==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-MAR-12 4E05 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.C.FIGUEIREDO,D.DE SANCTIS,R.GUTIERREZ-GALLEGO,T.B.CEREIJA, . 312 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13594.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 59.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 78 25.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 21 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 5 4 0 4 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 1 1 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 1 290 L E > 0 0 100 0, 0.0 3,-1.6 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 146.4 40.6 -21.0 6.4 2 291 L A T 3 + 0 0 94 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.678 360.0 48.1 -65.1 -15.9 40.3 -23.7 9.1 3 292 L D T > S+ 0 0 64 145,-0.1 3,-1.2 2,-0.0 -1,-0.3 0.415 84.3 135.7-103.8 -1.6 42.4 -21.5 11.3 4 293 L a T < + 0 0 17 -3,-1.6 144,-0.2 1,-0.2 145,-0.1 0.005 63.9 17.8 -51.5 149.6 40.4 -18.2 10.7 5 294 L G T 3 S+ 0 0 0 142,-2.5 239,-1.8 238,-0.2 2,-0.6 0.475 90.8 112.9 74.2 2.2 39.5 -15.9 13.6 6 295 L L < - 0 0 36 -3,-1.2 -1,-0.1 141,-0.3 237,-0.1 -0.930 60.8-140.5-110.6 114.0 42.1 -17.3 16.1 7 296 L R > > - 0 0 0 -2,-0.6 5,-2.3 1,-0.1 3,-1.5 -0.579 4.9-143.4 -83.8 129.2 44.8 -14.7 16.9 8 297 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.833 102.8 44.2 -53.7 -36.1 48.4 -16.0 17.3 9 298 L L T 3 5S+ 0 0 32 134,-0.4 32,-0.1 31,-0.3 -2,-0.1 0.456 130.2 17.4 -95.1 3.2 49.1 -13.5 20.1 10 299 L F T X>>S+ 0 0 13 -3,-1.5 5,-2.6 30,-0.1 3,-1.7 0.455 127.0 27.5-131.4 -87.7 45.8 -14.1 22.0 11 300 L E G >45S+ 0 0 30 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.887 121.5 53.7 -51.7 -43.2 43.5 -17.1 21.5 12 301 L K G 34> S+ 0 0 47 2,-0.1 3,-1.3 1,-0.1 4,-0.8 0.404 83.9 100.6-134.0 2.0 38.4 -5.2 26.1 20 309 L E H 3> S+ 0 0 15 -3,-0.5 4,-1.8 1,-0.3 3,-0.3 0.780 79.5 67.5 -64.3 -23.4 37.1 -8.4 24.6 21 310 L R H 3> S+ 0 0 142 -4,-0.4 4,-3.0 1,-0.2 -1,-0.3 0.851 91.7 61.3 -58.3 -36.1 35.4 -9.0 27.9 22 311 L E H <> S+ 0 0 37 -3,-1.3 4,-1.6 2,-0.2 -1,-0.2 0.885 103.5 49.5 -60.2 -40.5 33.2 -6.0 27.1 23 312 L L H X S+ 0 0 0 -4,-0.8 4,-1.1 -3,-0.3 142,-0.4 0.959 112.6 45.7 -61.5 -51.7 31.9 -7.8 24.0 24 313 L L H X S+ 0 0 73 -4,-1.8 4,-1.3 1,-0.2 3,-0.5 0.881 109.6 55.7 -62.0 -39.8 31.1 -11.0 25.9 25 314 L E H X S+ 0 0 93 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.875 104.4 53.8 -59.5 -37.8 29.4 -9.0 28.7 26 315 L S H < S+ 0 0 15 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.777 106.5 52.3 -71.0 -24.5 27.1 -7.4 26.1 27 316 L Y H < S+ 0 0 17 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.815 119.2 35.1 -76.2 -29.2 26.1 -10.8 24.9 28 317 L I H < 0 0 124 -4,-1.3 -2,-0.2 -3,-0.2 -3,-0.1 0.931 360.0 360.0 -96.4 -55.3 25.2 -12.0 28.4 29 318 L D < 0 0 157 -4,-2.4 -3,-0.1 -5,-0.1 -4,-0.0 0.431 360.0 360.0-106.7 360.0 23.8 -9.1 30.4 30 !* 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 31 321 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.2 38.0 6.1 14.8 32 322 H V B -A 224 0A 10 192,-3.0 192,-1.3 1,-0.2 143,-0.1 -0.824 360.0 -2.2 -95.2 132.2 36.4 8.6 17.1 33 323 H E S S+ 0 0 126 141,-0.5 -1,-0.2 -2,-0.5 189,-0.2 0.793 101.6 123.5 62.9 32.8 36.7 8.1 20.9 34 324 H G - 0 0 23 -3,-0.4 2,-0.3 154,-0.1 154,-0.2 -0.115 53.1-121.0 -99.4-157.0 38.6 4.8 20.6 35 325 H S E -B 187 0B 76 152,-1.7 152,-2.5 -2,-0.1 2,-0.1 -0.925 36.1 -76.2-141.8 165.8 41.9 3.7 22.0 36 326 H D E -B 186 0B 102 -2,-0.3 150,-0.2 150,-0.2 149,-0.1 -0.406 52.5-118.2 -60.6 137.6 45.2 2.4 20.6 37 327 H A - 0 0 7 148,-3.2 2,-0.2 59,-0.1 -1,-0.1 -0.404 24.9-114.4 -68.8 153.8 45.0 -1.2 19.6 38 328 H E > - 0 0 50 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.566 47.3 -82.4 -78.9 157.0 47.2 -3.8 21.3 39 329 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.419 117.0 5.1 -60.5 129.0 49.9 -5.5 19.2 40 330 H G T 3 S+ 0 0 13 -2,-0.1 -31,-0.3 2,-0.1 -1,-0.3 0.588 91.2 127.8 74.0 10.3 48.3 -8.3 17.2 41 331 H M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -24,-0.1 0.836 85.3 19.6 -66.7 -33.2 44.8 -7.4 18.4 42 332 H S S > S+ 0 0 10 -4,-0.3 3,-2.2 1,-0.1 -1,-0.3 -0.592 70.5 166.8-139.2 67.8 43.4 -7.3 14.9 43 333 H P T 3 S+ 0 0 3 0, 0.0 103,-1.6 0, 0.0 51,-0.1 0.551 75.5 62.7 -73.2 -4.5 45.8 -9.3 12.7 44 334 H W T 3 S+ 0 0 3 101,-0.2 18,-2.3 103,-0.1 2,-0.2 0.426 76.3 119.5 -91.0 -3.0 43.3 -9.4 9.8 45 335 H Q E < -J 61 0C 3 -3,-2.2 49,-0.9 16,-0.2 50,-0.4 -0.455 45.3-168.4 -68.5 128.9 43.4 -5.5 9.6 46 336 H V E -JK 60 93C 0 14,-2.7 14,-1.2 -2,-0.2 2,-0.5 -0.924 14.6-141.9-121.7 143.4 44.5 -4.3 6.2 47 337 H M E -JK 59 92C 0 45,-2.8 45,-2.4 -2,-0.4 2,-0.6 -0.917 9.8-147.3-104.1 128.0 45.6 -0.9 5.0 48 338 H L E -JK 58 91C 0 10,-2.8 9,-2.8 -2,-0.5 10,-1.0 -0.857 24.5-169.5 -93.7 118.3 44.5 0.2 1.5 49 339 H F E -JK 56 90C 1 41,-3.0 41,-2.3 -2,-0.6 2,-0.3 -0.925 18.6-133.4-121.5 130.5 47.3 2.5 0.3 50 340 H R E > -JK 55 89C 71 5,-2.9 5,-0.8 -2,-0.4 39,-0.2 -0.633 9.7-150.1 -80.0 136.0 47.4 4.8 -2.8 51 341 H K T 5S+ 0 0 79 37,-2.6 3,-0.2 -2,-0.3 -1,-0.1 0.968 77.0 46.2 -68.8 -55.9 50.6 4.6 -4.9 52 342 H S T 5S+ 0 0 101 36,-0.4 -1,-0.2 1,-0.4 2,-0.1 -0.922 124.7 17.5-144.6 115.2 50.7 8.1 -6.3 53 343 H P T 5S- 0 0 74 0, 0.0 -1,-0.4 0, 0.0 2,-0.3 0.598 103.8-123.1 -74.7 158.2 50.2 10.3 -4.5 54 344 H Q T 5 + 0 0 63 -3,-0.2 246,-0.5 -2,-0.1 2,-0.3 -0.522 52.5 138.8 -70.1 126.5 50.9 8.2 -1.4 55 345 H E E < -J 50 0C 28 -5,-0.8 -5,-2.9 -2,-0.3 2,-0.5 -0.981 58.2 -99.0-164.3 153.9 48.0 8.2 1.0 56 346 H L E +Jl 49 301C 0 244,-2.3 246,-2.8 -2,-0.3 -7,-0.2 -0.695 39.4 172.7 -73.4 121.8 45.8 6.2 3.3 57 347 H L E - 0 0 5 -9,-2.8 2,-0.3 -2,-0.5 173,-0.2 0.873 51.5 -43.3 -91.7 -56.1 42.6 5.3 1.4 58 348 H b E -J 48 0C 5 -10,-1.0 -10,-2.8 171,-0.1 -1,-0.4 -0.930 52.2 -92.3-163.3 171.1 40.7 2.9 3.5 59 349 H G E +J 47 0C 1 171,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.475 39.3 170.3 -90.2 175.3 40.7 -0.1 5.8 60 350 H A E -J 46 0C 0 -14,-1.2 -14,-2.7 -2,-0.2 2,-0.4 -0.941 22.7-119.2-170.6 179.0 40.1 -3.6 4.7 61 351 H S E -JM 45 69C 0 8,-2.3 8,-3.0 -2,-0.3 2,-0.6 -0.993 13.5-125.4-143.4 145.6 40.3 -7.2 6.0 62 352 H L E + M 0 68C 0 -18,-2.3 86,-2.4 -2,-0.4 6,-0.2 -0.788 29.4 167.0 -90.2 118.7 42.2 -10.4 5.3 63 353 H I S S- 0 0 14 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.526 70.1 -5.6-110.6 -10.3 39.9 -13.3 4.7 64 354 H S S S- 0 0 14 3,-1.2 -1,-0.3 85,-0.1 84,-0.1 -0.928 86.4 -84.1-161.2-176.5 42.4 -15.8 3.2 65 355 H D S S+ 0 0 51 -2,-0.3 74,-2.4 1,-0.2 3,-0.1 0.597 128.7 28.9 -73.1 -6.7 46.0 -15.8 2.1 66 356 H R S S+ 0 0 54 218,-0.3 69,-3.1 72,-0.2 2,-0.4 0.508 109.6 72.3-127.2 -14.0 44.9 -14.4 -1.3 67 357 H W E - N 0 134C 0 67,-0.2 -4,-2.1 217,-0.1 -3,-1.2 -0.912 48.6-171.6-124.1 139.2 41.8 -12.4 -0.7 68 358 H V E -MN 62 133C 0 65,-2.3 65,-2.4 -2,-0.4 2,-0.4 -0.981 13.6-146.6-129.2 133.8 41.0 -9.0 1.0 69 359 H L E +MN 61 132C 0 -8,-3.0 -8,-2.3 -2,-0.4 2,-0.3 -0.812 30.3 149.9-102.2 135.0 37.5 -7.6 1.7 70 360 H T E - N 0 131C 0 61,-2.5 61,-2.4 -2,-0.4 2,-0.4 -0.888 47.6 -76.8-148.0-177.1 36.8 -3.9 1.6 71 361 H A > - 0 0 0 -12,-0.4 3,-1.2 -2,-0.3 4,-0.4 -0.736 31.1-136.9 -88.9 135.3 34.1 -1.3 0.9 72 362 H A G >> S+ 0 0 0 -2,-0.4 4,-2.5 1,-0.2 3,-1.8 0.841 102.4 61.1 -55.1 -37.8 33.2 -0.6 -2.7 73 363 H H G 34 S+ 0 0 0 1,-0.3 -1,-0.2 2,-0.2 178,-0.0 0.707 91.7 67.0 -72.4 -16.3 33.1 3.1 -2.2 74 364 H b G <4 S+ 0 0 3 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.729 117.2 26.2 -65.1 -22.8 36.8 3.1 -1.2 75 365 H L T <4 S+ 0 0 0 -3,-1.8 9,-2.3 -4,-0.4 2,-0.4 0.707 128.1 35.0-111.2 -32.7 37.5 2.1 -4.8 76 366 H L E < +Q 83 0D 40 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.946 51.9 141.4-140.0 111.3 34.6 3.5 -6.8 77 367 H Y E > > -Q 82 0D 26 5,-2.6 5,-2.0 -2,-0.4 3,-1.8 -0.632 23.5-169.5-149.7 86.7 32.7 6.7 -6.2 78 368 H P G > 5S+ 0 0 53 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.737 80.9 65.5 -49.0 -37.9 31.8 8.5 -9.5 79 369 H P G 3 5S+ 0 0 75 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.822 111.7 37.6 -59.6 -28.2 30.7 11.8 -8.0 80 370 H W G < 5S- 0 0 98 -3,-1.8 3,-0.1 2,-0.1 0, 0.0 0.210 117.3-113.9-100.7 12.7 34.2 12.4 -6.8 81 371 H D T < 5 + 0 0 146 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.838 62.5 157.9 54.2 35.6 35.7 10.9 -10.0 82 372 H K E < +Q 77 0D 27 -5,-2.0 -5,-2.6 1,-0.1 -1,-0.2 -0.835 5.2 144.9 -93.1 118.0 37.1 8.0 -7.9 83 373 H N E -Q 76 0D 115 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.523 23.2-174.8-152.5 73.8 37.8 4.9 -9.9 84 374 H F - 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