==== 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 07-SEP-99 1CZW . COMPND 2 MOLECULE: SHIGA TOXIN B-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PHAGE H30; . AUTHOR H.LING,A.BOODHOO,J.L.BRUNTON,R.J.READ . 690 10 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27573.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 563 81.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 287 41.6 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 . 10 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 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 . 86 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 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 0 PARALLEL BRIDGES PER LADDER . 0 0 10 13 27 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 10 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,-0.1 0.000 360.0 360.0 360.0 127.9 38.6 23.9 -21.3 2 102 A P - 0 0 71 0, 0.0 52,-1.4 0, 0.0 2,-0.1 -0.214 360.0-103.4 -63.2 147.7 35.3 22.2 -21.7 3 103 A D E -A 53 0A 97 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.479 36.6-178.4 -63.7 142.0 32.7 21.9 -18.9 4 104 A a E - 0 0 22 48,-2.6 2,-0.3 1,-0.4 49,-0.2 0.737 59.4 -10.3-113.0 -49.0 32.8 18.5 -17.5 5 105 A V E -A 52 0A 15 47,-1.4 47,-2.4 20,-0.1 -1,-0.4 -0.995 51.5-162.9-155.8 147.6 30.1 18.4 -14.8 6 106 A T E +A 51 0A 76 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.995 41.6 87.3-131.8 136.1 27.9 20.9 -12.9 7 107 A G E S-A 50 0A 20 43,-1.9 43,-2.9 -2,-0.4 2,-0.2 -0.961 74.6 -51.1 164.0-175.2 26.0 20.3 -9.7 8 108 A K E -A 49 0A 110 -2,-0.3 17,-0.6 41,-0.2 2,-0.5 -0.568 63.9 -99.4 -82.3 153.1 26.2 20.3 -5.9 9 109 A V E -G 24 0B 16 39,-0.5 15,-0.2 34,-0.2 3,-0.1 -0.640 31.8-169.0 -75.6 121.0 29.2 18.5 -4.3 10 110 A E E - 0 0 111 13,-3.0 2,-0.3 -2,-0.5 -1,-0.2 0.874 67.2 -28.3 -76.6 -42.6 28.1 15.0 -3.1 11 111 A Y E -G 23 0B 42 12,-0.8 12,-2.3 338,-0.1 -1,-0.3 -0.964 54.1-142.8-162.4 164.0 31.3 14.4 -1.0 12 112 A T E -GH 22 348B 0 336,-1.7 336,-2.7 -2,-0.3 2,-0.4 -0.879 14.0-158.1-127.8 164.1 34.9 15.3 -0.9 13 113 A K E -GH 21 347B 23 8,-2.2 8,-2.8 -2,-0.3 2,-0.6 -0.986 13.1-142.3-148.7 130.1 37.9 13.1 -0.0 14 114 A Y E -GH 20 346B 2 332,-2.4 332,-1.4 -2,-0.4 2,-0.3 -0.865 31.2-146.7 -91.9 123.9 41.4 13.8 1.2 15 115 A N > - 0 0 23 4,-2.5 3,-2.4 -2,-0.6 330,-0.1 -0.638 21.0-112.7 -97.2 155.9 43.7 11.4 -0.4 16 116 A D T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.3 329,-0.1 0.749 116.8 53.7 -53.6 -32.7 46.9 9.8 0.9 17 117 A D T 3 S- 0 0 107 2,-0.0 -1,-0.3 1,-0.0 3,-0.1 0.145 121.9-105.2 -89.8 18.3 49.1 11.6 -1.7 18 118 A D S < S+ 0 0 70 -3,-2.4 2,-0.2 1,-0.2 -2,-0.2 0.626 81.4 128.2 64.6 17.9 47.6 14.9 -0.6 19 119 A T - 0 0 16 -4,-0.1 -4,-2.5 18,-0.0 2,-0.4 -0.519 54.2-130.5 -88.0 174.2 45.3 15.3 -3.6 20 120 A F E -GI 14 31B 0 11,-2.6 11,-2.4 -6,-0.2 2,-0.3 -0.993 13.6-155.1-134.4 127.1 41.6 16.1 -3.1 21 121 A T E -GI 13 30B 12 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.4 -0.801 9.1-172.2-101.6 144.9 38.7 14.2 -4.7 22 122 A V E -GI 12 29B 0 7,-2.5 7,-2.3 -2,-0.3 2,-0.6 -0.978 13.8-147.4-133.8 140.9 35.3 15.7 -5.2 23 123 A K E +GI 11 28B 58 -12,-2.3 -13,-3.0 -2,-0.4 -12,-0.8 -0.968 24.9 166.2-111.7 120.5 32.2 13.9 -6.5 24 124 A V E > -GI 9 27B 0 3,-1.8 3,-2.3 -2,-0.6 2,-0.1 -0.999 63.5 -31.8-130.9 131.8 29.8 16.1 -8.5 25 125 A G T 3 S- 0 0 37 -17,-0.6 -18,-0.1 -2,-0.4 -20,-0.1 -0.396 124.9 -29.2 61.4-124.8 27.0 14.6 -10.6 26 126 A D T 3 S+ 0 0 107 -2,-0.1 2,-0.4 -3,-0.0 -1,-0.3 0.277 118.3 91.6-107.8 8.2 28.2 11.2 -11.7 27 127 A K E < -I 24 0B 41 -3,-2.3 -3,-1.8 31,-0.1 2,-0.6 -0.844 55.7-156.7-112.0 146.5 31.9 11.9 -11.9 28 128 A E E +I 23 0B 69 -2,-0.4 32,-2.8 -5,-0.2 33,-0.4 -0.974 28.9 171.5-115.9 111.4 34.6 11.5 -9.3 29 129 A L E -I 22 0B 2 -7,-2.3 -7,-2.5 -2,-0.6 2,-0.3 -0.790 17.0-149.3-119.8 163.9 37.4 13.9 -10.1 30 130 A F E -Ij 21 62B 69 31,-2.4 33,-1.7 -2,-0.3 2,-0.3 -0.944 4.3-161.2-133.5 158.1 40.6 15.0 -8.2 31 131 A T E -I 20 0B 1 -11,-2.4 -11,-2.6 -2,-0.3 33,-0.1 -0.962 14.5-159.9-134.4 150.9 42.8 18.0 -8.0 32 132 A N + 0 0 99 31,-0.4 2,-0.9 -2,-0.3 3,-0.1 0.154 61.1 111.8-110.5 11.7 46.3 18.5 -6.8 33 133 A R > - 0 0 59 30,-0.3 3,-1.8 1,-0.2 4,-0.4 -0.805 55.8-157.7 -89.0 108.2 46.0 22.2 -6.2 34 134 A A T > S+ 0 0 54 -2,-0.9 3,-1.6 1,-0.3 4,-0.5 0.832 88.0 64.5 -52.2 -37.4 46.2 22.6 -2.4 35 135 A N T 3> S+ 0 0 77 1,-0.3 4,-0.7 2,-0.1 -1,-0.3 0.740 94.4 60.6 -59.6 -26.6 44.4 25.9 -2.5 36 136 A L H <> S+ 0 0 0 -3,-1.8 4,-2.7 1,-0.2 -1,-0.3 0.667 84.5 81.1 -77.6 -14.1 41.2 24.3 -3.8 37 137 A Q H <> S+ 0 0 8 -3,-1.6 4,-2.2 -4,-0.4 5,-0.2 0.962 100.0 32.1 -60.2 -56.5 40.8 22.0 -0.8 38 138 A S H > S+ 0 0 55 -4,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.825 117.1 57.7 -75.4 -25.2 39.1 24.5 1.6 39 139 A L H X S+ 0 0 4 -4,-0.7 4,-2.1 2,-0.2 -1,-0.2 0.950 110.6 43.4 -64.5 -44.4 37.4 26.3 -1.2 40 140 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.906 111.8 52.7 -69.5 -39.2 35.7 23.0 -2.3 41 141 A L H X S+ 0 0 3 -4,-2.2 4,-2.9 -5,-0.3 -1,-0.2 0.928 110.2 49.4 -61.5 -41.1 34.8 22.0 1.2 42 142 A S H X S+ 0 0 42 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.896 108.7 52.6 -63.2 -37.6 33.2 25.5 1.7 43 143 A A H <>S+ 0 0 0 -4,-2.1 5,-2.4 2,-0.2 -1,-0.2 0.878 112.4 46.4 -62.9 -36.8 31.2 25.0 -1.5 44 144 A Q H ><5S+ 0 0 21 -4,-2.1 3,-1.3 3,-0.2 -2,-0.2 0.955 111.7 49.8 -68.5 -50.5 30.0 21.7 -0.1 45 145 A I H 3<5S+ 0 0 58 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.822 116.7 41.3 -57.4 -35.5 29.1 23.1 3.3 46 146 A T T 3<5S- 0 0 66 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.265 109.9-115.8-103.6 15.0 27.1 26.0 1.7 47 147 A G T < 5 + 0 0 36 -3,-1.3 -3,-0.2 -4,-0.2 -4,-0.1 0.820 52.2 169.9 62.2 34.2 25.4 24.0 -1.0 48 148 A M < - 0 0 14 -5,-2.4 -39,-0.5 -6,-0.2 2,-0.5 -0.333 36.6-120.3 -73.4 160.2 27.0 25.9 -3.9 49 149 A T E -A 8 0A 44 20,-2.3 20,-2.5 -41,-0.1 2,-0.4 -0.888 33.9-166.1 -94.9 126.8 26.7 24.7 -7.6 50 150 A V E -AB 7 68A 0 -43,-2.9 -43,-1.9 -2,-0.5 2,-0.5 -0.905 14.8-155.9-115.0 147.8 30.2 24.0 -9.0 51 151 A T E -AB 6 67A 4 16,-1.8 16,-2.3 -2,-0.4 2,-0.5 -0.996 11.8-157.8-117.3 119.5 31.1 23.5 -12.6 52 152 A I E -AB 5 66A 0 -47,-2.4 -48,-2.6 -2,-0.5 -47,-1.4 -0.872 6.0-158.5 -95.9 129.7 34.4 21.5 -13.0 53 153 A K E +AB 3 65A 37 12,-2.3 12,-0.8 -2,-0.5 11,-0.6 -0.952 29.6 138.6-110.6 125.5 36.1 22.1 -16.3 54 154 A T - 0 0 12 -52,-1.4 3,-0.2 -2,-0.5 9,-0.1 -0.976 53.3-142.2-162.7 149.0 38.5 19.5 -17.5 55 155 A N S S+ 0 0 129 -2,-0.3 2,-2.0 1,-0.2 -1,-0.1 0.786 101.2 70.1 -78.2 -31.5 39.6 17.5 -20.5 56 156 A A + 0 0 30 6,-0.4 2,-2.1 1,-0.1 -1,-0.2 -0.337 68.0 164.4 -80.4 58.7 40.0 14.4 -18.4 57 157 A a + 0 0 49 -2,-2.0 2,-0.3 -3,-0.2 -1,-0.1 -0.443 39.3 86.3 -83.9 75.4 36.2 14.2 -18.0 58 158 A H S > S- 0 0 105 -2,-2.1 3,-2.5 -30,-0.1 -31,-0.1 -0.951 93.4 -65.0-159.2 160.1 36.0 10.6 -16.7 59 159 A N T 3 S+ 0 0 104 -2,-0.3 -30,-0.2 1,-0.3 3,-0.1 -0.292 125.4 21.5 -55.5 134.5 36.2 9.0 -13.2 60 160 A G T 3 S+ 0 0 46 -32,-2.8 -1,-0.3 1,-0.3 -31,-0.2 0.381 92.6 141.9 85.4 -3.7 39.6 9.5 -11.7 61 161 A G < - 0 0 2 -3,-2.5 -31,-2.4 -33,-0.4 -1,-0.3 -0.348 47.4-126.8 -70.5 152.3 40.3 12.5 -14.1 62 162 A G B -j 30 0B 24 -33,-0.2 -6,-0.4 -3,-0.1 2,-0.3 -0.598 28.2-178.4 -95.7 159.7 42.3 15.5 -12.7 63 163 A F + 0 0 10 -33,-1.7 -31,-0.4 -2,-0.2 -30,-0.3 -0.973 26.3 179.1-150.9 162.7 41.1 19.1 -12.8 64 164 A S + 0 0 18 -11,-0.6 2,-0.4 -2,-0.3 24,-0.2 0.293 65.1 80.0-145.6 3.8 42.3 22.6 -11.9 65 165 A E E +B 53 0A 25 -12,-0.8 -12,-2.3 20,-0.1 2,-0.3 -0.974 49.7 164.7-120.7 129.7 39.4 24.9 -13.1 66 166 A V E -BC 52 84A 0 18,-1.3 18,-2.6 -2,-0.4 2,-0.5 -0.999 24.9-151.9-142.3 137.0 36.2 25.3 -11.0 67 167 A I E -BC 51 83A 18 -16,-2.3 -16,-1.8 -2,-0.3 2,-0.5 -0.948 15.5-154.6-106.8 132.2 33.4 27.9 -11.2 68 168 A F E BC 50 82A 0 14,-2.7 14,-1.8 -2,-0.5 -18,-0.2 -0.950 360.0 360.0-110.3 121.2 31.6 28.5 -7.8 69 169 A R 0 0 139 -20,-2.5 -20,-2.3 -2,-0.5 12,-0.2 -0.959 360.0 360.0-120.2 360.0 28.1 29.7 -8.0 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 3,-0.1 0, 0.0 54,-0.1 0.000 360.0 360.0 360.0 130.2 42.9 53.7 -8.3 72 202 B P - 0 0 71 0, 0.0 52,-1.4 0, 0.0 2,-0.1 -0.246 360.0-104.1 -64.4 146.8 39.4 54.3 -9.7 73 203 B D E -M 123 0C 97 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.464 36.6-178.6 -63.1 141.8 36.4 52.2 -8.7 74 204 B b E - 0 0 22 48,-2.6 2,-0.3 1,-0.4 49,-0.2 0.754 59.3 -9.7-113.4 -49.0 35.6 49.8 -11.4 75 205 B V E -M 122 0C 14 47,-1.3 47,-2.4 20,-0.1 -1,-0.4 -0.993 51.5-163.5-154.9 147.8 32.5 47.9 -10.2 76 206 B T E +M 121 0C 74 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.996 41.5 86.7-132.6 135.8 30.5 47.6 -7.0 77 207 B G E S-M 120 0C 21 43,-1.9 43,-2.9 -2,-0.4 2,-0.2 -0.964 74.8 -50.4 164.3-173.9 28.0 44.8 -6.2 78 208 B K - 0 0 109 -2,-0.3 17,-0.6 41,-0.2 2,-0.5 -0.569 63.8 -99.7 -83.7 153.1 27.4 41.3 -4.9 79 209 B V E - D 0 94A 16 39,-0.5 15,-0.2 -2,-0.2 3,-0.1 -0.641 31.5-168.8 -75.9 120.9 29.7 38.5 -6.3 80 210 B E E - 0 0 112 13,-3.0 2,-0.3 -2,-0.5 -1,-0.2 0.878 67.2 -28.4 -76.2 -42.7 27.8 36.6 -9.0 81 211 B Y E - D 0 93A 40 12,-0.7 12,-2.3 -12,-0.2 -1,-0.3 -0.965 54.3-142.9-162.2 164.7 30.4 33.7 -9.2 82 212 B T E -CD 68 92A 0 -14,-1.8 -14,-2.7 -2,-0.3 2,-0.4 -0.872 14.1-158.1-128.3 164.4 34.1 33.1 -8.7 83 213 B K E -CD 67 91A 22 8,-2.2 8,-2.8 -2,-0.3 2,-0.6 -0.984 13.4-141.8-149.8 129.6 36.4 30.8 -10.8 84 214 B Y E -CD 66 90A 2 -18,-2.6 -18,-1.3 -2,-0.4 2,-0.2 -0.866 31.2-146.6 -91.6 123.2 39.7 29.2 -10.0 85 215 B N > - 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0 0 55 30,-0.3 3,-1.7 1,-0.2 4,-0.4 -0.804 55.7-157.8 -88.1 108.4 47.0 37.6 -5.3 104 234 B A T > S+ 0 0 56 -2,-0.9 3,-1.5 1,-0.3 4,-0.5 0.838 87.9 64.3 -53.1 -37.5 46.6 34.1 -3.7 105 235 B N T 3> S+ 0 0 73 1,-0.3 4,-0.7 2,-0.1 -1,-0.3 0.746 94.5 60.8 -59.1 -27.4 45.4 35.8 -0.4 106 236 B L H <> S+ 0 0 0 -3,-1.7 4,-2.9 1,-0.2 5,-0.3 0.687 84.4 81.0 -76.3 -15.4 42.3 37.1 -2.1 107 237 B Q H <> S+ 0 0 7 -3,-1.5 4,-2.2 -4,-0.4 -1,-0.2 0.953 99.9 32.1 -59.5 -55.2 40.9 33.7 -3.0 108 238 B S H > S+ 0 0 56 -4,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.832 117.0 57.9 -76.2 -24.9 39.3 32.7 0.2 109 239 B L H X S+ 0 0 3 -4,-0.7 4,-2.0 2,-0.2 -2,-0.2 0.948 110.6 43.1 -65.1 -44.8 38.5 36.3 1.1 110 240 B L H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.903 111.9 52.9 -70.0 -38.3 36.5 36.7 -2.1 111 241 B L H X S+ 0 0 3 -4,-2.2 4,-2.8 -5,-0.3 -1,-0.2 0.928 110.1 49.3 -61.8 -41.2 34.8 33.3 -1.7 112 242 B S H X S+ 0 0 42 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.892 108.8 52.6 -63.1 -37.8 33.7 34.4 1.9 113 243 B A H <>S+ 0 0 1 -4,-2.0 5,-2.4 2,-0.2 -1,-0.2 0.891 112.2 46.5 -62.0 -37.2 32.4 37.6 0.5 114 244 B Q H ><5S+ 0 0 20 -4,-2.1 3,-1.3 3,-0.2 -2,-0.2 0.950 111.6 49.7 -68.6 -49.7 30.4 35.5 -2.0 115 245 B I H 3<5S+ 0 0 59 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.840 116.8 41.4 -58.2 -36.0 29.1 33.1 0.6 116 246 B T T 3<5S- 0 0 65 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.260 110.1-115.6-103.1 14.6 28.0 35.9 3.0 117 247 B G T < 5 + 0 0 37 -3,-1.3 -3,-0.2 -4,-0.2 -4,-0.1 0.819 52.3 170.3 63.3 33.4 26.4 38.2 0.4 118 248 B M < - 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