==== 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 BLOOD CLOTTING/HYDROLASE INHIBITOR 28-JAN-03 1NT1 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.G.NANTERMET,J.C.BARROW,C.L.NEWTON,J.M.PELLICORE,M.YOUNG,S. . 287 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12576.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 27.5 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 . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 21 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 1 1 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 4 5 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 1 0 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 1 A D > 0 0 109 0, 0.0 3,-1.3 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 9.6 10.0 18.6 19.2 2 1AA a T 3 + 0 0 41 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.062 360.0 20.2 -59.9 146.9 10.7 14.9 20.0 3 2 A G T 3 S+ 0 0 0 141,-2.6 236,-0.8 235,-0.2 2,-0.6 0.451 88.5 112.8 77.2 -3.2 8.0 12.8 21.4 4 3 A L < - 0 0 33 -3,-1.3 -1,-0.2 140,-0.2 234,-0.1 -0.952 61.5-141.6-106.1 110.1 5.0 14.9 20.3 5 4 A R > > - 0 0 0 -2,-0.6 3,-2.0 1,-0.1 5,-1.9 -0.665 5.3-139.6 -75.9 127.5 3.0 12.9 17.7 6 5 A P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.839 102.7 43.4 -53.4 -35.4 1.5 14.9 14.8 7 6 A L T 3 5S+ 0 0 32 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.450 129.7 17.7 -94.3 0.9 -1.7 12.9 14.8 8 7 A F T X>>S+ 0 0 15 -3,-2.0 3,-2.4 29,-0.1 5,-2.1 0.381 125.2 30.9-129.3 -88.9 -2.2 12.8 18.6 9 8 A E G >45S+ 0 0 29 1,-0.3 3,-0.9 3,-0.2 -5,-0.1 0.858 119.6 55.9 -45.4 -45.1 -0.4 15.2 21.0 10 9 A K G 34 - 0 0 5 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.366 38.4 -94.1 -79.5 164.8 -4.7 7.1 21.3 16 14AA K T 3 S+ 0 0 100 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.667 115.2 22.3 -57.9 -18.3 -6.8 4.2 22.4 17 14BA T T >> S+ 0 0 39 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.396 85.2 102.9-130.5 5.4 -4.7 2.9 25.2 18 14CA E H X> S+ 0 0 3 -3,-0.6 4,-2.1 1,-0.3 3,-0.9 0.871 76.4 67.9 -60.2 -26.5 -2.4 5.6 26.4 19 14DA R H 3> S+ 0 0 120 -4,-0.4 4,-2.7 1,-0.3 -1,-0.3 0.862 92.1 59.5 -59.7 -34.4 -4.7 6.1 29.4 20 14EA E H <4 S+ 0 0 52 -3,-1.2 4,-0.5 1,-0.2 -1,-0.3 0.850 106.8 48.1 -62.1 -37.7 -3.6 2.7 30.7 21 14FA L H XX S+ 0 0 0 -3,-0.9 3,-1.4 -4,-0.8 4,-0.6 0.962 112.4 46.4 -67.8 -51.4 -0.0 4.0 30.8 22 14GA L H >< S+ 0 0 33 -4,-2.1 3,-0.9 1,-0.3 -2,-0.2 0.847 107.9 57.1 -62.7 -33.5 -0.9 7.2 32.6 23 14HA E T 3< S+ 0 0 119 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.669 101.1 58.7 -74.0 -10.7 -3.0 5.4 35.1 24 14IA S T <4 S+ 0 0 22 -3,-1.4 2,-2.2 -4,-0.5 -1,-0.2 0.638 79.5 87.7 -91.7 -15.6 -0.1 3.2 36.1 25 14JA Y << 0 0 28 -3,-0.9 -1,-0.2 -4,-0.6 136,-0.1 -0.355 360.0 360.0 -81.9 59.9 2.1 6.1 37.1 26 14KA I 0 0 118 -2,-2.2 -3,-0.1 -3,-0.1 -2,-0.1 -0.447 360.0 360.0 -63.7 360.0 0.8 6.1 40.6 27 ! 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 28 16 A I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 135.0 4.2 -9.0 19.6 29 17 A V B -A 219 0A 10 190,-2.8 190,-1.5 1,-0.2 143,-0.1 -0.883 360.0 -1.1-108.2 130.3 2.2 -11.6 21.4 30 18 A E S S+ 0 0 130 141,-0.5 -1,-0.2 -2,-0.4 187,-0.1 0.716 102.7 124.7 66.2 19.1 -1.3 -10.7 22.7 31 19 A G - 0 0 26 -3,-0.3 2,-0.3 188,-0.1 152,-0.2 -0.042 52.3-126.7 -89.8-158.5 -1.0 -7.2 21.4 32 20 A S E -B 182 0B 51 150,-2.0 150,-2.5 -3,-0.1 2,-0.1 -0.916 34.4 -72.4-148.2 166.8 -3.3 -5.3 19.0 33 21 A D E -B 181 0B 97 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.403 50.8-121.5 -64.9 136.6 -3.1 -3.3 15.8 34 22 A A - 0 0 7 146,-3.2 2,-0.2 59,-0.1 -1,-0.1 -0.380 25.0-114.3 -74.2 157.3 -1.5 0.1 16.1 35 23 A E > - 0 0 56 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.611 46.4 -83.4 -85.7 156.9 -3.5 3.1 15.1 36 24 A I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.421 118.0 8.2 -62.8 132.5 -2.2 5.1 12.2 37 25 A G T 3 S+ 0 0 12 54,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.513 90.6 127.5 73.6 8.4 0.6 7.5 13.4 38 26 A M S < S+ 0 0 1 -3,-2.1 -2,-0.1 1,-0.3 -23,-0.1 0.779 83.7 20.6 -64.4 -34.6 0.6 5.9 16.8 39 27 A S > + 0 0 12 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.507 68.8 171.1-136.8 71.3 4.4 5.3 16.8 40 28 A P T 3 S+ 0 0 3 0, 0.0 103,-1.6 0, 0.0 99,-0.1 0.544 77.4 59.1 -61.6 -5.8 5.9 7.6 14.2 41 29 A W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 2,-0.2 0.464 74.2 119.4 -99.2 -9.5 9.4 6.7 15.4 42 30 A Q E < -J 58 0C 3 -3,-2.5 49,-0.9 16,-0.2 2,-0.3 -0.460 45.3-169.1 -61.4 126.0 9.1 3.0 14.7 43 31 A V E -JK 57 90C 0 14,-2.2 14,-1.2 -2,-0.2 2,-0.5 -0.926 14.3-140.2-120.7 144.3 11.7 2.0 12.1 44 32 A M E -JK 56 89C 0 45,-2.1 45,-2.5 -2,-0.3 2,-0.7 -0.920 8.6-144.7-108.1 122.7 11.9 -1.3 10.1 45 33 A L E -JK 55 88C 0 10,-3.1 9,-3.1 -2,-0.5 10,-0.8 -0.861 28.1-167.7 -84.7 121.0 15.3 -2.9 9.6 46 34 A F E -JK 53 87C 0 41,-3.4 41,-3.1 -2,-0.7 2,-0.4 -0.941 16.3-141.0-121.7 132.7 15.1 -4.5 6.1 47 35 A R E > -JK 52 86C 76 5,-3.4 5,-1.5 -2,-0.4 39,-0.2 -0.748 6.1-149.5 -91.9 133.6 17.4 -6.9 4.3 48 36 A K T 5S+ 0 0 27 37,-1.6 -1,-0.1 -2,-0.4 38,-0.1 0.957 77.2 51.6 -64.1 -56.2 18.0 -6.5 0.6 49 36AA S T 5S+ 0 0 95 36,-0.3 -1,-0.2 1,-0.3 2,-0.2 -0.939 123.7 17.2-143.2 114.8 18.5 -10.1 -0.4 50 37 A P T 5S- 0 0 77 0, 0.0 2,-0.6 0, 0.0 -1,-0.3 0.685 105.6-124.3 -70.9 159.0 16.6 -11.9 0.4 51 38 A Q T 5 + 0 0 57 -2,-0.2 2,-0.3 230,-0.1 230,-0.3 -0.728 56.0 144.2 -69.8 117.3 14.2 -9.1 1.0 52 39 A E E < -J 47 0C 63 -5,-1.5 -5,-3.4 -2,-0.6 2,-0.5 -0.994 56.9-100.4-160.9 151.8 13.2 -9.6 4.6 53 40 A L E +J 46 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.642 36.1 174.8 -72.3 119.3 12.3 -8.0 7.9 54 41 A L E - 0 0 26 -9,-3.1 2,-0.3 -2,-0.5 169,-0.2 0.908 54.0 -42.7 -88.9 -55.3 15.4 -8.1 10.2 55 42 A b E -J 45 0C 4 -10,-0.8 -10,-3.1 169,-0.1 -1,-0.4 -0.922 54.4 -94.8-160.4-177.5 14.4 -6.1 13.3 56 43 A G E +J 44 0C 2 169,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.453 40.8 171.2-101.8 176.3 12.6 -3.1 14.6 57 44 A A E -J 43 0C 0 -14,-1.2 -14,-2.2 -2,-0.2 2,-0.3 -0.901 22.9-117.5-169.4-178.7 14.5 0.1 15.4 58 45 A S E -JL 42 66C 0 8,-1.8 8,-2.5 -2,-0.3 2,-0.6 -0.992 12.7-124.5-142.7 148.9 13.7 3.7 16.3 59 46 A L E + L 0 65C 0 -18,-1.9 86,-2.2 -2,-0.3 6,-0.2 -0.819 29.3 167.9 -92.5 118.6 14.2 7.2 14.9 60 47 A I - 0 0 21 4,-2.1 2,-0.3 -2,-0.6 5,-0.1 0.557 69.7 -10.2-106.5 -12.9 15.9 9.5 17.4 61 48 A S S S- 0 0 38 3,-1.0 -1,-0.2 85,-0.1 84,-0.1 -0.908 86.8 -80.6-163.5-174.9 16.7 12.4 15.0 62 49 A D S S+ 0 0 69 -2,-0.3 74,-2.0 1,-0.2 72,-0.1 0.647 128.5 29.3 -77.4 -7.0 16.6 13.0 11.3 63 50 A R S S+ 0 0 36 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.535 108.7 74.5-127.2 -11.9 19.9 11.3 10.8 64 51 A W E - M 0 131C 5 67,-0.2 -4,-2.1 65,-0.0 -3,-1.0 -0.902 47.7-170.6-119.8 140.8 20.1 8.6 13.5 65 52 A V E -LM 59 130C 0 65,-2.1 65,-2.5 -2,-0.4 2,-0.4 -0.954 12.1-150.3-124.7 135.5 18.5 5.3 14.2 66 53 A L E +LM 58 129C 0 -8,-2.5 -8,-1.8 -2,-0.4 2,-0.2 -0.920 29.4 147.6-108.7 131.0 18.7 3.3 17.5 67 54 A T E - M 0 128C 0 61,-2.6 61,-2.3 -2,-0.4 2,-0.4 -0.848 50.4 -77.3-148.1 179.4 18.6 -0.5 17.5 68 55 A A > - 0 0 0 -12,-0.4 3,-1.9 -2,-0.2 4,-0.4 -0.756 34.1-133.6 -85.2 135.7 19.8 -3.6 19.3 69 56 A A G >> S+ 0 0 0 -2,-0.4 4,-2.5 1,-0.3 3,-1.5 0.805 102.4 68.1 -60.9 -25.3 23.4 -4.7 18.4 70 57 A H G 34 S+ 0 0 18 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.664 87.4 67.2 -70.3 -14.9 22.3 -8.3 18.1 71 58 A b G <4 S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.755 115.3 27.0 -73.1 -23.6 20.4 -7.3 15.0 72 59 A L T <4 S+ 0 0 1 -3,-1.5 9,-2.2 -4,-0.4 2,-0.4 0.753 129.0 30.7-108.5 -35.4 23.6 -6.5 13.2 73 60 A L E < +P 80 0D 40 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.974 56.4 141.5-136.0 118.2 26.2 -8.8 14.9 74 60AA Y E > > -P 79 0D 48 5,-3.2 3,-2.5 -2,-0.4 5,-1.8 -0.466 22.7-170.8-156.2 82.6 25.6 -12.2 16.4 75 60BA P G > 5S+ 0 0 45 0, 0.0 3,-3.1 0, 0.0 -1,-0.1 0.790 81.1 68.0 -45.4 -43.2 28.4 -14.7 15.8 76 60CA P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.751 112.7 33.7 -52.0 -28.7 26.5 -17.7 17.1 77 60DA W G < 5S- 0 0 176 -3,-2.5 3,-0.1 2,-0.1 -3,-0.0 -0.016 115.4-114.1-111.8 22.6 24.2 -17.4 14.1 78 60EA D T < 5 + 0 0 155 -3,-3.1 2,-0.4 1,-0.2 0, 0.0 0.677 64.9 154.0 50.8 25.7 27.0 -16.2 11.8 79 60FA K E < +P 74 0D 45 -5,-1.8 -5,-3.2 -9,-0.1 -1,-0.2 -0.672 5.6 143.4 -87.6 126.0 25.1 -12.9 11.6 80 60GA N E -P 73 0D 103 -2,-0.4 -7,-0.2 -7,-0.2 -8,-0.1 -0.356 24.3-174.2-161.5 75.9 27.3 -9.9 10.8 81 60HA F - 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