==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-SEP-99 1D1K . COMPND 2 MOLECULE: SHIGA-LIKE TOXIN I SUBUNIT B; . SOURCE 2 ORGANISM_SCIENTIFIC: PHAGE H30; . 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) . 13903.0 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 . 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 . 54 15.7 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 . 46 13.3 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 4 1 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 79 0, 0.0 2,-0.1 0, 0.0 54,-0.0 0.000 360.0 360.0 360.0 131.8 -17.8 12.6 -17.8 2 102 A P - 0 0 71 0, 0.0 52,-1.6 0, 0.0 2,-0.1 -0.373 360.0 -99.8 -73.2 149.6 -20.3 9.9 -18.8 3 103 A D E +A 53 0A 94 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.408 36.8 177.8 -65.1 137.8 -20.4 6.4 -17.3 4 104 A a E - 0 0 23 48,-3.0 2,-0.3 1,-0.4 49,-0.2 0.788 62.6 -6.4-106.6 -59.6 -18.7 3.8 -19.6 5 105 A V E -A 52 0A 12 47,-1.2 47,-2.5 20,-0.1 -1,-0.4 -0.960 52.6-165.9-140.1 154.7 -18.9 0.5 -17.6 6 106 A T E +A 51 0A 76 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.993 42.6 79.9-139.2 138.0 -20.0 -0.6 -14.1 7 107 A G E S-A 50 0A 21 43,-2.2 43,-2.8 -2,-0.4 2,-0.2 -0.941 76.2 -46.1 155.6-173.6 -19.3 -4.0 -12.6 8 108 A K E -A 49 0A 116 -2,-0.3 17,-0.6 41,-0.2 2,-0.6 -0.566 63.1 -96.7 -89.2 151.1 -16.7 -6.0 -10.8 9 109 A V E -G 24 0B 16 39,-0.5 15,-0.2 -2,-0.2 3,-0.1 -0.628 33.1-171.3 -70.3 115.5 -13.1 -6.2 -12.0 10 110 A E E - 0 0 106 13,-3.0 2,-0.3 -2,-0.6 -1,-0.2 0.872 66.8 -29.4 -74.3 -42.8 -12.6 -9.3 -14.1 11 111 A Y E -G 23 0B 32 12,-0.7 12,-2.1 338,-0.1 -1,-0.3 -0.960 54.8-139.7-168.9 159.5 -8.9 -8.9 -14.3 12 112 A T E -GH 22 348B 0 336,-1.6 336,-2.8 -2,-0.3 2,-0.3 -0.862 12.9-160.3-124.5 160.2 -6.1 -6.4 -14.3 13 113 A K E -GH 21 347B 26 8,-2.2 8,-3.0 -2,-0.3 2,-0.5 -0.980 14.0-143.7-146.7 129.9 -2.9 -6.1 -16.4 14 114 A Y E -GH 20 346B 1 332,-2.5 332,-1.1 -2,-0.3 2,-0.2 -0.823 30.6-147.6 -89.9 129.5 0.4 -4.2 -15.9 15 115 A N > - 0 0 12 4,-2.5 3,-1.7 -2,-0.5 4,-0.0 -0.662 21.4-116.0-101.4 156.9 1.6 -3.1 -19.3 16 116 A D T 3 S+ 0 0 79 1,-0.3 -1,-0.1 -2,-0.2 329,-0.0 0.788 114.6 58.6 -57.7 -31.7 5.1 -2.7 -20.7 17 117 A E T 3 S- 0 0 129 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.189 122.0-104.6 -87.2 20.3 4.5 1.1 -21.1 18 118 A D S < S+ 0 0 77 -3,-1.7 2,-0.2 1,-0.3 -2,-0.1 0.666 81.6 128.5 65.1 19.2 3.8 1.4 -17.3 19 119 A T - 0 0 15 -4,-0.0 -4,-2.5 18,-0.0 2,-0.5 -0.599 54.3-128.1 -97.0 167.1 0.1 1.8 -17.9 20 120 A F E -GI 14 31B 0 11,-2.5 11,-2.2 -2,-0.2 2,-0.4 -0.968 15.9-156.8-124.4 125.7 -2.6 -0.3 -16.1 21 121 A T E -GI 13 30B 11 -8,-3.0 -8,-2.2 -2,-0.5 2,-0.4 -0.804 8.2-171.8-102.8 138.9 -5.4 -2.2 -17.9 22 122 A V E -GI 12 29B 1 7,-3.4 7,-3.0 -2,-0.4 2,-0.6 -0.971 15.2-148.1-129.2 143.3 -8.7 -3.2 -16.3 23 123 A K E +GI 11 28B 37 -12,-2.1 -13,-3.0 -2,-0.4 -12,-0.7 -0.955 27.6 163.2-112.7 110.2 -11.5 -5.4 -17.6 24 124 A V E > -GI 9 27B 0 3,-2.1 3,-1.7 -2,-0.6 2,-0.3 -0.996 62.3 -33.5-129.5 124.7 -14.9 -4.4 -16.4 25 125 A G T 3 S- 0 0 45 -17,-0.6 -18,-0.1 -2,-0.4 -20,-0.1 -0.499 124.5 -25.8 69.7-123.2 -18.1 -5.6 -18.1 26 126 A D T 3 S+ 0 0 108 -2,-0.3 2,-0.4 -3,-0.0 -1,-0.2 0.365 121.1 85.4-106.1 5.7 -17.5 -6.0 -21.8 27 127 A K E < -I 24 0B 36 -3,-1.7 -3,-2.1 31,-0.1 2,-0.6 -0.852 58.6-153.6-116.0 146.0 -14.6 -3.5 -22.0 28 128 A E E +I 23 0B 62 -2,-0.4 32,-3.1 -5,-0.2 33,-0.6 -0.959 30.0 177.0-111.4 117.3 -10.9 -3.6 -21.5 29 129 A L E -Ij 22 61B 1 -7,-3.0 -7,-3.4 -2,-0.6 2,-0.3 -0.928 15.1-149.0-125.0 153.9 -9.7 -0.1 -20.5 30 130 A F E -Ij 21 62B 67 31,-2.6 33,-1.9 -2,-0.3 2,-0.4 -0.860 4.0-161.3-122.8 157.5 -6.3 1.4 -19.5 31 131 A T E -I 20 0B 1 -11,-2.2 -11,-2.5 -2,-0.3 33,-0.1 -0.994 16.3-158.5-136.5 140.5 -5.1 4.3 -17.3 32 132 A N + 0 0 109 31,-0.4 2,-0.9 -2,-0.4 32,-0.1 0.305 64.3 111.4 -96.3 7.7 -1.8 6.1 -17.2 33 133 A R > - 0 0 52 30,-0.3 3,-1.2 1,-0.2 4,-0.4 -0.744 53.3-162.9 -87.7 106.9 -2.4 7.2 -13.6 34 134 A A T > S+ 0 0 55 -2,-0.9 3,-1.5 1,-0.2 4,-0.5 0.846 85.6 63.3 -56.3 -39.8 0.1 5.4 -11.4 35 135 A N T 3> S+ 0 0 81 1,-0.3 4,-0.8 2,-0.1 -1,-0.2 0.757 95.4 62.1 -58.7 -26.7 -1.9 6.0 -8.2 36 136 A L H <> S+ 0 0 0 -3,-1.2 4,-2.6 1,-0.2 -1,-0.3 0.644 84.4 78.5 -75.2 -17.0 -4.8 4.0 -9.6 37 137 A Q H <> S+ 0 0 6 -3,-1.5 4,-2.1 -4,-0.4 5,-0.2 0.961 98.9 36.3 -58.9 -57.4 -2.9 0.7 -9.8 38 138 A S H > S+ 0 0 52 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.851 117.8 53.9 -65.5 -34.1 -2.9 -0.3 -6.1 39 139 A L H X S+ 0 0 4 -4,-0.8 4,-1.9 2,-0.2 -1,-0.2 0.926 110.5 45.5 -65.1 -46.5 -6.5 1.1 -5.7 40 140 A L H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.881 112.3 50.0 -66.0 -40.9 -7.8 -1.0 -8.7 41 141 A L H X S+ 0 0 3 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.882 109.9 52.4 -65.2 -37.1 -6.1 -4.2 -7.5 42 142 A S H X S+ 0 0 48 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.887 109.5 48.8 -63.8 -40.8 -7.6 -3.6 -4.0 43 143 A A H X>S+ 0 0 0 -4,-1.9 5,-2.1 2,-0.2 4,-0.6 0.869 111.2 50.9 -65.1 -39.8 -11.0 -3.3 -5.6 44 144 A Q H ><5S+ 0 0 19 -4,-2.1 3,-0.9 3,-0.2 -2,-0.2 0.955 112.1 46.0 -62.1 -51.1 -10.4 -6.4 -7.6 45 145 A I H 3<5S+ 0 0 61 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.861 117.0 42.7 -60.3 -42.1 -9.4 -8.4 -4.5 46 146 A T H 3<5S- 0 0 69 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.425 110.0-119.0 -88.0 0.4 -12.2 -7.3 -2.3 47 147 A G T <<5 + 0 0 32 -3,-0.9 -3,-0.2 -4,-0.6 -4,-0.1 0.794 49.5 172.0 67.9 31.3 -14.9 -7.6 -5.0 48 148 A M < - 0 0 14 -5,-2.1 2,-0.6 -6,-0.2 -39,-0.5 -0.294 37.4-112.3 -70.0 155.4 -15.9 -3.9 -5.0 49 149 A T E -A 8 0A 43 20,-2.3 20,-2.6 -41,-0.1 2,-0.4 -0.805 37.5-162.0 -90.4 126.1 -18.3 -2.6 -7.7 50 150 A V E -AB 7 68A 0 -43,-2.8 -43,-2.2 -2,-0.6 2,-0.5 -0.877 13.6-163.7-113.7 142.0 -16.4 -0.2 -9.9 51 151 A T E -AB 6 67A 0 16,-2.0 16,-2.7 -2,-0.4 2,-0.5 -0.989 10.1-159.4-124.7 118.3 -17.8 2.5 -12.3 52 152 A I E -AB 5 66A 0 -47,-2.5 -48,-3.0 -2,-0.5 -47,-1.2 -0.874 2.0-158.9-103.0 126.9 -15.4 3.8 -14.9 53 153 A K E +AB 3 65A 41 12,-2.2 12,-0.8 -2,-0.5 11,-0.6 -0.922 29.6 137.4-105.6 125.7 -16.2 7.2 -16.5 54 154 A T - 0 0 14 -52,-1.6 3,-0.3 -2,-0.5 9,-0.1 -0.966 52.6-142.3-165.1 148.9 -14.6 8.0 -19.9 55 155 A N S S+ 0 0 135 -2,-0.3 2,-1.0 1,-0.2 8,-0.1 0.673 101.0 70.3 -83.3 -19.0 -15.4 9.5 -23.3 56 156 A A + 0 0 31 6,-0.5 2,-1.7 -3,-0.1 -1,-0.2 -0.454 68.1 166.9 -95.2 58.0 -13.2 6.8 -24.9 57 157 A a + 0 0 52 -2,-1.0 2,-0.3 -3,-0.3 -28,-0.1 -0.560 38.1 86.4 -80.8 81.7 -15.7 4.1 -24.1 58 158 A H S > S- 0 0 103 -2,-1.7 3,-2.3 -30,-0.1 -31,-0.1 -0.946 91.3 -63.4-166.4 160.4 -14.4 1.2 -26.2 59 159 A N T 3 S+ 0 0 97 -2,-0.3 -30,-0.2 1,-0.3 3,-0.1 -0.328 125.4 19.9 -56.7 129.0 -11.8 -1.5 -25.9 60 160 A G T 3 S+ 0 0 44 -32,-3.1 -1,-0.3 1,-0.3 -31,-0.2 0.465 94.2 146.1 88.2 2.3 -8.3 -0.1 -25.5 61 161 A G E < -j 29 0B 1 -3,-2.3 -31,-2.6 -33,-0.6 -1,-0.3 -0.384 45.5-123.9 -72.4 149.2 -9.9 3.2 -24.4 62 162 A G E +j 30 0B 22 -33,-0.2 -6,-0.5 -3,-0.1 2,-0.3 -0.609 31.0 175.2 -93.4 155.6 -8.1 5.4 -21.8 63 163 A F + 0 0 12 -33,-1.9 -31,-0.4 -2,-0.2 -30,-0.3 -0.981 28.0 177.2-152.6 164.1 -9.6 6.6 -18.5 64 164 A S + 0 0 11 -11,-0.6 2,-0.5 -2,-0.3 -10,-0.1 0.416 65.1 84.9-141.0 -21.7 -8.8 8.5 -15.3 65 165 A E E +B 53 0A 22 -12,-0.8 -12,-2.2 18,-0.1 2,-0.4 -0.800 49.3 165.1 -98.0 125.6 -12.1 8.6 -13.5 66 166 A V E -BC 52 84A 0 18,-1.1 18,-2.7 -2,-0.5 2,-0.5 -1.000 23.6-152.2-140.5 136.4 -13.2 5.7 -11.3 67 167 A I E -BC 51 83A 14 -16,-2.7 -16,-2.0 -2,-0.4 2,-0.5 -0.923 12.8-154.0-109.7 127.9 -16.0 5.3 -8.7 68 168 A F E BC 50 82A 0 14,-3.1 14,-1.8 -2,-0.5 -18,-0.2 -0.926 360.0 360.0-105.8 121.7 -15.4 2.7 -5.9 69 169 A R 0 0 136 -20,-2.6 -20,-2.3 -2,-0.5 12,-0.2 -0.965 360.0 360.0-121.6 360.0 -18.5 1.2 -4.2 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 0.000 360.0 360.0 360.0 132.3 -11.2 22.8 12.3 72 202 B P - 0 0 68 0, 0.0 52,-1.6 0, 0.0 2,-0.1 -0.412 360.0 -99.5 -75.0 149.1 -14.8 21.9 12.9 73 203 B D E +M 123 0C 93 50,-0.2 50,-0.2 1,-0.2 3,-0.1 -0.412 36.9 178.0 -64.5 135.4 -16.4 18.5 12.2 74 204 B b E - 0 0 23 48,-3.0 2,-0.3 1,-0.4 49,-0.2 0.802 63.0 -6.0-103.7 -58.7 -18.3 18.4 8.9 75 205 B V E -M 122 0C 12 47,-1.2 47,-2.4 20,-0.1 -1,-0.4 -0.967 52.7-164.7-141.1 153.6 -19.4 14.8 8.7 76 206 B T E +M 121 0C 75 -2,-0.3 2,-0.3 45,-0.2 45,-0.2 -0.996 43.6 77.6-137.5 135.5 -19.0 11.5 10.5 77 207 B G E S-M 120 0C 20 43,-2.3 43,-3.1 -2,-0.4 2,-0.2 -0.967 76.3 -45.1 157.7-170.9 -19.9 8.1 9.2 78 208 B K - 0 0 111 -2,-0.3 2,-0.6 41,-0.2 17,-0.6 -0.627 61.7 -99.1 -92.2 150.8 -18.9 5.3 7.0 79 209 B V E - D 0 94A 15 39,-0.5 15,-0.2 -2,-0.2 3,-0.1 -0.632 32.2-171.7 -72.1 113.9 -17.5 5.9 3.4 80 210 B E E - 0 0 107 13,-2.7 2,-0.3 -2,-0.6 -1,-0.2 0.921 66.9 -26.9 -71.3 -46.7 -20.4 5.3 1.0 81 211 B Y E - D 0 93A 48 12,-0.7 12,-2.2 -12,-0.2 -1,-0.3 -0.980 54.7-141.3-164.0 160.4 -18.1 5.5 -2.0 82 212 B T E -CD 68 92A 0 -14,-1.8 -14,-3.1 -2,-0.3 2,-0.3 -0.873 12.4-160.5-125.7 159.7 -14.9 7.1 -3.3 83 213 B K E -CD 67 91A 26 8,-2.1 8,-3.1 -2,-0.3 2,-0.5 -0.978 13.7-143.9-147.3 128.7 -14.1 8.6 -6.7 84 214 B Y E -CD 66 90A 1 -18,-2.7 -18,-1.1 -2,-0.3 2,-0.2 -0.822 30.4-147.7 -90.2 128.5 -10.8 9.3 -8.4 85 215 B N > - 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0 0 48 30,-0.3 3,-1.4 1,-0.2 4,-0.4 -0.774 53.2-163.2 -90.2 104.3 -3.8 15.2 -0.7 104 234 B A T > S+ 0 0 56 -2,-0.9 3,-1.4 1,-0.3 4,-0.5 0.822 85.0 64.0 -54.3 -37.9 -2.5 12.2 -2.6 105 235 B N T 3> S+ 0 0 75 1,-0.3 4,-0.8 2,-0.1 -1,-0.3 0.757 95.1 61.7 -60.5 -26.5 -1.5 10.4 0.6 106 236 B L H <> S+ 0 0 0 -3,-1.4 4,-2.7 1,-0.2 -1,-0.3 0.665 84.4 79.1 -75.4 -18.3 -5.1 10.2 1.7 107 237 B Q H <> S+ 0 0 8 -3,-1.4 4,-2.0 -4,-0.4 5,-0.2 0.952 99.1 35.7 -56.6 -57.3 -6.2 8.1 -1.4 108 238 B S H > S+ 0 0 50 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.859 117.8 54.7 -66.6 -33.1 -5.0 4.7 -0.2 109 239 B L H X S+ 0 0 4 -4,-0.8 4,-1.9 2,-0.2 -2,-0.2 0.921 110.0 45.4 -65.5 -44.9 -5.9 5.5 3.4 110 240 B L H X S+ 0 0 1 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.872 112.2 50.4 -67.8 -39.3 -9.5 6.4 2.5 111 241 B L H X S+ 0 0 4 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.889 109.9 51.8 -66.3 -37.8 -10.0 3.4 0.3 112 242 B S H X S+ 0 0 48 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.897 110.0 48.8 -63.9 -40.1 -8.7 1.2 3.1 113 243 B A H X>S+ 0 0 0 -4,-1.9 5,-2.2 2,-0.2 4,-0.6 0.874 111.4 50.8 -65.8 -38.8 -11.2 2.8 5.5 114 244 B Q H ><5S+ 0 0 18 -4,-2.1 3,-0.8 3,-0.2 -2,-0.2 0.948 111.9 46.0 -63.2 -50.5 -14.0 2.2 3.0 115 245 B I H 3<5S+ 0 0 64 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.878 116.8 43.1 -60.8 -42.8 -13.1 -1.5 2.5 116 246 B T H 3<5S- 0 0 68 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.448 109.8-119.5 -86.9 -0.5 -12.8 -2.2 6.3 117 247 B G T <<5 + 0 0 32 -3,-0.8 -3,-0.2 -4,-0.6 -4,-0.1 0.815 49.2 172.0 68.3 31.8 -15.9 -0.2 7.2 118 248 B M < - 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