==== 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 4E06 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.C.FIGUEIREDO,D.DE SANCTIS,R.GUTIERREZ-GALLEGO,T.B.CEREIJA, . 308 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13219.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 25.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 1 0.3 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 . 24 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.1 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 1 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 . 5 4 0 3 4 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 1 291 L A 0 0 119 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -67.3 -56.1 -16.4 23.6 2 292 L D > + 0 0 72 2,-0.0 3,-0.7 0, 0.0 143,-0.0 0.911 360.0 108.5 -78.3 -46.6 -59.8 -17.0 24.2 3 293 L a T 3 + 0 0 24 1,-0.2 144,-0.2 144,-0.1 3,-0.1 0.413 65.4 27.5 -42.3 155.5 -59.5 -20.8 24.2 4 294 L G T 3 S+ 0 0 0 142,-2.1 238,-1.6 237,-0.1 2,-0.6 0.291 94.3 105.6 83.7 -10.3 -59.8 -23.3 27.0 5 295 L L < - 0 0 34 -3,-0.7 -1,-0.1 141,-0.2 236,-0.1 -0.905 66.3-134.8-117.9 119.8 -62.1 -21.0 29.0 6 296 L R > > - 0 0 0 -2,-0.6 3,-2.9 1,-0.1 5,-1.5 -0.586 2.0-147.9 -84.6 114.4 -65.8 -21.7 29.3 7 297 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.757 100.7 44.6 -38.6 -40.7 -68.2 -18.8 28.8 8 298 L L T 3 5S+ 0 0 29 134,-0.4 30,-0.1 31,-0.4 -2,-0.1 0.293 131.2 13.8 -98.2 12.4 -70.7 -20.3 31.2 9 299 L F T < >S+ 0 0 13 -3,-2.9 5,-2.2 30,-0.1 31,-0.1 0.394 127.5 33.3-142.7 -77.0 -68.2 -21.3 33.9 10 300 L E T > 5S+ 0 0 18 -4,-0.5 3,-2.1 3,-0.2 -5,-0.1 0.967 123.3 46.5 -56.1 -54.9 -64.7 -20.0 33.9 11 301 L K T 3 - 0 0 7 -2,-0.4 3,-1.0 1,-0.1 4,-0.4 -0.248 38.5 -92.7 -75.5 172.1 -69.3 -27.4 37.1 17 307 L K T 3 S+ 0 0 167 1,-0.2 4,-0.1 2,-0.1 -1,-0.1 0.740 117.6 25.3 -57.2 -30.8 -70.6 -30.4 39.0 18 308 L T T 3> S+ 0 0 41 1,-0.1 4,-0.9 2,-0.1 -1,-0.2 0.188 81.9 106.5-130.2 15.5 -67.5 -32.6 38.8 19 309 L E H X> S+ 0 0 13 -3,-1.0 4,-1.5 1,-0.2 3,-1.2 0.923 79.7 60.4 -56.2 -46.8 -64.5 -30.3 38.3 20 310 L R H 3> S+ 0 0 119 -4,-0.4 4,-2.9 1,-0.3 5,-0.3 0.876 94.8 61.8 -52.8 -43.3 -63.4 -30.9 41.9 21 311 L E H 3> S+ 0 0 44 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.874 106.3 47.9 -50.5 -39.7 -63.1 -34.7 41.2 22 312 L L H X S+ 0 0 66 -4,-1.5 3,-2.5 1,-0.2 4,-1.0 0.973 109.3 54.9 -64.5 -52.1 -58.4 -31.4 40.9 24 314 L E H >X S+ 0 0 115 -4,-2.9 4,-1.3 1,-0.3 3,-0.6 0.830 101.1 62.2 -46.1 -37.0 -58.5 -33.8 43.8 25 315 L S H 3< S+ 0 0 10 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.751 96.3 57.4 -65.1 -25.6 -57.0 -36.3 41.4 26 316 L Y H << S+ 0 0 25 -3,-2.5 -1,-0.2 -4,-0.6 -2,-0.2 0.816 104.0 52.2 -74.1 -29.1 -53.9 -34.2 41.0 27 317 L I H << 0 0 122 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.820 360.0 360.0 -74.8 -28.6 -53.3 -34.3 44.7 28 318 L D < 0 0 149 -4,-1.3 -2,-0.2 134,-0.1 -3,-0.2 0.406 360.0 360.0-133.6 360.0 -53.6 -38.2 44.5 29 !* 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 30 321 H I > 0 0 2 0, 0.0 3,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 119.4 -70.4 -43.0 27.3 31 322 H V B 3 +A 222 0A 10 191,-2.2 191,-1.4 1,-0.2 143,-0.1 -0.732 360.0 2.7 -91.8 134.9 -70.9 -45.8 29.7 32 323 H E T 3 S+ 0 0 123 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.730 100.5 137.5 59.9 28.0 -71.5 -44.9 33.4 33 324 H G < - 0 0 18 -3,-0.7 2,-0.3 153,-0.1 153,-0.2 -0.006 47.4-129.9 -80.2-169.3 -71.4 -41.2 32.6 34 325 H S E -B 185 0B 78 151,-2.0 151,-2.8 -3,-0.1 2,-0.3 -0.931 36.9 -80.9-138.8 163.1 -73.7 -38.5 33.8 35 326 H D E -B 184 0B 101 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.493 48.7-119.1 -70.0 130.2 -75.6 -35.9 31.9 36 327 H A - 0 0 8 147,-2.9 2,-0.1 -2,-0.3 -1,-0.1 -0.224 22.8-121.4 -59.0 152.8 -73.5 -32.9 30.8 37 328 H E > - 0 0 46 1,-0.1 3,-1.2 0, 0.0 2,-0.5 -0.427 45.9 -79.0 -82.7 171.6 -74.5 -29.4 32.1 38 329 H I T 3 S+ 0 0 79 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.664 115.0 1.3 -81.2 124.8 -75.2 -26.8 29.5 39 330 H G T 3 S+ 0 0 12 -2,-0.5 -31,-0.4 55,-0.1 -1,-0.3 0.646 92.4 127.7 75.9 17.3 -72.1 -25.3 28.0 40 331 H M S < S+ 0 0 2 -3,-1.2 -2,-0.1 1,-0.2 -34,-0.1 0.728 83.3 22.9 -73.2 -26.8 -70.0 -27.6 30.1 41 332 H S S > S+ 0 0 12 -4,-0.3 3,-2.5 1,-0.1 -1,-0.2 -0.417 70.6 165.9-139.4 62.1 -68.1 -28.8 27.0 42 333 H P T 3 S+ 0 0 4 0, 0.0 103,-1.0 0, 0.0 51,-0.2 0.630 74.3 60.1 -66.4 -13.8 -68.5 -26.1 24.4 43 334 H W T 3 S+ 0 0 3 101,-0.2 18,-2.5 103,-0.1 104,-0.1 0.611 78.3 118.3 -80.8 -16.4 -65.7 -27.5 22.1 44 335 H Q E < -J 60 0C 5 -3,-2.5 49,-0.9 16,-0.2 2,-0.4 -0.281 47.3-168.0 -57.4 130.3 -67.7 -30.7 21.8 45 336 H V E -JK 59 92C 0 14,-2.7 14,-1.4 47,-0.2 2,-0.5 -0.944 16.3-141.1-124.0 141.1 -68.6 -31.4 18.2 46 337 H M E -JK 58 91C 0 45,-2.8 45,-3.1 -2,-0.4 2,-0.6 -0.912 13.2-146.8-100.3 129.4 -71.1 -33.8 16.6 47 338 H L E -JK 57 90C 0 10,-2.2 9,-2.4 -2,-0.5 10,-0.8 -0.862 22.6-164.5 -98.5 118.7 -70.0 -35.4 13.4 48 339 H F E -JK 55 89C 3 41,-3.8 41,-3.2 -2,-0.6 2,-0.4 -0.880 17.1-135.7-118.6 131.4 -73.1 -36.1 11.3 49 340 H R E > -JK 54 88C 73 5,-2.7 5,-0.7 -2,-0.4 39,-0.2 -0.693 12.7-150.6 -82.7 130.2 -73.6 -38.2 8.2 50 341 H K T 5S+ 0 0 77 37,-2.6 -1,-0.1 -2,-0.4 38,-0.1 0.996 75.9 42.0 -63.4 -72.7 -75.6 -36.6 5.4 51 342 H S T 5S+ 0 0 104 36,-0.3 -1,-0.3 1,-0.2 2,-0.1 -0.973 124.4 21.8-126.9 120.4 -77.4 -39.5 3.8 52 343 H P T 5S- 0 0 73 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 0.636 101.4-123.9 -72.4 160.9 -78.5 -41.5 5.6 53 344 H Q T 5 + 0 0 64 -2,-0.1 243,-0.7 241,-0.1 2,-0.3 -0.616 52.9 139.7 -76.9 113.1 -78.7 -39.3 8.7 54 345 H E E < -Jl 49 296C 39 -5,-0.7 -5,-2.7 -2,-0.7 2,-0.5 -0.987 56.9-104.8-148.0 156.1 -76.8 -40.9 11.5 55 346 H L E +Jl 48 297C 1 241,-1.6 243,-3.6 -2,-0.3 -7,-0.2 -0.726 34.6 179.7 -77.2 126.8 -74.5 -40.0 14.3 56 347 H L E - 0 0 7 -9,-2.4 2,-0.3 -2,-0.5 170,-0.2 0.898 51.0 -61.1 -95.1 -56.7 -71.0 -41.0 13.3 57 348 H b E -J 47 0C 0 -10,-0.8 -10,-2.2 170,-0.1 -1,-0.4 -0.952 54.8 -80.5-172.0-178.1 -68.8 -40.0 16.2 58 349 H G E +J 46 0C 1 170,-1.9 12,-0.4 -2,-0.3 2,-0.3 -0.241 36.8 175.3 -86.4-179.6 -67.7 -37.0 18.3 59 350 H A E -J 45 0C 0 -14,-1.4 -14,-2.7 10,-0.1 2,-0.4 -0.952 21.8-115.1-168.5-178.5 -65.0 -34.3 17.6 60 351 H S E -JM 44 68C 0 8,-1.7 8,-2.7 -2,-0.3 2,-0.5 -0.988 14.6-126.1-138.9 140.9 -63.6 -31.1 19.1 61 352 H L E + M 0 67C 0 -18,-2.5 86,-2.6 -2,-0.4 6,-0.2 -0.711 30.1 166.4 -81.5 121.9 -63.4 -27.5 18.2 62 353 H I - 0 0 26 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.547 68.3 -4.8-113.1 -10.9 -59.8 -26.2 18.3 63 354 H S S S- 0 0 33 3,-1.0 -1,-0.3 85,-0.1 75,-0.2 -0.941 86.1 -82.9-164.1 178.2 -60.3 -22.9 16.4 64 355 H D S S+ 0 0 71 -2,-0.3 74,-1.6 1,-0.2 3,-0.1 0.638 129.5 23.8 -69.4 -9.0 -63.0 -21.0 14.5 65 356 H R S S+ 0 0 57 72,-0.2 69,-3.3 1,-0.1 2,-0.4 0.524 109.1 80.0-127.9 -11.8 -62.2 -23.1 11.4 66 357 H W E - N 0 133C 19 67,-0.2 -4,-2.4 65,-0.0 -3,-1.0 -0.870 47.2-172.5-120.8 130.9 -60.6 -26.3 12.6 67 358 H V E -MN 61 132C 0 65,-2.8 65,-2.5 -2,-0.4 2,-0.6 -0.956 10.1-153.2-125.2 133.7 -62.0 -29.5 14.0 68 359 H L E +MN 60 131C 0 -8,-2.7 -8,-1.7 -2,-0.4 2,-0.2 -0.898 28.0 147.9-111.5 116.8 -60.1 -32.5 15.5 69 360 H T E - N 0 130C 0 61,-1.6 61,-2.1 -2,-0.6 2,-0.2 -0.761 50.3 -77.6-130.4-179.4 -61.5 -36.0 15.4 70 361 H A - 0 0 0 -12,-0.4 4,-0.5 59,-0.2 3,-0.4 -0.492 31.8-135.6 -74.4 151.8 -60.3 -39.6 15.2 71 362 H A S >> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 3,-0.7 0.786 99.7 66.3 -78.2 -27.8 -59.3 -40.9 11.8 72 363 H H T 34 S+ 0 0 0 1,-0.3 -1,-0.2 2,-0.2 230,-0.1 0.607 93.6 61.6 -76.2 -7.5 -61.1 -44.2 12.1 73 364 H b T 34 S+ 0 0 2 -3,-0.4 -1,-0.3 1,-0.1 -2,-0.2 0.845 112.9 35.1 -76.2 -35.9 -64.4 -42.3 12.1 74 365 H L T <4 S+ 0 0 2 -3,-0.7 9,-2.2 -4,-0.5 2,-0.3 0.672 128.6 22.1 -93.7 -20.0 -63.7 -41.0 8.7 75 366 H L E < +Q 82 0D 33 -4,-1.8 -1,-0.3 7,-0.2 7,-0.2 -0.917 50.1 146.8-159.2 124.5 -61.9 -44.0 7.2 76 367 H Y E > > -Q 81 0D 29 5,-2.4 3,-2.3 -2,-0.3 5,-1.4 -0.575 23.8-163.9-160.5 84.6 -61.7 -47.6 7.9 77 368 H P G > 5S+ 0 0 40 0, 0.0 3,-4.0 0, 0.0 -1,-0.1 0.775 82.5 67.9 -45.5 -46.0 -61.3 -49.8 4.7 78 369 H P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.685 110.3 39.6 -55.3 -17.2 -62.2 -53.2 6.2 79 370 H W G < 5S- 0 0 98 -3,-2.3 3,-0.1 2,-0.1 0, 0.0 0.119 117.8-113.3-111.2 14.3 -65.8 -51.7 6.5 80 371 H D T < 5 + 0 0 156 -3,-4.0 2,-0.6 1,-0.2 -5,-0.0 0.850 64.0 158.2 56.8 35.8 -65.6 -49.9 3.1 81 372 H K E < +Q 76 0D 27 -5,-1.4 -5,-2.4 -9,-0.0 -1,-0.2 -0.846 4.8 139.4 -98.1 120.6 -65.7 -46.7 5.2 82 373 H N E -Q 75 0D 115 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.660 24.2-177.4-166.6 90.5 -64.3 -43.7 3.3 83 374 H F - 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