==== 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 11-AUG-99 1C48 . COMPND 2 MOLECULE: PROTEIN (SHIGA-LIKE TOXIN I B SUBUNIT); . 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) . 13779.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 303 87.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 40.9 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 . 49 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 15.4 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+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 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 4 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 6 6 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 1 4 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 77 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 144.4 32.5 27.0 17.9 2 102 A P - 0 0 66 0, 0.0 52,-1.8 0, 0.0 2,-0.0 -0.387 360.0-105.8 -73.0 144.2 34.6 28.7 15.2 3 103 A D E +A 53 0A 98 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.397 37.0 178.9 -56.7 142.1 36.6 26.9 12.5 4 104 A a E - 0 0 21 48,-2.6 2,-0.3 1,-0.4 49,-0.2 0.730 58.8 -5.1-113.0 -55.9 40.3 27.2 13.4 5 105 A V E -A 52 0A 13 47,-1.5 47,-2.5 20,-0.1 -1,-0.4 -0.995 54.2-164.0-143.2 150.2 42.2 25.4 10.6 6 106 A T E +A 51 0A 73 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.999 40.8 81.6-133.7 134.4 41.4 23.2 7.6 7 107 A G E S-A 50 0A 18 43,-2.5 43,-2.9 -2,-0.4 2,-0.1 -0.966 77.0 -46.7 164.0-174.1 43.6 20.9 5.7 8 108 A K E -A 49 0A 138 -2,-0.3 2,-0.7 41,-0.2 17,-0.6 -0.428 65.3 -96.9 -77.8 157.7 45.2 17.5 5.7 9 109 A V E -G 24 0B 13 39,-0.6 15,-0.2 34,-0.2 3,-0.1 -0.718 33.6-166.1 -76.2 115.9 46.7 16.2 8.9 10 110 A E E - 0 0 110 13,-3.2 2,-0.3 -2,-0.7 -1,-0.2 0.940 66.8 -30.6 -70.0 -46.8 50.5 16.9 8.5 11 111 A Y E -G 23 0B 36 12,-0.7 12,-1.9 338,-0.2 2,-0.3 -0.969 56.5-140.9-160.8 166.8 51.4 14.6 11.4 12 112 A T E -GH 22 348B 0 336,-1.7 336,-3.1 -2,-0.3 2,-0.4 -0.947 12.0-159.1-131.7 156.6 50.0 13.3 14.7 13 113 A K E -GH 21 347B 25 8,-2.4 8,-2.9 -2,-0.3 2,-0.6 -0.995 14.4-143.6-140.9 134.6 51.6 12.7 18.0 14 114 A Y E -GH 20 346B 0 332,-2.5 332,-1.4 -2,-0.4 6,-0.2 -0.878 32.5-145.8 -95.3 122.1 50.7 10.6 21.0 15 115 A N > - 0 0 23 4,-2.5 3,-2.4 -2,-0.6 330,-0.1 -0.470 21.1-114.6 -94.1 155.6 51.8 12.5 24.1 16 116 A D T 3 S+ 0 0 75 1,-0.3 -1,-0.1 -2,-0.2 329,-0.1 0.794 118.0 56.9 -59.5 -25.9 53.2 11.3 27.3 17 117 A D T 3 S- 0 0 100 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.327 120.2-111.1 -87.8 8.9 50.1 12.6 29.1 18 118 A D S < S+ 0 0 66 -3,-2.4 2,-0.1 1,-0.3 -2,-0.1 0.525 79.5 124.9 72.6 10.7 47.9 10.5 26.8 19 119 A T - 0 0 15 18,-0.0 -4,-2.5 11,-0.0 2,-0.4 -0.392 56.7-127.7 -83.9 175.1 46.5 13.4 24.9 20 120 A F E -GI 14 31B 0 11,-2.4 11,-2.9 -6,-0.2 2,-0.3 -0.994 15.4-154.6-138.0 131.9 46.9 13.5 21.1 21 121 A T E -GI 13 30B 9 -8,-2.9 -8,-2.4 -2,-0.4 2,-0.3 -0.828 8.3-172.7-109.8 141.9 48.3 16.3 19.0 22 122 A V E -GI 12 29B 0 7,-2.9 7,-2.5 -2,-0.3 2,-0.5 -0.927 15.8-146.1-126.3 157.5 47.6 17.0 15.3 23 123 A K E +GI 11 28B 44 -12,-1.9 -13,-3.2 -2,-0.3 -12,-0.7 -0.993 27.3 165.7-121.5 120.7 49.2 19.5 12.9 24 124 A V E > -GI 9 27B 1 3,-2.2 3,-2.0 -2,-0.5 -15,-0.1 -0.998 62.4 -28.7-136.8 128.1 46.7 20.9 10.4 25 125 A G T 3 S- 0 0 45 -17,-0.6 -15,-0.1 -2,-0.4 -20,-0.1 -0.372 126.2 -30.0 60.5-140.5 47.6 24.0 8.3 26 126 A D T 3 S+ 0 0 110 -3,-0.1 2,-0.5 2,-0.0 -1,-0.3 0.285 120.0 93.7 -92.3 15.9 50.0 26.2 10.3 27 127 A K E < -I 24 0B 44 -3,-2.0 -3,-2.2 31,-0.1 2,-0.6 -0.891 55.6-158.2-118.9 136.9 48.6 25.1 13.7 28 128 A E E +I 23 0B 69 -2,-0.5 32,-2.8 -5,-0.2 33,-0.5 -0.926 29.6 166.9-103.6 122.8 49.6 22.4 16.2 29 129 A L E -Ij 22 61B 1 -7,-2.5 -7,-2.9 -2,-0.6 2,-0.3 -0.919 17.9-150.7-131.7 159.6 46.6 21.6 18.4 30 130 A F E -Ij 21 62B 65 31,-2.5 33,-2.1 -2,-0.3 2,-0.4 -0.922 2.0-154.9-136.1 158.7 45.9 18.8 20.9 31 131 A T E -I 20 0B 0 -11,-2.9 -11,-2.4 -2,-0.3 33,-0.1 -0.982 16.1-158.0-131.7 146.8 42.9 16.9 22.2 32 132 A N + 0 0 101 -2,-0.4 2,-0.8 31,-0.4 32,-0.1 0.415 61.6 114.1 -99.3 3.4 42.2 15.0 25.4 33 133 A R >> - 0 0 51 30,-0.4 3,-1.5 1,-0.2 4,-0.6 -0.644 53.4-158.7 -82.5 112.8 39.4 13.1 23.8 34 134 A W H >> S+ 0 0 120 -2,-0.8 3,-1.6 1,-0.3 4,-0.5 0.887 89.1 63.4 -49.6 -48.1 40.4 9.4 23.7 35 135 A N H 3> S+ 0 0 30 1,-0.3 4,-0.9 2,-0.1 -1,-0.3 0.780 96.8 58.0 -51.1 -32.5 37.8 8.8 21.0 36 136 A L H <> S+ 0 0 0 -3,-1.5 4,-3.4 1,-0.2 5,-0.3 0.718 85.9 78.7 -77.8 -19.1 39.5 11.1 18.6 37 137 A Q H S+ 0 0 0 -4,-2.7 5,-2.2 -5,-0.2 4,-0.8 0.923 112.8 47.0 -58.9 -41.3 42.0 10.6 8.8 44 144 A Q H ><5S+ 0 0 20 -4,-2.6 3,-1.0 2,-0.2 -2,-0.2 0.956 112.1 48.2 -63.7 -51.9 45.7 11.2 8.5 45 145 A I H 3<5S+ 0 0 56 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.872 116.7 43.7 -58.3 -39.5 46.4 7.8 6.9 46 146 A T H 3<5S- 0 0 65 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.500 110.3-117.8 -90.1 -2.3 43.6 8.2 4.4 47 147 A G T <<5 + 0 0 34 -3,-1.0 -3,-0.2 -4,-0.8 -4,-0.1 0.767 50.9 167.4 76.8 25.0 44.3 11.8 3.5 48 148 A M < - 0 0 15 -5,-2.2 -39,-0.6 -6,-0.2 2,-0.6 -0.300 37.0-122.0 -66.8 154.6 41.0 13.2 4.7 49 149 A T E -A 8 0A 50 20,-2.1 20,-2.9 -41,-0.2 2,-0.3 -0.883 34.5-168.7 -96.9 127.8 40.7 17.0 5.0 50 150 A V E -AB 7 68A 0 -43,-2.9 -43,-2.5 -2,-0.6 2,-0.5 -0.857 18.6-152.0-117.7 154.9 39.8 18.0 8.5 51 151 A T E -AB 6 67A 3 16,-2.2 16,-2.7 -2,-0.3 2,-0.5 -0.998 13.3-153.2-120.5 124.3 38.6 21.2 10.0 52 152 A I E -AB 5 66A 0 -47,-2.5 -48,-2.6 -2,-0.5 -47,-1.5 -0.876 10.0-156.9 -97.7 125.3 39.5 21.6 13.7 53 153 A K E +AB 3 65A 33 12,-2.4 11,-0.6 -2,-0.5 12,-0.6 -0.908 31.1 135.5-104.6 126.7 37.0 23.9 15.4 54 154 A T - 0 0 12 -52,-1.8 3,-0.2 -2,-0.5 9,-0.1 -0.919 55.2-140.7-167.3 146.5 38.3 25.6 18.6 55 155 A N S S+ 0 0 134 -2,-0.3 2,-1.0 1,-0.2 8,-0.1 0.578 102.8 71.0 -79.9 -14.6 38.3 29.0 20.4 56 156 A A + 0 0 21 6,-0.5 2,-1.6 -3,-0.1 -1,-0.2 -0.528 68.1 164.1 -97.5 66.4 41.9 28.2 21.3 57 157 A a + 0 0 50 -2,-1.0 2,-0.3 -3,-0.2 -28,-0.1 -0.566 37.9 84.5 -92.0 78.7 43.1 28.6 17.7 58 158 A H S > S- 0 0 106 -2,-1.6 3,-2.8 -30,-0.1 -31,-0.1 -0.951 93.7 -62.3-163.6 157.5 46.9 28.9 18.3 59 159 A N T 3 S+ 0 0 106 -2,-0.3 -30,-0.2 1,-0.3 3,-0.1 -0.306 127.3 20.3 -49.8 132.5 49.8 26.4 18.6 60 160 A G T 3 S+ 0 0 43 -32,-2.8 -1,-0.3 1,-0.3 -31,-0.2 0.300 91.9 143.8 88.8 -8.5 49.2 24.4 21.7 61 161 A G E < -j 29 0B 2 -3,-2.8 -31,-2.5 -33,-0.5 -1,-0.3 -0.238 47.9-124.8 -60.7 153.5 45.5 25.2 21.7 62 162 A T E -j 30 0B 61 -33,-0.2 -6,-0.5 -3,-0.1 2,-0.3 -0.706 29.3-177.3-100.2 151.9 43.1 22.4 22.8 63 163 A F + 0 0 4 -33,-2.1 -31,-0.4 -2,-0.3 -30,-0.4 -0.982 26.5 174.5-147.2 157.3 40.2 21.1 20.7 64 164 A S + 0 0 18 -11,-0.6 2,-0.4 -2,-0.3 24,-0.3 0.100 66.3 78.9-146.9 15.2 37.4 18.6 20.9 65 165 A E E +B 53 0A 23 -12,-0.6 -12,-2.4 21,-0.1 2,-0.4 -0.991 50.7 167.4-135.9 128.4 35.5 19.3 17.7 66 166 A V E -BC 52 84A 0 18,-1.6 18,-2.8 -2,-0.4 2,-0.5 -0.999 24.0-152.2-145.1 135.3 36.5 18.1 14.3 67 167 A I E -BC 51 83A 16 -16,-2.7 -16,-2.2 -2,-0.4 2,-0.5 -0.934 16.7-156.2-106.5 128.1 34.9 17.9 10.9 68 168 A F E BC 50 82A 0 14,-2.9 14,-2.0 -2,-0.5 -18,-0.2 -0.929 360.0 360.0-108.0 123.8 36.2 15.1 8.7 69 169 A R 0 0 141 -20,-2.9 -20,-2.1 -2,-0.5 12,-0.1 -0.903 360.0 360.0-126.5 360.0 35.7 15.6 5.0 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 73 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 136.2 12.5 2.1 11.8 72 202 B P - 0 0 72 0, 0.0 52,-1.6 0, 0.0 2,-0.1 -0.371 360.0-101.9 -72.8 150.9 11.9 4.0 8.6 73 203 B D E +M 123 0C 89 50,-0.2 50,-0.3 1,-0.2 3,-0.1 -0.434 38.4 178.7 -59.1 139.5 14.7 5.0 6.4 74 204 B b E - 0 0 23 48,-2.9 2,-0.3 1,-0.4 49,-0.2 0.762 61.4 -2.4-109.4 -61.1 15.5 8.7 6.8 75 205 B V E -M 122 0C 10 47,-1.5 47,-3.0 20,-0.1 -1,-0.4 -0.975 56.2-166.1-136.3 152.9 18.4 9.4 4.5 76 206 B T E +M 121 0C 69 -2,-0.3 2,-0.3 45,-0.3 45,-0.2 -1.000 38.5 81.3-138.1 132.4 20.5 7.4 2.0 77 207 B G E S-M 120 0C 19 43,-2.5 43,-2.7 -2,-0.4 2,-0.1 -0.945 77.0 -44.7 165.8-175.3 23.8 8.4 0.4 78 208 B K E -M 119 0C 139 -2,-0.3 2,-0.9 41,-0.2 17,-0.5 -0.357 67.3 -98.2 -71.8 156.3 27.5 8.7 0.8 79 209 B V E - D 0 94A 12 39,-0.5 15,-0.2 1,-0.2 3,-0.1 -0.748 36.9-168.0 -79.7 108.2 28.7 10.2 4.0 80 210 B E E - 0 0 109 13,-2.4 2,-0.3 -2,-0.9 -1,-0.2 0.920 65.4 -29.0 -66.2 -46.1 29.3 13.9 3.0 81 211 B Y E - D 0 93A 31 12,-0.7 12,-2.2 -12,-0.1 2,-0.3 -0.966 56.3-142.9-159.3 163.1 31.1 14.7 6.2 82 212 B T E -CD 68 92A 0 -14,-2.0 -14,-2.9 -2,-0.3 2,-0.4 -0.924 11.7-155.4-125.3 161.0 31.2 13.6 9.8 83 213 B K E -CD 67 91A 24 8,-2.6 8,-2.7 -2,-0.3 2,-0.6 -0.995 11.4-145.6-138.1 131.7 31.8 15.7 12.9 84 214 B Y E -CD 66 90A 0 -18,-2.8 -18,-1.6 -2,-0.4 6,-0.2 -0.877 32.7-144.9 -93.0 123.4 33.1 14.7 16.3 85 215 B N > - 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