==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 20-MAY-13 4BOH . COMPND 2 MOLECULE: THROMBIN HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.C.FIGUEIREDO,D.DESANCTIS,P.J.B.PEREIRA . 571 7 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25074.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 350 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 26.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 41 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 2 2 0 2 2 0 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 . 8 8 0 8 6 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 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 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 1 321 A I 0 0 0 0, 0.0 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 126.5 -1.9 19.7 65.9 2 322 A V B -A 192 0A 11 190,-3.7 190,-1.5 1,-0.2 143,-0.1 -0.806 360.0 -3.9 -95.8 134.1 -2.2 23.2 64.4 3 323 A E S S+ 0 0 131 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.827 103.1 122.6 56.3 37.3 -5.6 24.4 63.0 4 324 A G - 0 0 27 -3,-0.5 2,-0.3 152,-0.1 152,-0.2 -0.181 52.2-123.1-103.9-157.2 -7.2 21.0 63.6 5 325 A S E -B 155 0B 56 150,-2.0 150,-2.2 -2,-0.1 2,-0.2 -0.954 33.9 -69.4-149.6 165.4 -10.3 20.1 65.7 6 326 A D E -B 154 0B 102 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.378 51.9-126.8 -58.1 123.9 -11.5 17.9 68.5 7 327 A A - 0 0 4 146,-3.4 146,-0.1 -2,-0.2 2,-0.1 -0.419 25.3-113.2 -68.6 148.9 -11.5 14.2 67.5 8 328 A E > - 0 0 42 1,-0.1 3,-2.1 -2,-0.1 4,-0.4 -0.390 45.6 -78.6 -76.9 160.2 -14.7 12.3 68.0 9 329 A I T 3 S+ 0 0 82 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.449 119.4 1.8 -59.7 125.6 -15.0 9.5 70.6 10 330 A G T 3 S+ 0 0 11 -2,-0.2 249,-0.3 2,-0.1 -1,-0.3 0.617 92.5 129.7 71.5 12.6 -13.3 6.4 69.2 11 331 A M S < S+ 0 0 5 -3,-2.1 -2,-0.1 1,-0.3 246,-0.1 0.818 83.6 22.3 -67.2 -31.8 -12.4 8.4 66.0 12 332 A S > + 0 0 13 -4,-0.4 3,-2.1 1,-0.1 -1,-0.3 -0.577 69.7 167.7-136.6 70.5 -8.8 7.2 66.2 13 333 A P T 3 S+ 0 0 2 0, 0.0 103,-1.9 0, 0.0 51,-0.1 0.501 76.0 61.4 -69.6 -3.3 -8.8 4.0 68.3 14 334 A W T 3 S+ 0 0 3 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.432 74.9 123.8 -98.4 -3.5 -5.2 3.2 67.3 15 335 A Q E < -J 31 0C 3 -3,-2.1 49,-1.1 16,-0.2 2,-0.4 -0.369 41.7-171.3 -58.9 129.3 -3.9 6.4 68.8 16 336 A V E -JK 30 63C 0 14,-2.5 14,-1.5 47,-0.2 2,-0.5 -0.981 16.4-143.5-127.2 140.5 -1.2 5.7 71.4 17 337 A M E -JK 29 62C 1 45,-2.6 45,-2.1 -2,-0.4 2,-0.6 -0.876 10.9-148.5 -98.8 130.7 0.6 8.0 73.9 18 338 A L E -JK 28 61C 0 10,-2.9 9,-3.0 -2,-0.5 10,-1.1 -0.886 24.0-170.5 -97.6 122.6 4.3 7.5 74.5 19 339 A F E -JK 26 60C 24 41,-3.2 41,-1.9 -2,-0.6 2,-0.4 -0.865 24.5-134.3-118.1 144.7 5.1 8.5 78.1 20 340 A R E > -JK 25 59C 66 5,-3.0 5,-0.8 -2,-0.4 39,-0.2 -0.796 16.7-148.4 -84.3 135.0 8.3 8.9 80.2 21 341 A K T 5S+ 0 0 73 37,-3.1 -1,-0.2 -2,-0.4 38,-0.1 0.995 77.1 47.0 -64.3 -64.5 8.0 7.2 83.6 22 342 A S T 5S+ 0 0 109 1,-0.3 -1,-0.3 36,-0.3 2,-0.1 -0.981 118.9 24.6-136.2 120.8 10.1 9.6 85.6 23 343 A P T 5S- 0 0 83 0, 0.0 2,-0.9 0, 0.0 -1,-0.3 0.539 105.4-123.5 -75.7 150.3 9.7 12.5 85.3 24 344 A Q T 5 + 0 0 167 -2,-0.1 2,-0.3 -5,-0.1 -3,-0.2 -0.431 55.9 133.7 -70.1 98.6 6.2 11.9 84.2 25 345 A E E < -J 20 0C 81 -2,-0.9 -5,-3.0 -5,-0.8 2,-0.5 -0.974 57.9-106.4-142.9 160.8 5.7 13.5 80.8 26 346 A L E +J 19 0C 50 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.749 35.1 173.8 -86.6 126.9 4.2 12.9 77.4 27 347 A L E - 0 0 29 -9,-3.0 2,-0.3 -2,-0.5 171,-0.2 0.861 52.5 -21.1-101.3 -47.1 7.0 12.4 74.8 28 348 A a E -J 18 0C 5 -10,-1.1 -10,-2.9 169,-0.1 -1,-0.3 -0.948 58.1-101.2-158.6 166.9 5.4 11.4 71.5 29 349 A G E +J 17 0C 4 169,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.517 38.7 173.5 -90.6 169.3 2.5 10.0 69.7 30 350 A A E -J 16 0C 0 -14,-1.5 -14,-2.5 -2,-0.2 2,-0.4 -0.945 20.7-122.3-162.8 178.8 2.3 6.4 68.4 31 351 A S E -JL 15 39C 0 8,-2.1 8,-2.9 -2,-0.3 2,-0.6 -0.994 14.3-126.6-141.5 143.5 -0.1 3.9 66.8 32 352 A L E + L 0 38C 0 -18,-2.1 86,-2.8 -2,-0.4 6,-0.2 -0.771 31.2 164.2 -87.1 121.1 -1.5 0.4 67.6 33 353 A I S S+ 0 0 21 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.434 70.0 1.8-116.7 -4.2 -0.9 -2.0 64.7 34 354 A S S S- 0 0 32 3,-1.0 -1,-0.3 85,-0.1 3,-0.3 -0.950 89.3 -84.5-168.1 171.6 -1.6 -5.2 66.5 35 355 A D S S+ 0 0 52 -2,-0.3 74,-3.8 1,-0.2 3,-0.1 0.609 127.9 16.7 -66.6 -8.5 -2.6 -6.3 70.0 36 356 A R S S+ 0 0 84 72,-0.2 69,-3.0 1,-0.1 2,-0.5 0.350 108.9 85.1-142.4 5.4 1.0 -6.1 71.2 37 357 A W E - M 0 104C 8 -3,-0.3 -4,-2.1 67,-0.2 -3,-1.0 -0.948 50.9-169.5-117.8 128.8 2.9 -4.0 68.6 38 358 A V E -LM 32 103C 0 65,-3.5 65,-3.1 -2,-0.5 2,-0.4 -0.924 9.9-147.3-116.9 140.5 3.1 -0.2 68.7 39 359 A L E +LM 31 102C 0 -8,-2.9 -8,-2.1 -2,-0.4 2,-0.3 -0.871 29.5 143.2-110.7 135.3 4.5 1.9 65.9 40 360 A T E - M 0 101C 0 61,-2.4 61,-2.9 -2,-0.4 2,-0.2 -0.946 49.9 -73.0-155.4 176.0 6.3 5.3 66.3 41 361 A A > - 0 0 0 -12,-0.4 3,-1.1 -2,-0.3 4,-0.5 -0.540 34.8-132.4 -75.8 143.2 9.1 7.5 65.1 42 362 A A G >> S+ 0 0 0 1,-0.2 4,-2.9 -2,-0.2 3,-1.4 0.847 103.5 63.2 -62.9 -36.4 12.7 6.5 65.9 43 363 A H G 34 S+ 0 0 16 1,-0.3 -1,-0.2 2,-0.2 9,-0.1 0.590 92.1 66.0 -70.1 -9.0 13.7 10.0 67.1 44 364 A a G <4 S+ 0 0 1 -3,-1.1 -1,-0.3 1,-0.1 -2,-0.2 0.782 116.3 26.9 -76.6 -28.6 11.1 9.7 69.9 45 365 A L T <4 S+ 0 0 0 -3,-1.4 9,-2.1 -4,-0.5 2,-0.4 0.752 131.7 30.5-102.1 -34.5 13.3 6.9 71.3 46 366 A L E < +P 53 0D 39 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.924 56.0 137.4-139.6 110.1 16.7 7.9 70.1 47 367 A Y E > > -P 52 0D 52 5,-1.8 5,-1.9 -2,-0.4 3,-1.9 -0.643 24.4-169.5-148.9 91.5 18.2 11.3 69.3 48 368 A P G > 5S+ 0 0 49 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.737 82.8 66.8 -51.6 -35.9 21.8 11.8 70.6 49 369 A P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.802 110.3 38.5 -56.6 -26.8 21.8 15.6 69.9 50 370 A W G < 5S- 0 0 175 -3,-1.9 3,-0.1 2,-0.1 -3,-0.0 0.078 117.6-110.1-109.9 21.2 19.2 15.9 72.7 51 371 A D T < 5 + 0 0 154 -3,-1.8 2,-0.5 1,-0.2 0, 0.0 0.691 68.4 152.5 57.5 20.4 20.7 13.2 75.0 52 372 A K E < +P 47 0D 38 -5,-1.9 -5,-1.8 1,-0.1 -1,-0.2 -0.727 7.5 138.9 -84.7 121.8 17.7 11.0 74.2 53 373 A N E -P 46 0D 113 -2,-0.5 2,-0.2 -7,-0.2 -7,-0.2 -0.325 28.4-173.1-156.7 66.2 18.3 7.3 74.3 54 374 A F - 0 0 26 -9,-2.1 2,-0.1 -10,-0.1 -2,-0.0 -0.447 4.6-162.3 -70.6 127.4 15.2 5.6 75.9 55 375 A T > - 0 0 68 -2,-0.2 3,-1.0 28,-0.0 4,-0.4 -0.403 41.3 -87.7 -91.5-179.3 15.3 1.9 76.7 56 376 A E G > S+ 0 0 44 1,-0.2 3,-1.2 2,-0.2 25,-0.4 0.864 122.0 54.6 -57.3 -42.8 12.2 -0.1 77.4 57 377 A N G 3 S+ 0 0 98 1,-0.3 -1,-0.2 25,-0.1 -3,-0.0 0.593 96.9 65.4 -77.0 -10.9 11.9 0.5 81.2 58 378 A D G < S+ 0 0 64 -3,-1.0 -37,-3.1 -37,-0.1 -36,-0.3 0.700 100.7 61.6 -77.4 -20.1 12.0 4.3 80.8 59 379 A L E < -K 20 0C 1 -3,-1.2 22,-0.5 -4,-0.4 2,-0.3 -0.683 50.6-175.9-118.8 157.5 8.6 4.3 79.0 60 380 A L E -KN 19 80C 43 -41,-1.9 -41,-3.2 -2,-0.2 2,-0.4 -0.963 19.6-137.2-137.7 159.2 5.0 3.5 79.2 61 381 A V E -KN 18 79C 0 18,-2.2 18,-1.9 -2,-0.3 2,-0.5 -0.940 4.9-154.2-118.0 141.9 2.2 3.7 76.6 62 382 A R E -KN 17 78C 36 -45,-2.1 -45,-2.6 -2,-0.4 2,-0.4 -0.966 19.0-170.7-113.9 121.0 -1.4 4.9 77.1 63 383 A I E +KN 16 77C 0 14,-2.4 14,-2.3 -2,-0.5 -47,-0.2 -0.870 58.9 21.2-117.6 143.8 -3.9 3.5 74.7 64 384 A G S S+ 0 0 7 -49,-1.1 -1,-0.2 -2,-0.4 2,-0.1 0.696 83.4 150.4 80.4 21.5 -7.6 4.3 74.0 65 385 A K + 0 0 11 -50,-0.3 -1,-0.2 -3,-0.3 -55,-0.1 -0.468 27.8 170.1 -87.8 155.5 -7.3 7.9 75.4 66 386 A H + 0 0 41 1,-0.2 87,-1.8 4,-0.2 2,-0.2 0.559 66.5 65.3-123.7 -53.3 -9.3 10.9 74.4 67 387 A S B S-Q 152 0E 10 85,-0.2 85,-0.3 1,-0.1 -1,-0.2 -0.509 72.5-143.5 -70.1 139.4 -8.4 13.5 77.1 68 388 A R S S+ 0 0 62 83,-2.9 -1,-0.1 -2,-0.2 84,-0.1 0.887 93.8 18.7 -65.4 -39.8 -4.7 14.6 77.2 69 389 A T S S+ 0 0 81 82,-0.5 -1,-0.1 2,-0.1 2,-0.1 0.814 101.2 89.1-108.7 -41.0 -4.5 14.9 80.9 70 390 A R S S- 0 0 179 81,-0.3 2,-0.6 1,-0.1 -4,-0.2 -0.331 72.6-119.0 -75.6 145.8 -7.3 13.0 82.7 71 391 A Y - 0 0 154 -2,-0.1 2,-1.1 -6,-0.1 -1,-0.1 -0.712 20.4-156.5 -76.4 118.5 -7.2 9.4 83.7 72 392 A E >> - 0 0 27 -2,-0.6 4,-2.2 1,-0.2 3,-1.7 -0.771 12.9-165.1-100.9 90.2 -10.0 7.6 81.9 73 393 A R T 34 S+ 0 0 173 -2,-1.1 -1,-0.2 1,-0.3 0, 0.0 0.850 77.3 21.2 -49.6 -65.8 -10.4 4.7 84.3 74 394 A N T 34 S+ 0 0 129 1,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.030 125.5 53.5 -97.4 28.0 -12.5 2.1 82.4 75 395 A I T <4 S+ 0 0 64 -3,-1.7 -2,-0.2 1,-0.2 39,-0.2 0.681 96.9 55.9-118.2 -55.6 -11.6 3.3 78.9 76 396 A E < - 0 0 9 -4,-2.2 2,-0.4 -14,-0.0 -12,-0.2 -0.433 65.0-148.1 -86.6 155.9 -7.8 3.6 78.6 77 397 A K E -N 63 0C 99 -14,-2.3 -14,-2.4 -2,-0.1 2,-0.6 -0.988 5.0-145.6-128.4 135.5 -5.3 0.8 79.1 78 398 A I E -N 62 0C 82 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.877 20.9-176.8-104.1 121.7 -1.7 1.2 80.3 79 399 A S E -N 61 0C 13 -18,-1.9 -18,-2.2 -2,-0.6 2,-0.2 -0.889 17.3-139.3-119.2 148.3 0.9 -1.1 78.9 80 400 A M E -N 60 0C 79 -2,-0.3 26,-1.9 -20,-0.2 2,-0.4 -0.528 28.4-109.1 -94.0 168.7 4.6 -1.6 79.7 81 401 A L E -O 105 0C 3 -22,-0.5 24,-0.2 -25,-0.4 3,-0.1 -0.855 24.6-176.4-107.4 133.9 7.3 -2.2 77.0 82 402 A E E S- 0 0 96 22,-3.7 2,-0.3 -2,-0.4 23,-0.2 0.886 73.1 -2.7 -90.2 -49.2 9.0 -5.5 76.5 83 403 A K E -O 104 0C 95 21,-1.0 21,-2.4 -27,-0.1 2,-0.4 -0.999 58.0-143.6-146.4 145.8 11.5 -4.5 73.7 84 404 A I E -O 103 0C 22 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.911 15.2-166.4-105.8 134.8 12.3 -1.5 71.6 85 405 A Y E -O 102 0C 41 17,-3.0 17,-2.9 -2,-0.4 2,-0.4 -0.953 3.8-173.8-126.1 115.3 13.3 -1.9 67.9 86 406 A I E -O 101 0C 45 -2,-0.5 15,-0.2 15,-0.2 13,-0.1 -0.864 39.5 -96.8-106.9 139.4 14.8 1.0 66.0 87 407 A H > - 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