 -52,-1.5 3,-0.2 -2,-0.5 9,-0.1 -0.962 54.7-138.3-166.9 151.0 10.3 49.5 19.2 55 155 A N S S+ 0 0 137 -2,-0.3 2,-1.6 1,-0.2 -1,-0.1 0.747 102.2 68.5 -76.8 -31.4 9.6 52.9 20.8 56 156 A A + 0 0 23 6,-0.5 2,-2.0 1,-0.1 -1,-0.2 -0.424 68.4 166.6 -87.2 60.0 11.9 52.0 23.7 57 157 A a + 0 0 47 -2,-1.6 2,-0.3 -3,-0.2 -1,-0.1 -0.486 39.5 83.8 -82.1 77.5 15.0 52.1 21.4 58 158 A H S > S- 0 0 100 -2,-2.0 3,-2.9 -30,-0.1 -31,-0.1 -0.975 92.9 -64.1-165.9 157.5 17.7 52.1 24.1 59 159 A N T 3 S+ 0 0 105 -2,-0.3 -30,-0.2 1,-0.3 3,-0.1 -0.276 126.4 23.9 -50.4 128.3 19.6 49.7 26.2 60 160 A G T 3 S+ 0 0 45 -32,-2.9 -1,-0.3 1,-0.3 -31,-0.2 0.387 94.2 143.3 94.1 -5.4 17.1 48.0 28.6 61 161 A G < - 0 0 2 -3,-2.9 -31,-2.5 -33,-0.5 -1,-0.3 -0.324 45.5-131.2 -65.6 150.0 14.3 48.7 26.2 62 162 A T B +j 30 0B 70 -33,-0.2 -6,-0.5 -3,-0.1 2,-0.3 -0.700 27.3 176.6 -99.3 159.6 11.5 46.3 25.7 63 163 A F + 0 0 7 -33,-1.7 -31,-0.4 -2,-0.2 -30,-0.3 -0.975 26.6 179.1-155.2 162.3 10.2 45.1 22.3 64 164 A S + 0 0 16 -11,-0.7 2,-0.4 -2,-0.3 24,-0.2 0.215 64.0 81.9-150.9 12.3 7.7 42.7 20.7 65 165 A E E +B 53 0A 25 -12,-0.7 -12,-2.1 20,-0.1 2,-0.3 -0.992 49.9 168.1-127.0 129.3 8.0 43.2 17.0 66 166 A V E -BC 52 84A 0 18,-1.3 18,-2.5 -2,-0.4 2,-0.5 -0.999 22.9-152.3-142.3 142.3 10.7 41.5 15.0 67 167 A I E -BC 51 83A 24 -16,-2.4 -16,-1.9 -2,-0.3 2,-0.6 -0.969 13.7-153.0-115.6 126.4 11.4 41.1 11.3 68 168 A F E BC 50 82A 0 14,-3.2 14,-1.9 -2,-0.5 -18,-0.2 -0.900 360.0 360.0-105.0 119.9 13.4 38.0 10.2 69 169 A R 0 0 140 -20,-3.2 -20,-2.5 -2,-0.6 12,-0.2 -0.908 360.0 360.0-120.0 360.0 15.4 38.3 7.0 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 81 0, 0.0 2,-0.1 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 134.8 -9.3 27.7 -1.1 72 202 B P - 0 0 69 0, 0.0 52,-1.7 0, 0.0 2,-0.1 -0.346 360.0-100.6 -74.3 152.0 -7.5 29.2 -4.2 73 203 B D E +M 123 0C 99 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.412 38.6 175.4 -65.7 144.2 -3.8 29.6 -4.6 74 204 B b E - 0 0 22 48,-2.5 2,-0.3 1,-0.4 49,-0.2 0.699 59.8 -8.3-116.2 -56.8 -2.6 33.1 -3.8 75 205 B V E -M 122 0C 14 47,-1.2 47,-2.5 20,-0.1 -1,-0.4 -0.995 52.2-164.6-146.4 151.4 1.2 33.1 -4.0 76 206 B T E +M 121 0C 76 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.997 41.3 82.3-136.3 138.4 4.0 30.6 -4.4 77 207 B G E S-M 120 0C 20 43,-2.0 43,-2.5 -2,-0.4 2,-0.1 -0.937 76.3 -48.8 157.4-176.7 7.7 31.2 -3.8 78 208 B K - 0 0 122 -2,-0.3 2,-0.7 41,-0.2 17,-0.6 -0.400 64.7 -94.8 -79.6 164.9 10.3 31.2 -1.0 79 209 B V E - D 0 94A 13 39,-0.5 15,-0.2 1,-0.2 3,-0.1 -0.749 33.1-168.8 -84.6 112.8 9.7 33.3 2.1 80 210 B E E - 0 0 90 13,-3.1 2,-0.3 -2,-0.7 -1,-0.2 0.955 67.0 -30.5 -67.3 -51.3 11.3 36.7 1.7 81 211 B Y E - D 0 93A 26 12,-0.7 12,-2.1 -12,-0.2 2,-0.3 -0.973 55.6-140.8-159.7 165.3 11.0 37.6 5.3 82 212 B T E -CD 68 92A 0 -14,-1.9 -14,-3.2 -2,-0.3 2,-0.4 -0.914 11.6-158.7-130.1 157.3 8.7 37.0 8.3 83 213 B K E -CD 67 91A 29 8,-2.6 8,-3.1 -2,-0.3 2,-0.5 -0.990 12.0-146.1-142.9 129.6 7.5 39.4 11.0 84 214 B Y E -CD 66 90A 0 -18,-2.5 -18,-1.3 -2,-0.4 2,-0.3 -0.830 27.5-150.0 -91.5 132.1 6.2 38.8 14.5 85 215 B N > - 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0 0 51 30,-0.3 3,-0.9 1,-0.1 4,-0.4 -0.746 57.1-153.8 -83.7 114.9 -2.7 30.5 13.9 104 234 B W T >> S+ 0 0 149 -2,-0.7 3,-0.9 1,-0.2 4,-0.5 0.783 87.7 61.6 -60.4 -31.1 0.1 30.1 16.5 105 235 B N H 3> S+ 0 0 44 1,-0.2 4,-1.1 2,-0.1 -1,-0.2 0.795 94.7 64.0 -67.9 -28.7 1.4 26.7 15.1 106 236 B L H <> S+ 0 0 0 -3,-0.9 4,-2.9 1,-0.2 -1,-0.2 0.691 85.5 74.8 -70.6 -18.0 2.3 28.3 11.8 107 237 B Q H <> S+ 0 0 7 -3,-0.9 4,-2.0 -4,-0.4 -1,-0.2 0.969 102.7 34.1 -61.2 -58.1 5.0 30.6 13.2 108 238 B S H X S+ 0 0 53 -4,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.875 118.7 55.0 -66.9 -34.6 7.8 28.1 13.8 109 239 B L H X S+ 0 0 3 -4,-1.1 4,-2.3 1,-0.2 -2,-0.2 0.936 110.2 45.3 -63.2 -46.0 6.7 26.1 10.7 110 240 B L H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.852 111.5 52.1 -66.1 -34.8 7.0 29.2 8.6 111 241 B L H X S+ 0 0 3 -4,-2.0 4,-3.2 2,-0.2 5,-0.2 0.902 109.5 49.9 -69.4 -39.0 10.3 30.2 10.1 112 242 B S H X S+ 0 0 44 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.940 109.7 51.4 -60.9 -46.1 11.7 26.7 9.4 113 243 B A H X>S+ 0 0 0 -4,-2.3 5,-2.1 2,-0.2 4,-0.6 0.925 113.1 46.7 -55.0 -45.3 10.4 27.1 5.8 114 244 B Q H ><5S+ 0 0 18 -4,-2.4 3,-1.2 3,-0.2 -2,-0.2 0.966 113.1 46.4 -63.2 -54.5 12.3 30.4 5.6 115 245 B I H 3<5S+ 0 0 60 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.897 118.2 41.9 -56.6 -41.8 15.5 29.2 7.1 116 246 B T H 3<5S- 0 0 68 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.462 108.2-124.1 -88.4 0.4 15.7 26.1 5.0 117 247 B G T <<5 + 0 0 30 -3,-1.2 -3,-0.2 -4,-0.6 -4,-0.1 0.867 47.3 166.3 61.7 41.1 14.5 27.8 1.8 118 248 B M < - 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