==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-JAN-09 3FW2 . COMPND 2 MOLECULE: THIOL-DISULFIDE OXIDOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR J.OSIPIUK,H.LI,G.COBB,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCT . 592 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29343.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 384 64.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 11.8 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 . 8 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 31 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 4 0 0 0 0 4 0 1 0 3 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 0 0 0 4 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 . 7 4 4 0 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 1 3 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 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 1 213 A A > 0 0 92 0, 0.0 3,-1.2 0, 0.0 6,-0.1 0.000 360.0 360.0 360.0 -22.4 11.5 72.5 36.6 2 214 A K T 3 + 0 0 166 1,-0.3 107,-0.0 107,-0.1 108,-0.0 0.655 360.0 44.4 -75.4 -15.6 9.3 73.2 33.6 3 215 A S T 3 S+ 0 0 3 6,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.020 83.3 127.6-117.4 30.1 12.2 74.3 31.4 4 216 A E S X S- 0 0 101 -3,-1.2 3,-2.2 1,-0.1 123,-0.3 -0.503 74.3 -79.2 -79.8 153.7 14.7 71.5 32.3 5 217 A I T 3 S+ 0 0 106 1,-0.3 123,-0.2 -2,-0.2 -1,-0.1 -0.182 118.7 24.5 -51.2 135.3 16.4 69.5 29.6 6 218 A G T 3 S+ 0 0 49 121,-3.5 -1,-0.3 1,-0.3 2,-0.1 0.230 97.2 111.4 91.1 -13.8 14.0 66.8 28.2 7 219 A K S < S- 0 0 76 -3,-2.2 120,-2.7 120,-0.1 -1,-0.3 -0.468 79.7 -97.6 -82.4 161.0 10.8 68.6 29.2 8 220 A Y B -A 126 0A 147 118,-0.2 118,-0.2 -2,-0.1 117,-0.1 -0.677 49.5 -98.8 -77.4 137.6 8.5 70.0 26.6 9 221 A A - 0 0 17 116,-3.1 -6,-0.1 -2,-0.3 -1,-0.1 -0.271 39.5-108.8 -53.8 132.1 9.0 73.8 26.1 10 222 A P - 0 0 16 0, 0.0 -1,-0.1 0, 0.0 100,-0.0 -0.285 45.7 -94.6 -55.7 146.5 6.6 76.1 28.0 11 223 A F + 0 0 158 -3,-0.1 2,-0.3 12,-0.1 98,-0.1 -0.337 47.7 175.5 -64.4 142.8 4.2 77.8 25.7 12 224 A F - 0 0 11 -3,-0.1 12,-0.4 2,-0.0 2,-0.3 -0.978 17.7-178.7-141.8 156.1 4.9 81.2 24.4 13 225 A S + 0 0 44 -2,-0.3 10,-0.2 10,-0.1 8,-0.1 -0.850 21.2 168.8-151.3 111.0 3.2 83.6 22.0 14 226 A L E -B 22 0B 7 8,-2.2 8,-2.8 -2,-0.3 2,-0.2 -0.961 32.2-110.6-136.5 140.6 4.9 86.9 21.5 15 227 A P E -B 21 0B 23 0, 0.0 82,-2.3 0, 0.0 6,-0.2 -0.488 23.4-146.9 -81.4 136.5 4.6 89.8 19.0 16 228 A N B > -C 96 0C 9 4,-2.1 3,-2.1 80,-0.2 80,-0.2 -0.087 47.5 -77.2 -79.2-172.7 7.2 90.5 16.4 17 229 A A T 3 S+ 0 0 43 78,-0.5 79,-0.1 1,-0.3 66,-0.0 0.833 136.6 48.7 -66.2 -26.6 8.0 94.1 15.2 18 230 A K T 3 S- 0 0 180 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.363 121.1-109.8 -87.8 2.7 4.8 94.2 13.1 19 231 A G < + 0 0 48 -3,-2.1 2,-0.4 1,-0.3 -2,-0.1 0.520 68.8 145.4 81.3 8.9 2.8 92.9 16.1 20 232 A E - 0 0 101 1,-0.1 -4,-2.1 -5,-0.0 2,-0.4 -0.639 53.7-117.6 -77.2 132.9 2.1 89.4 14.7 21 233 A K E -B 15 0B 133 -2,-0.4 2,-0.4 -6,-0.2 -1,-0.1 -0.575 31.6-162.1 -75.0 129.1 2.1 86.8 17.4 22 234 A I E +B 14 0B 12 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.3 -0.919 12.8 173.5-115.8 139.0 4.8 84.2 17.0 23 235 A T > - 0 0 33 -2,-0.4 3,-1.8 -10,-0.2 6,-0.2 -0.782 52.1 -94.4-130.6 172.4 5.0 80.7 18.6 24 236 A R T 3 S+ 0 0 80 -12,-0.4 8,-0.3 1,-0.3 101,-0.1 0.695 126.8 53.7 -64.1 -17.1 7.4 77.8 18.1 25 237 A S T 3 S+ 0 0 68 5,-0.1 -1,-0.3 6,-0.1 5,-0.1 0.290 78.1 124.9-101.5 9.1 4.8 76.4 15.6 26 238 A S S X> S- 0 0 24 -3,-1.8 4,-2.0 1,-0.1 3,-1.9 -0.227 81.3 -97.8 -59.3 158.7 4.6 79.6 13.4 27 239 A D T 34 S+ 0 0 126 1,-0.3 -1,-0.1 2,-0.2 -3,-0.0 0.802 122.2 58.9 -54.8 -35.1 5.3 78.9 9.8 28 240 A A T 34 S+ 0 0 58 1,-0.2 -1,-0.3 42,-0.0 42,-0.1 0.764 120.8 26.8 -63.7 -24.8 8.9 79.9 9.9 29 241 A F T X4 S+ 0 0 9 -3,-1.9 3,-2.2 -6,-0.2 -2,-0.2 0.540 82.8 124.1-119.3 -13.6 9.6 77.3 12.6 30 242 A K T 3< S+ 0 0 104 -4,-2.0 -5,-0.1 1,-0.3 3,-0.1 -0.250 87.0 8.4 -60.8 136.6 7.1 74.5 12.2 31 243 A Q T 3 S+ 0 0 151 92,-0.4 2,-0.3 1,-0.2 -1,-0.3 0.558 112.5 103.3 68.0 12.3 8.8 71.1 11.7 32 244 A K S < S- 0 0 56 -3,-2.2 -1,-0.2 -8,-0.3 36,-0.2 -0.881 77.4-112.4-116.1 153.1 12.2 72.6 12.5 33 245 A S E -d 68 0C 15 34,-2.2 36,-2.1 -2,-0.3 2,-0.4 -0.422 40.6-139.2 -68.5 156.6 14.3 72.6 15.6 34 246 A L E -dE 69 121C 3 87,-2.4 87,-2.7 34,-0.2 2,-0.6 -0.978 16.9-158.6-138.2 123.6 14.5 76.0 17.2 35 247 A L E -dE 70 120C 1 34,-2.7 36,-2.4 -2,-0.4 2,-0.5 -0.906 18.7-166.7 -98.7 117.2 17.3 78.0 18.7 36 248 A I E -dE 71 119C 0 83,-3.0 83,-2.2 -2,-0.6 2,-0.4 -0.919 1.4-166.4-110.7 119.0 15.8 80.7 21.0 37 249 A N E -dE 72 118C 4 34,-2.3 36,-3.4 -2,-0.5 2,-0.4 -0.938 5.7-153.1-109.1 138.7 18.1 83.5 22.2 38 250 A F E +dE 73 117C 1 79,-3.1 79,-1.5 -2,-0.4 2,-0.3 -0.889 32.0 132.9-112.0 137.7 17.2 85.9 25.0 39 251 A W E -d 74 0C 1 34,-1.8 36,-2.8 -2,-0.4 2,-0.3 -0.918 34.2-141.4-161.6 178.0 18.6 89.4 25.3 40 252 A A > - 0 0 1 3,-0.3 3,-1.9 -2,-0.3 8,-0.0 -0.950 22.2-130.6-156.8 148.1 17.8 93.1 25.8 41 253 A S T 3 S+ 0 0 22 -2,-0.3 3,-0.5 1,-0.3 -1,-0.1 0.782 109.2 64.2 -66.0 -26.9 18.9 96.4 24.4 42 254 A W T 3 S+ 0 0 23 1,-0.2 -1,-0.3 152,-0.1 152,-0.1 0.437 101.2 54.7 -75.4 0.9 19.4 97.7 28.0 43 255 A N < + 0 0 0 -3,-1.9 2,-1.7 2,-0.1 -3,-0.3 -0.521 59.9 156.6-129.5 69.1 22.1 95.0 28.4 44 256 A D + 0 0 52 -3,-0.5 2,-0.1 4,-0.1 -3,-0.1 -0.525 31.5 155.5 -91.9 68.6 24.5 95.7 25.5 45 257 A S > - 0 0 0 -2,-1.7 4,-2.6 1,-0.1 5,-0.2 -0.316 62.1-101.0 -91.4 171.4 27.3 94.0 27.5 46 258 A I H > S+ 0 0 132 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.919 125.0 51.2 -57.6 -41.8 30.5 92.3 26.3 47 259 A S H > S+ 0 0 55 144,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.915 109.8 48.9 -65.2 -41.3 28.8 88.9 26.8 48 260 A Q H > S+ 0 0 3 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.923 110.2 51.0 -64.3 -41.1 25.8 90.0 24.7 49 261 A K H X S+ 0 0 101 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.905 110.7 49.5 -60.0 -41.1 28.1 91.3 22.0 50 262 A Q H X S+ 0 0 103 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.934 111.0 48.9 -63.0 -48.2 29.9 87.9 22.0 51 263 A S H X S+ 0 0 26 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.940 110.7 51.2 -55.6 -45.0 26.6 86.0 21.8 52 264 A N H X S+ 0 0 1 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.898 107.1 53.1 -60.8 -42.6 25.5 88.2 18.9 53 265 A S H X S+ 0 0 57 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.928 113.4 44.0 -58.1 -44.7 28.7 87.6 17.0 54 266 A E H X S+ 0 0 37 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.911 114.2 48.3 -66.4 -41.9 28.1 83.8 17.4 55 267 A L H X S+ 0 0 5 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.880 106.7 56.6 -70.1 -37.6 24.4 84.0 16.5 56 268 A R H X S+ 0 0 42 -4,-2.9 4,-2.1 -5,-0.2 -1,-0.2 0.880 108.0 50.1 -61.2 -35.7 25.1 86.2 13.4 57 269 A E H X S+ 0 0 130 -4,-1.4 4,-1.8 -5,-0.2 -2,-0.2 0.894 110.7 48.0 -68.9 -40.9 27.5 83.4 12.2 58 270 A I H X S+ 0 0 8 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.927 113.2 47.8 -61.5 -44.7 24.9 80.7 12.7 59 271 A Y H X S+ 0 0 55 -4,-2.7 4,-1.4 1,-0.2 -2,-0.2 0.914 109.1 53.9 -65.3 -41.8 22.2 82.7 10.9 60 272 A K H < S+ 0 0 156 -4,-2.1 -1,-0.2 -5,-0.2 3,-0.2 0.905 116.8 38.2 -60.5 -39.0 24.5 83.5 8.0 61 273 A K H < S+ 0 0 135 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.821 128.6 30.0 -79.6 -32.7 25.2 79.7 7.6 62 274 A Y H >< S+ 0 0 25 -4,-2.5 3,-0.9 1,-0.1 6,-0.2 0.177 76.7 114.8-119.5 17.3 21.7 78.4 8.3 63 275 A K T 3< S+ 0 0 119 -4,-1.4 -1,-0.1 1,-0.3 -3,-0.1 0.720 86.9 38.0 -66.2 -21.6 19.2 81.1 7.2 64 276 A K T 3 S+ 0 0 204 -3,-0.2 2,-0.4 -4,-0.1 -1,-0.3 -0.413 90.5 130.9-124.3 57.3 17.7 79.0 4.4 65 277 A N < - 0 0 33 -3,-0.9 3,-0.2 3,-0.4 -3,-0.1 -0.891 53.0-145.7-121.9 140.1 17.7 75.6 6.1 66 278 A K S S+ 0 0 150 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.628 95.3 43.2 -73.9 -16.4 15.0 73.0 6.5 67 279 A Y S S+ 0 0 68 1,-0.2 -34,-2.2 -35,-0.1 2,-0.4 0.581 106.8 47.5-114.3 -15.1 16.0 71.7 9.9 68 280 A I E -d 33 0C 6 -3,-0.2 -3,-0.4 -36,-0.2 2,-0.3 -0.999 52.1-179.0-140.1 133.6 16.8 74.7 12.1 69 281 A G E -d 34 0C 8 -36,-2.1 -34,-2.7 -2,-0.4 2,-0.4 -0.863 14.8-142.3-123.4 163.8 15.2 78.0 12.9 70 282 A X E -d 35 0C 15 -2,-0.3 24,-0.7 -36,-0.2 2,-0.4 -0.984 13.9-178.8-131.2 139.6 16.2 81.0 15.1 71 283 A L E -df 36 94C 0 -36,-2.4 -34,-2.3 -2,-0.4 2,-0.5 -0.981 13.5-152.3-138.6 129.9 14.1 83.3 17.3 72 284 A G E -df 37 95C 0 22,-2.9 24,-2.8 -2,-0.4 2,-0.5 -0.854 9.3-165.5-101.0 129.7 15.3 86.2 19.4 73 285 A I E -df 38 96C 2 -36,-3.4 -34,-1.8 -2,-0.5 2,-0.3 -0.965 9.8-155.3-114.5 115.9 13.2 87.1 22.5 74 286 A S E -d 39 0C 1 22,-2.7 24,-0.4 -2,-0.5 25,-0.3 -0.744 19.6-157.7 -94.3 145.2 13.9 90.5 24.0 75 287 A L + 0 0 0 -36,-2.8 27,-0.2 -2,-0.3 -35,-0.2 0.020 51.4 134.9-101.4 22.8 13.4 91.5 27.6 76 288 A D - 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