==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-DEC-03 1RQ5 . COMPND 2 MOLECULE: CELLOBIOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR F.D.SCHUBOT,I.A.KATAEVA,J.CHANG,A.K.SHAH,L.G.LJUNGDAHL, . 602 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20953.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 379 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 30 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 176 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.8 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 1 0 2 0 0 0 0 1 1 1 2 0 2 0 1 1 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 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 . 7 4 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 1 208 A I 0 0 215 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 145.6 54.2 -10.6 -92.1 2 209 A L - 0 0 65 1,-0.1 517,-0.0 516,-0.0 516,-0.0 -0.749 360.0-140.1 -91.0 124.2 52.1 -13.1 -90.1 3 210 A P - 0 0 77 0, 0.0 -1,-0.1 0, 0.0 85,-0.1 0.694 34.6-117.6 -47.1 -40.7 48.4 -13.5 -90.9 4 211 A Q - 0 0 77 505,-0.1 4,-0.1 3,-0.0 505,-0.1 0.827 27.9-116.4 88.3 92.5 46.8 -13.9 -87.4 5 212 A P - 0 0 2 0, 0.0 84,-0.2 0, 0.0 86,-0.1 -0.228 6.9-134.9 -58.5 142.6 45.1 -17.3 -86.9 6 213 A D S S+ 0 0 14 82,-3.1 19,-1.8 1,-0.2 2,-0.8 0.778 99.2 66.0 -69.3 -25.4 41.3 -17.3 -86.3 7 214 A V E S-A 24 0A 0 83,-3.9 2,-0.5 81,-0.3 85,-0.5 -0.870 80.1-156.6-101.9 105.4 42.1 -19.8 -83.6 8 215 A R E +A 23 0A 12 15,-3.1 15,-1.9 -2,-0.8 2,-0.2 -0.709 25.1 158.3 -85.3 125.7 44.1 -18.1 -80.8 9 216 A V - 0 0 0 -2,-0.5 2,-0.6 13,-0.2 497,-0.2 -0.767 55.0 -73.2-135.7 177.9 46.2 -20.5 -78.8 10 217 A N - 0 0 0 -2,-0.2 494,-0.2 494,-0.2 85,-0.2 -0.716 47.9-143.8 -75.1 118.7 49.2 -20.4 -76.5 11 218 A Q S S+ 0 0 1 492,-2.4 506,-0.2 -2,-0.6 -1,-0.2 0.656 92.8 38.3 -63.7 -31.5 51.9 -20.0 -79.2 12 219 A V S S- 0 0 16 491,-0.2 83,-1.9 1,-0.2 2,-0.3 0.686 114.4-102.8 -83.0 -59.1 54.4 -22.2 -77.5 13 220 A G E -d 95 0B 1 81,-0.2 2,-0.3 490,-0.1 83,-0.3 -0.952 25.5 -76.4 163.2-172.0 52.2 -25.0 -76.0 14 221 A Y E -d 96 0B 14 81,-3.9 83,-1.1 -2,-0.3 6,-0.1 -0.924 34.3-112.8-128.9 149.1 50.4 -26.7 -73.2 15 222 A L - 0 0 16 -2,-0.3 83,-0.2 81,-0.2 81,-0.0 -0.685 43.0-115.0 -74.7 135.4 51.3 -28.8 -70.3 16 223 A P S S+ 0 0 27 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.726 99.4 52.6 -39.2 -40.0 49.7 -32.3 -71.1 17 224 A E S S+ 0 0 144 2,-0.0 2,-0.2 54,-0.0 -2,-0.1 -0.932 86.9 50.9-117.2 122.2 47.4 -32.0 -68.1 18 225 A G S S- 0 0 15 -2,-0.5 475,-0.0 50,-0.5 471,-0.0 -0.770 87.5 -37.7 144.7 169.6 45.0 -29.1 -67.3 19 226 A K - 0 0 72 -2,-0.2 2,-0.3 1,-0.0 -2,-0.0 -0.326 51.2-177.0 -59.8 137.9 42.4 -26.8 -68.6 20 227 A K + 0 0 2 -6,-0.1 47,-3.1 2,-0.0 2,-0.5 -0.846 9.7 163.7-144.0 102.8 42.9 -25.8 -72.2 21 228 A V E - B 0 66A 2 -2,-0.3 45,-0.2 45,-0.2 2,-0.1 -0.945 15.1-165.7-126.4 111.8 40.6 -23.3 -73.9 22 229 A A E - B 0 65A 0 43,-1.8 43,-1.8 -2,-0.5 2,-0.4 -0.283 19.0-128.9 -80.6 173.6 41.5 -21.5 -77.1 23 230 A T E -AB 8 64A 0 -15,-1.9 -15,-3.1 41,-0.2 2,-0.3 -0.996 20.2-157.7-129.3 126.3 39.6 -18.5 -78.4 24 231 A V E -AB 7 63A 0 39,-2.6 39,-1.1 -2,-0.4 2,-1.0 -0.735 19.7-127.2-104.4 154.6 38.3 -18.3 -81.9 25 232 A V E + B 0 62A 42 -19,-1.8 2,-0.3 -2,-0.3 37,-0.2 -0.836 51.3 147.3 -97.0 97.7 37.3 -15.3 -84.0 26 233 A C + 0 0 1 35,-1.9 27,-0.2 -2,-1.0 3,-0.1 -0.699 31.2 172.8-146.0 95.4 33.8 -16.2 -85.1 27 234 A N + 0 0 108 -2,-0.3 2,-3.0 1,-0.3 -1,-0.1 0.737 68.6 98.0 -60.5 -24.4 31.0 -13.8 -85.7 28 235 A S S S- 0 0 49 33,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.020 70.2-163.4 -60.3 35.1 29.3 -16.9 -87.0 29 236 A T + 0 0 74 -2,-3.0 -2,-0.1 -3,-0.1 -1,-0.1 0.093 54.4 86.4 -31.6 99.3 27.5 -17.3 -83.6 30 237 A Q S S- 0 0 143 -4,-0.1 19,-0.1 2,-0.0 20,-0.1 -0.414 99.6 -78.6 161.4 118.5 26.3 -20.9 -83.8 31 238 A P - 0 0 65 0, 0.0 2,-0.3 0, 0.0 19,-0.1 -0.047 54.4-164.0 -35.9 109.7 28.6 -23.8 -82.7 32 239 A V - 0 0 18 1,-0.1 17,-2.0 -6,-0.0 2,-0.1 -0.776 23.5 -99.5-102.1 149.6 31.0 -24.3 -85.7 33 240 A K E -F 48 0C 57 -2,-0.3 50,-0.4 15,-0.2 51,-0.3 -0.402 39.7-179.5 -72.5 138.0 33.1 -27.5 -86.1 34 241 A W E -F 47 0C 13 13,-2.7 13,-1.6 47,-0.2 2,-0.2 -0.782 9.0-162.7-126.6 172.7 36.8 -27.6 -85.1 35 242 A Q - 0 0 17 45,-1.4 2,-0.5 -2,-0.3 11,-0.3 -0.747 16.4-138.5-166.3 114.0 39.5 -30.3 -85.2 36 243 A L - 0 0 0 9,-0.3 8,-1.0 -2,-0.2 9,-0.8 -0.588 30.2-168.3 -72.1 120.0 42.8 -30.7 -83.5 37 244 A K B -GH 43 78D 24 41,-1.4 41,-2.4 -2,-0.5 6,-0.2 -0.887 15.8-131.5-115.4 146.0 45.4 -32.0 -86.1 38 245 A N > - 0 0 41 4,-1.8 3,-1.3 -2,-0.4 38,-0.1 -0.276 45.6 -86.4 -80.9 176.9 48.9 -33.4 -85.5 39 246 A A T 3 S+ 0 0 67 36,-0.6 37,-0.1 1,-0.3 -1,-0.1 0.806 127.0 58.2 -54.9 -33.9 51.8 -32.1 -87.6 40 247 A A T 3 S- 0 0 88 2,-0.1 -1,-0.3 1,-0.1 36,-0.0 0.727 116.0-109.4 -71.4 -24.4 51.0 -34.7 -90.3 41 248 A G S < S+ 0 0 25 -3,-1.3 -2,-0.1 1,-0.4 -1,-0.1 0.074 71.2 136.0 118.4 -25.0 47.5 -33.5 -90.9 42 249 A V - 0 0 95 1,-0.1 -4,-1.8 -5,-0.1 2,-1.3 -0.296 62.6-115.5 -60.1 136.7 45.5 -36.4 -89.4 43 250 A V B +G 37 0D 57 -6,-0.2 -6,-0.2 1,-0.2 -1,-0.1 -0.623 37.3 174.4 -78.2 95.2 42.5 -35.3 -87.3 44 251 A V + 0 0 55 -2,-1.3 2,-0.3 -8,-1.0 -1,-0.2 0.323 68.6 0.9 -83.9 5.9 43.6 -36.6 -83.8 45 252 A L + 0 0 56 -9,-0.8 2,-0.3 25,-0.0 -9,-0.3 -0.924 65.4 175.5 179.8 160.2 40.5 -34.9 -82.2 46 253 A E + 0 0 115 -11,-0.3 2,-0.3 -2,-0.3 -11,-0.2 -0.986 12.3 133.5-167.1 172.8 37.4 -32.8 -83.0 47 254 A G E -F 34 0C 21 -13,-1.6 -13,-2.7 -2,-0.3 2,-0.3 -0.967 47.4 -66.6 168.9-157.1 34.2 -31.2 -81.8 48 255 A Y E -F 33 0C 143 -2,-0.3 -15,-0.2 -15,-0.3 18,-0.2 -0.845 41.3-106.8-125.5 162.9 32.3 -27.9 -81.9 49 256 A T - 0 0 5 -17,-2.0 16,-0.2 -2,-0.3 -1,-0.0 -0.351 22.1-124.2 -85.1 165.5 32.8 -24.3 -80.6 50 257 A E E -C 64 0A 92 14,-2.4 14,-2.1 -19,-0.1 2,-0.3 -0.904 23.1-136.2-114.6 105.1 31.1 -22.4 -77.8 51 258 A P E +C 63 0A 48 0, 0.0 12,-0.2 0, 0.0 -24,-0.1 -0.397 34.4 161.6 -62.2 118.8 29.5 -19.1 -78.8 52 259 A K E - 0 0 99 10,-2.6 11,-0.2 -2,-0.3 2,-0.1 0.577 35.4-150.0-111.4 -19.5 30.2 -16.4 -76.3 53 260 A G E +C 62 0A 18 9,-1.4 9,-2.2 -27,-0.2 2,-0.4 -0.444 51.0 7.5 87.8-158.3 29.4 -13.4 -78.5 54 261 A L E -C 61 0A 100 7,-0.2 2,-0.7 -2,-0.1 7,-0.2 -0.507 66.4-146.4 -68.2 116.9 30.7 -9.9 -78.6 55 262 A D E >>> -C 60 0A 12 5,-2.7 4,-1.9 -2,-0.4 5,-0.7 -0.785 5.5-145.6 -89.8 115.3 33.7 -9.6 -76.2 56 263 A K T 345S+ 0 0 144 -2,-0.7 -1,-0.1 1,-0.2 392,-0.1 0.794 91.4 46.8 -47.5 -43.7 33.7 -6.1 -74.7 57 264 A D T 345S+ 0 0 4 1,-0.2 512,-1.6 510,-0.1 513,-0.3 0.765 124.5 27.9 -78.8 -25.3 37.5 -5.6 -74.5 58 265 A S T <45S- 0 0 0 -3,-0.7 -2,-0.2 2,-0.2 -1,-0.2 0.472 91.8-131.7-114.3 -3.7 38.5 -6.8 -77.9 59 266 A Q T <5 + 0 0 93 -4,-1.9 2,-0.4 1,-0.2 -3,-0.1 0.937 63.4 132.7 48.4 52.0 35.4 -6.0 -80.0 60 267 A D E < - C 0 55A 26 -5,-0.7 -5,-2.7 -7,-0.1 2,-0.7 -0.985 62.1-127.3-131.8 142.7 35.5 -9.5 -81.5 61 268 A Y E + C 0 54A 120 -2,-0.4 -35,-1.9 -7,-0.2 2,-0.3 -0.823 48.1 179.0 -87.0 120.2 32.7 -12.1 -81.9 62 269 A V E -BC 25 53A 0 -9,-2.2 -10,-2.6 -2,-0.7 -9,-1.4 -0.887 31.4-163.4-132.7 160.5 34.2 -15.2 -80.2 63 270 A H E -BC 24 51A 0 -39,-1.1 -39,-2.6 -2,-0.3 2,-0.3 -0.914 26.6-123.5-129.2 156.3 33.7 -18.8 -79.2 64 271 A W E -BC 23 50A 16 -14,-2.1 -14,-2.4 -2,-0.3 2,-0.4 -0.747 13.9-156.2 -98.0 150.3 35.7 -20.8 -76.7 65 272 A L E -B 22 0A 0 -43,-1.8 -43,-1.8 -2,-0.3 2,-0.5 -0.766 12.4-164.4-129.4 85.6 37.2 -24.1 -77.9 66 273 A D E +B 21 0A 63 -2,-0.4 -45,-0.2 -45,-0.2 -18,-0.1 -0.594 24.9 157.2 -77.0 120.9 37.7 -26.3 -74.9 67 274 A F + 0 0 4 -47,-3.1 3,-0.5 -2,-0.5 -46,-0.1 -0.140 25.6 130.0-133.8 36.6 40.0 -29.1 -75.5 68 275 A S + 0 0 20 1,-0.2 -50,-0.5 -48,-0.2 -1,-0.1 0.803 66.0 65.5 -60.3 -34.4 41.1 -29.8 -71.8 69 276 A D S S+ 0 0 162 -49,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.900 84.5 85.6 -56.9 -44.5 40.3 -33.6 -72.2 70 277 A F + 0 0 23 -3,-0.5 -3,-0.1 -50,-0.1 -25,-0.0 -0.320 43.6 157.5 -62.1 138.8 43.1 -34.0 -74.8 71 278 A A + 0 0 36 -54,-0.1 2,-0.7 2,-0.1 -1,-0.1 0.003 17.5 137.1-155.7 38.8 46.6 -34.7 -73.3 72 279 A T - 0 0 84 1,-0.0 24,-0.1 25,-0.0 -2,-0.0 -0.832 50.6-125.3-101.7 115.4 48.7 -36.5 -75.9 73 280 A E + 0 0 106 -2,-0.7 2,-0.3 22,-0.1 24,-0.2 -0.090 51.2 119.1 -52.9 146.2 52.3 -35.2 -76.2 74 281 A G E -E 96 0B 21 22,-1.1 22,-1.6 3,-0.0 2,-0.4 -0.908 54.3-100.1 166.2 167.3 53.6 -34.1 -79.6 75 282 A I E S+E 95 0B 114 -2,-0.3 -36,-0.6 20,-0.2 20,-0.2 -0.932 91.2 21.7-115.2 131.8 55.1 -31.3 -81.7 76 283 A G E + 0 0 15 18,-0.6 19,-0.2 -2,-0.4 -1,-0.2 0.628 65.9 169.1 95.8 13.4 53.1 -29.2 -84.2 77 284 A Y E +E 94 0B 18 17,-1.8 17,-2.3 -3,-0.2 2,-0.4 -0.400 8.7 174.7 -61.0 128.8 49.5 -29.5 -83.0 78 285 A Y B -H 37 0D 60 -41,-2.4 -41,-1.4 15,-0.2 14,-0.1 -0.971 22.3-136.2-144.3 125.1 47.3 -27.0 -84.9 79 286 A F - 0 0 0 -2,-0.4 12,-1.0 13,-0.3 2,-0.3 -0.120 22.8-173.8 -69.8 171.6 43.6 -26.5 -84.8 80 287 A E B -I 90 0E 47 10,-0.2 -45,-1.4 -45,-0.1 10,-0.2 -0.977 25.1-142.5-162.0 162.0 41.4 -26.0 -87.8 81 288 A L > - 0 0 1 8,-1.2 3,-0.6 -2,-0.3 5,-0.3 -0.725 14.1-175.5-135.8 83.9 37.8 -25.2 -88.8 82 289 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -48,-0.1 0.727 84.5 51.2 -48.6 -34.1 36.7 -27.1 -92.0 83 290 A T T 3 S+ 0 0 96 -50,-0.4 2,-0.1 2,-0.0 -49,-0.1 0.881 90.5 94.3 -76.1 -38.3 33.3 -25.4 -92.3 84 291 A V < - 0 0 14 -3,-0.6 5,-0.1 -51,-0.3 -3,-0.1 -0.336 64.7-150.3 -66.1 129.7 34.7 -21.9 -92.0 85 292 A N + 0 0 156 -2,-0.1 -1,-0.1 3,-0.1 -2,-0.0 -0.041 55.6 124.4 -86.5 29.3 35.4 -20.0 -95.2 86 293 A S > - 0 0 38 -5,-0.3 3,-1.1 1,-0.1 -5,-0.1 -0.695 63.3-140.0 -94.6 145.0 38.2 -17.9 -93.7 87 294 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.595 109.2 46.1 -75.9 -7.3 41.7 -17.8 -95.1 88 295 A T T 3 S+ 0 0 26 -85,-0.1 -82,-3.1 -83,-0.1 2,-2.2 -0.160 70.7 143.0-124.8 35.4 42.9 -17.9 -91.5 89 296 A N < + 0 0 33 -3,-1.1 -8,-1.2 -84,-0.2 2,-0.3 -0.479 58.0 53.7 -77.9 71.4 40.6 -20.7 -90.2 90 297 A Y B S-I 80 0E 69 -2,-2.2 -83,-3.9 -10,-0.2 2,-0.3 -0.948 76.2-102.2-174.1-169.4 43.3 -22.2 -87.9 91 298 A S - 0 0 3 -12,-1.0 -83,-0.1 -2,-0.3 3,-0.1 -0.932 42.2 -93.1-134.9 158.0 45.8 -21.7 -85.1 92 299 A H - 0 0 10 -85,-0.5 -13,-0.3 -2,-0.3 2,-0.1 -0.334 58.5 -86.6 -66.5 155.5 49.6 -21.4 -85.0 93 300 A P + 0 0 70 0, 0.0 2,-0.3 0, 0.0 -15,-0.2 -0.374 60.8 173.2 -63.7 140.7 51.4 -24.8 -84.5 94 301 A F E - E 0 77B 3 -17,-2.3 -17,-1.8 -3,-0.1 -18,-0.6 -0.901 21.6-118.8-144.9 175.1 51.9 -25.6 -80.8 95 302 A D E -dE 13 75B 24 -83,-1.9 -81,-3.9 -2,-0.3 2,-0.4 -0.839 6.7-159.9-123.4 160.5 53.0 -28.2 -78.4 96 303 A I E +dE 14 74B 0 -22,-1.6 -22,-1.1 -2,-0.3 2,-0.3 -0.877 48.8 121.0-134.2 92.0 51.8 -30.4 -75.6 97 304 A R - 0 0 58 -83,-1.1 3,-0.3 -2,-0.4 -2,-0.1 -0.906 67.6-109.1-146.4 172.8 54.8 -31.5 -73.6 98 305 A K S S+ 0 0 124 -2,-0.3 2,-1.0 1,-0.2 3,-0.4 0.834 104.0 62.4 -78.6 -34.6 56.2 -31.3 -70.0 99 306 A D + 0 0 91 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