==== 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 05-MAR-04 1SL3 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.B.YOUNG,J.C.BARROW,K.L.GLASS,G.F.LUNDELL,C.L.NEWTON,J.M.PE . 287 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12758.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 62.0 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 . 76 26.5 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 . 31 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.1 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 0 1 2 0 0 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 . 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 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 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 0 113 0, 0.0 3,-1.1 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 4.4 10.1 18.6 19.1 2 1BA a T 3 + 0 0 42 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.175 360.0 23.9 -59.9 154.0 10.9 14.9 19.7 3 2 A G T 3 S+ 0 0 0 141,-2.7 236,-1.7 235,-0.2 2,-0.6 0.530 88.8 114.2 69.2 7.0 8.2 12.6 21.1 4 3 A L < - 0 0 35 -3,-1.1 -1,-0.2 140,-0.3 234,-0.1 -0.940 60.4-142.2-112.4 109.5 5.3 14.7 20.0 5 4 A R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.4 -0.543 6.0-139.9 -76.5 130.2 3.3 12.8 17.4 6 5 A P T 3 5S+ 0 0 9 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.862 102.7 43.4 -53.4 -41.3 1.8 14.7 14.4 7 6 A L T 3 5S+ 0 0 28 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.426 130.5 16.4 -90.4 2.1 -1.5 12.8 14.5 8 7 A F T X>>S+ 0 0 14 -3,-1.4 5,-2.4 29,-0.1 3,-1.4 0.394 127.6 29.3-133.4 -84.5 -2.0 12.7 18.3 9 8 A E G >45S+ 0 0 30 1,-0.3 3,-1.1 3,-0.2 -5,-0.1 0.885 119.9 54.9 -51.5 -44.0 -0.1 15.1 20.6 10 9 A K G 34 - 0 0 6 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.417 38.5 -96.9 -82.1 168.8 -4.5 7.0 21.0 16 14BA K T 3 S+ 0 0 117 1,-0.2 4,-0.1 2,-0.1 -1,-0.1 0.620 114.1 29.9 -64.8 -16.0 -6.7 4.2 22.4 17 14CA T T >> S+ 0 0 26 2,-0.1 3,-0.8 1,-0.1 4,-0.8 0.435 84.1 96.0-126.5 4.5 -4.3 2.8 25.0 18 14DA E H <> S+ 0 0 6 -3,-0.6 4,-2.1 1,-0.2 3,-0.3 0.799 79.5 66.9 -65.4 -25.1 -2.1 5.6 26.2 19 14EA R H 3> S+ 0 0 149 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.886 93.8 59.9 -59.5 -38.0 -4.4 6.1 29.2 20 14FA E H <> S+ 0 0 50 -3,-0.8 4,-0.9 1,-0.2 -1,-0.2 0.888 105.5 47.6 -56.7 -41.4 -3.3 2.6 30.4 21 14GA L H >X S+ 0 0 0 -4,-0.8 3,-0.9 -3,-0.3 4,-0.6 0.953 111.5 50.0 -64.9 -50.7 0.3 3.9 30.6 22 14HA L H >< S+ 0 0 55 -4,-2.1 3,-1.5 1,-0.3 -2,-0.2 0.904 107.1 53.7 -55.7 -45.7 -0.7 7.0 32.5 23 14IA E H 3< S+ 0 0 135 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.751 105.2 56.5 -63.9 -21.7 -2.8 5.1 35.0 24 14JA S H << S+ 0 0 21 -3,-0.9 2,-1.5 -4,-0.9 -1,-0.3 0.581 84.8 84.8 -85.5 -10.9 0.2 2.9 35.8 25 14KA Y << 0 0 27 -3,-1.5 -1,-0.2 -4,-0.6 136,-0.0 -0.532 360.0 360.0 -91.5 70.3 2.5 5.9 36.6 26 14LA I 0 0 112 -2,-1.5 -1,-0.1 -3,-0.0 -3,-0.0 -0.828 360.0 360.0-127.0 360.0 1.3 6.1 40.2 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 126.6 4.5 -9.0 19.0 29 17 A V B +A 219 0A 9 190,-2.8 190,-1.4 1,-0.2 143,-0.1 -0.824 360.0 0.4 -99.5 134.8 2.5 -11.7 20.8 30 18 A E S S+ 0 0 120 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.823 102.3 121.7 60.3 35.2 -0.9 -10.9 22.2 31 19 A G - 0 0 29 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.178 53.4-122.2-106.7-157.3 -0.8 -7.3 20.9 32 20 A S E -B 182 0B 48 150,-2.0 150,-2.1 -2,-0.1 2,-0.1 -0.946 34.4 -75.6-146.9 165.7 -3.1 -5.4 18.6 33 21 A D E -B 181 0B 99 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.422 52.2-122.3 -64.6 136.4 -2.9 -3.4 15.3 34 22 A A - 0 0 7 146,-2.6 2,-0.2 59,-0.1 -1,-0.1 -0.364 24.2-111.8 -75.3 159.2 -1.4 -0.0 15.8 35 23 A E > - 0 0 56 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.551 47.4 -80.6 -87.2 158.2 -3.3 3.1 14.8 36 24 A I T 3 S+ 0 0 91 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.389 117.9 5.2 -60.3 130.9 -2.1 5.2 11.9 37 25 A G T 3 S+ 0 0 12 2,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.617 90.6 130.6 69.5 14.6 0.7 7.4 13.0 38 26 A M S < S+ 0 0 2 -3,-2.1 -2,-0.1 1,-0.3 -33,-0.1 0.815 81.7 21.6 -69.0 -32.9 0.8 5.8 16.5 39 27 A S > + 0 0 10 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.597 69.4 170.5-136.1 71.8 4.6 5.2 16.5 40 28 A P T 3 S+ 0 0 1 0, 0.0 103,-1.9 0, 0.0 51,-0.2 0.574 77.8 59.6 -59.8 -12.6 6.0 7.7 13.9 41 29 A W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.438 76.1 122.9 -95.3 -2.1 9.5 6.8 15.1 42 30 A Q E < -J 58 0C 3 -3,-2.4 49,-1.0 16,-0.2 2,-0.4 -0.412 42.6-169.1 -64.8 130.3 9.1 3.1 14.2 43 31 A V E -JK 57 90C 0 14,-2.3 14,-1.3 -2,-0.2 2,-0.5 -0.949 13.4-147.3-124.3 141.7 11.8 2.0 11.8 44 32 A M E -JK 56 89C 0 45,-2.3 45,-2.7 -2,-0.4 2,-0.8 -0.936 9.8-145.2-108.2 127.1 12.0 -1.3 9.8 45 33 A L E -JK 55 88C 0 10,-2.9 9,-2.9 -2,-0.5 10,-1.2 -0.849 24.8-164.4 -90.8 116.4 15.4 -2.8 9.1 46 34 A F E -JK 53 87C 0 41,-3.0 41,-2.3 -2,-0.8 2,-0.4 -0.905 12.9-139.9-110.5 128.2 15.0 -4.4 5.7 47 35 A R E > -JK 52 86C 80 5,-2.7 5,-1.3 -2,-0.5 39,-0.2 -0.698 7.1-149.8 -86.0 132.0 17.4 -6.9 4.2 48 36 A K T 5S+ 0 0 31 37,-2.0 -1,-0.1 -2,-0.4 3,-0.1 0.971 76.4 56.7 -64.7 -58.4 18.1 -6.4 0.5 49 36BA S T 5S+ 0 0 98 1,-0.4 -1,-0.2 36,-0.4 2,-0.1 -0.945 122.0 15.6-130.2 112.8 18.8 -10.0 -0.5 50 37 A P T 5S- 0 0 79 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.597 102.7-123.4 -80.4 158.0 16.7 -11.8 0.1 51 38 A Q T 5 + 0 0 56 -3,-0.1 2,-0.3 -2,-0.1 230,-0.3 -0.508 60.5 127.8 -65.8 112.5 14.1 -9.0 0.7 52 39 A E E < -J 47 0C 68 -5,-1.3 -5,-2.7 -2,-0.6 2,-0.4 -0.988 65.2 -80.0-161.2 165.6 12.9 -9.7 4.2 53 40 A L E +J 46 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.586 39.8 173.8 -73.2 127.3 12.3 -8.2 7.7 54 41 A L E - 0 0 18 -9,-2.9 2,-0.3 1,-0.4 -8,-0.2 0.834 55.2 -49.4-100.2 -48.4 15.5 -8.0 9.6 55 42 A b E -J 45 0C 3 -10,-1.2 -10,-2.9 169,-0.1 -1,-0.4 -0.960 51.9 -93.9-171.7-179.3 14.6 -6.2 12.8 56 43 A G E +J 44 0C 1 169,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.532 40.3 166.2-104.0 176.4 12.8 -3.1 14.2 57 44 A A E -J 43 0C 0 -14,-1.3 -14,-2.3 -2,-0.2 2,-0.3 -0.925 24.9-117.3-171.4-176.5 14.6 0.1 15.1 58 45 A S E -JL 42 66C 0 8,-2.2 8,-2.5 -2,-0.3 2,-0.6 -0.993 15.2-122.4-144.5 150.6 13.7 3.7 16.0 59 46 A L E + L 0 65C 0 -18,-2.1 86,-2.1 -2,-0.3 6,-0.2 -0.817 29.9 168.3 -93.2 119.7 14.3 7.2 14.6 60 47 A I - 0 0 22 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.471 68.7 -5.1-109.2 -5.2 16.0 9.5 17.1 61 48 A S S S- 0 0 28 3,-1.0 -1,-0.2 85,-0.1 75,-0.1 -0.934 88.1 -81.0-168.3 178.6 16.9 12.4 14.7 62 49 A D S S+ 0 0 70 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.645 129.1 23.5 -69.8 -12.6 16.6 13.2 11.1 63 50 A R S S+ 0 0 71 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.441 108.9 77.5-131.9 -3.2 19.8 11.2 10.4 64 51 A W E - M 0 131C 9 67,-0.2 -4,-2.1 65,-0.0 -3,-1.0 -0.938 48.4-170.9-120.5 138.6 20.2 8.7 13.2 65 52 A V E -LM 59 130C 0 65,-2.3 65,-2.0 -2,-0.4 2,-0.4 -0.982 11.9-149.5-125.5 130.9 18.5 5.3 13.8 66 53 A L E +LM 58 129C 0 -8,-2.5 -8,-2.2 -2,-0.4 2,-0.2 -0.796 28.6 147.2-102.1 140.8 18.8 3.3 17.0 67 54 A T E - M 0 128C 0 61,-2.3 61,-2.1 -2,-0.4 2,-0.4 -0.862 49.3 -72.7-154.1-174.8 18.5 -0.5 17.1 68 55 A A > - 0 0 0 -12,-0.4 3,-1.9 -2,-0.2 4,-0.4 -0.768 33.4-134.2 -92.8 136.4 19.8 -3.6 18.9 69 56 A A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.3 3,-2.1 0.882 103.8 62.8 -55.5 -40.3 23.4 -4.7 18.3 70 57 A H G 34 S+ 0 0 11 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.640 90.5 69.5 -63.9 -10.7 22.4 -8.3 17.8 71 58 A b G <4 S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.754 115.9 23.1 -74.3 -24.9 20.3 -7.2 14.8 72 59 A L T <4 S+ 0 0 1 -3,-2.1 9,-1.9 -4,-0.4 2,-0.4 0.694 131.6 33.5-110.8 -31.8 23.6 -6.5 13.0 73 60 A L E < +P 80 0D 33 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.946 57.5 134.9-136.4 115.8 26.2 -8.7 14.7 74 60BA Y E > > -P 79 0D 44 5,-2.7 3,-2.0 -2,-0.4 5,-1.1 -0.504 25.0-170.5-159.0 82.1 25.6 -12.1 16.3 75 60CA P G > 5S+ 0 0 47 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.768 81.1 69.0 -44.1 -40.3 28.2 -14.7 15.5 76 60DA P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.850 111.8 33.1 -54.3 -32.0 26.3 -17.7 17.0 77 60EA W G < 5S- 0 0 175 -3,-2.0 -3,-0.0 2,-0.1 0, 0.0 0.099 118.5-109.5-108.5 20.8 23.8 -17.3 14.2 78 60FA D T < 5 + 0 0 154 -3,-2.3 2,-0.5 1,-0.2 -5,-0.0 0.920 65.6 153.1 51.4 52.3 26.4 -16.2 11.6 79 60GA K E < +P 74 0D 41 -5,-1.1 -5,-2.7 2,-0.0 -1,-0.2 -0.959 8.2 141.5-115.5 123.5 25.0 -12.7 11.4 80 60HA N E -P 73 0D 114 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.395 26.0-176.9-159.2 68.1 27.4 -9.9 10.5 81 60IA F - 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