==== 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 HYDROLASE/HYDROLASE INHIBITOR 23-MAR-05 1Z71 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.G.NANTERMET,C.S.BURGEY,K.A.ROBINSON,J.M.PELLICORE,C.L.NEWT . 287 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12730.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 62.4 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 . 78 27.2 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 . 32 11.1 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 . 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 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 1AA D > 0 0 102 0, 0.0 3,-1.1 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 5.4 10.1 18.6 19.0 2 1 A a T 3 + 0 0 42 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.128 360.0 20.7 -58.3 153.1 11.0 14.9 19.7 3 2 A G T 3 S+ 0 0 0 141,-2.7 236,-1.8 235,-0.2 2,-0.6 0.563 89.2 115.0 66.2 10.1 8.3 12.6 21.0 4 3 A L < - 0 0 30 -3,-1.1 -1,-0.2 140,-0.3 234,-0.1 -0.958 60.1-142.6-113.1 111.2 5.3 14.7 19.9 5 4 A R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.6 -0.604 6.1-139.9 -80.0 129.2 3.3 12.8 17.3 6 5 A P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.848 103.1 44.0 -51.6 -41.7 1.8 14.8 14.5 7 6 A L T 3 5S+ 0 0 31 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.437 130.4 17.1 -88.5 0.5 -1.4 12.8 14.5 8 7 A F T X>>S+ 0 0 15 -3,-1.6 5,-2.4 29,-0.1 3,-1.4 0.404 128.4 27.5-131.9 -86.6 -1.8 12.7 18.3 9 8 A E G >45S+ 0 0 31 1,-0.3 3,-1.0 3,-0.2 -5,-0.1 0.870 119.7 56.0 -51.7 -42.9 -0.0 15.1 20.6 10 9 A K G 34> S+ 0 0 31 2,-0.1 4,-0.9 1,-0.1 3,-0.8 0.422 85.4 95.0-127.5 2.8 -4.3 2.8 25.0 18 14CA E H 3> S+ 0 0 2 -3,-0.5 4,-2.1 1,-0.2 3,-0.4 0.818 80.5 65.3 -65.2 -26.0 -2.0 5.6 26.1 19 14DA R H 3> S+ 0 0 153 -4,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.868 94.2 60.4 -60.7 -36.7 -4.3 6.2 29.1 20 14EA E H <> S+ 0 0 50 -3,-0.8 4,-0.8 2,-0.2 -1,-0.2 0.878 105.7 47.6 -57.6 -39.7 -3.3 2.7 30.3 21 14FA L H >X S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.4 4,-0.5 0.959 111.9 48.4 -66.9 -50.7 0.3 3.9 30.5 22 14GA L H >< S+ 0 0 46 -4,-2.1 3,-1.2 1,-0.3 -2,-0.2 0.875 107.4 55.7 -58.7 -38.4 -0.5 7.1 32.4 23 14HA E H 3< S+ 0 0 135 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.740 104.0 55.9 -67.7 -20.7 -2.7 5.2 34.9 24 14IA S H << S+ 0 0 22 -3,-1.1 2,-1.5 -4,-0.8 -1,-0.3 0.571 85.6 85.0 -86.7 -10.4 0.3 3.0 35.7 25 14JA Y << 0 0 27 -3,-1.2 -1,-0.2 -4,-0.5 135,-0.0 -0.589 360.0 360.0 -92.7 74.2 2.5 5.9 36.6 26 14KA I 0 0 115 -2,-1.5 -1,-0.1 -3,-0.0 -3,-0.0 -0.498 360.0 360.0-125.9 360.0 1.4 6.3 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,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 125.8 4.5 -9.0 18.9 29 17 A V B -A 219 0A 11 190,-2.8 190,-1.4 1,-0.2 143,-0.1 -0.798 360.0 -0.2 -97.4 135.3 2.5 -11.7 20.7 30 18 A E S S+ 0 0 125 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.810 102.4 121.9 59.9 33.3 -1.0 -10.9 22.1 31 19 A G - 0 0 29 -3,-0.5 2,-0.3 152,-0.1 152,-0.2 -0.099 54.1-120.8-102.9-154.0 -0.8 -7.3 20.9 32 20 A S E -B 182 0B 49 150,-1.9 150,-2.5 -2,-0.1 2,-0.1 -0.948 34.4 -76.4-148.1 165.1 -3.1 -5.3 18.6 33 21 A D E -B 181 0B 101 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.429 51.4-122.2 -65.6 136.9 -2.9 -3.3 15.3 34 22 A A - 0 0 5 146,-2.7 2,-0.2 59,-0.1 -1,-0.1 -0.432 24.8-112.7 -77.3 155.0 -1.3 0.1 15.8 35 23 A E > - 0 0 55 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.493 46.9 -80.2 -82.5 158.6 -3.3 3.2 14.8 36 24 A I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.406 118.4 5.5 -60.9 129.9 -2.1 5.2 11.9 37 25 A G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.608 91.3 128.9 71.3 12.9 0.8 7.5 13.0 38 26 A M S < S+ 0 0 1 -3,-2.0 -2,-0.1 1,-0.3 -23,-0.1 0.832 82.5 21.6 -68.4 -35.3 0.8 5.9 16.5 39 27 A S > + 0 0 10 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.608 70.0 168.6-133.2 71.8 4.6 5.2 16.4 40 28 A P T 3 S+ 0 0 1 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.596 77.1 59.7 -62.0 -12.5 6.0 7.6 13.9 41 29 A W T 3 S+ 0 0 2 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.413 76.9 123.9 -94.1 -0.7 9.6 6.8 15.0 42 30 A Q E < -J 58 0C 2 -3,-2.3 49,-1.0 16,-0.2 2,-0.4 -0.402 42.5-168.8 -64.3 131.9 9.1 3.1 14.1 43 31 A V E -JK 57 90C 0 14,-2.3 14,-1.4 47,-0.2 2,-0.5 -0.966 13.4-149.1-126.3 139.7 11.8 1.9 11.7 44 32 A M E -JK 56 89C 0 45,-2.3 45,-2.6 -2,-0.4 2,-0.7 -0.940 9.4-146.6-108.4 127.1 12.0 -1.3 9.8 45 33 A L E -JK 55 88C 0 10,-2.9 9,-2.5 -2,-0.5 10,-1.3 -0.859 23.9-164.2 -91.1 116.6 15.4 -2.7 9.0 46 34 A F E -JK 53 87C 0 41,-3.0 41,-2.3 -2,-0.7 2,-0.4 -0.903 13.0-138.2-110.2 128.1 14.9 -4.4 5.6 47 35 A R E > -JK 52 86C 71 5,-2.4 5,-1.1 -2,-0.5 39,-0.2 -0.700 7.4-149.6 -84.2 132.5 17.4 -6.9 4.2 48 36 A K T 5S+ 0 0 35 37,-2.2 3,-0.3 -2,-0.4 -1,-0.1 0.975 76.6 54.6 -64.0 -59.0 18.1 -6.4 0.5 49 36AA S T 5S+ 0 0 101 1,-0.4 -1,-0.2 36,-0.4 2,-0.1 -0.947 121.9 16.8-132.4 113.9 18.8 -10.0 -0.5 50 37 A P T 5S- 0 0 78 0, 0.0 -1,-0.4 0, 0.0 2,-0.4 0.534 102.1-125.2 -81.6 150.4 16.7 -11.8 0.2 51 38 A Q T 5 + 0 0 56 -3,-0.3 2,-0.3 -2,-0.1 230,-0.3 -0.417 59.9 127.3 -59.1 113.8 14.1 -9.1 0.7 52 39 A E E < -J 47 0C 68 -5,-1.1 -5,-2.4 -2,-0.4 2,-0.5 -0.983 66.5 -74.2-162.6 169.2 12.8 -9.8 4.2 53 40 A L E +J 46 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.598 43.6 172.5 -73.7 121.4 12.2 -8.4 7.7 54 41 A L E - 0 0 16 -9,-2.5 2,-0.3 -2,-0.5 -8,-0.2 0.862 53.1 -51.5 -97.4 -47.2 15.5 -8.0 9.4 55 42 A b E -J 45 0C 3 -10,-1.3 -10,-2.9 169,-0.1 -1,-0.4 -0.977 50.1 -93.4-175.2 178.1 14.7 -6.1 12.6 56 43 A G E +J 44 0C 2 169,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.573 41.2 164.2-103.4 171.5 12.9 -3.2 14.2 57 44 A A E -J 43 0C 0 -14,-1.4 -14,-2.3 -2,-0.2 2,-0.3 -0.937 25.1-118.7-169.7-178.9 14.6 0.1 15.0 58 45 A S E -JL 42 66C 0 8,-2.1 8,-2.6 -2,-0.3 2,-0.6 -0.985 15.3-123.1-142.6 151.6 13.7 3.7 15.9 59 46 A L E + L 0 65C 0 -18,-2.0 86,-2.2 -2,-0.3 6,-0.2 -0.829 30.5 166.6 -94.8 117.8 14.2 7.2 14.5 60 47 A I - 0 0 22 4,-2.0 2,-0.3 -2,-0.6 5,-0.2 0.476 69.0 -3.5-109.3 -5.0 16.0 9.5 17.0 61 48 A S S S- 0 0 43 3,-1.1 -1,-0.2 85,-0.1 84,-0.1 -0.940 86.7 -83.8-167.4 177.8 16.9 12.3 14.6 62 49 A D S S+ 0 0 57 -2,-0.3 74,-2.2 1,-0.2 72,-0.0 0.674 129.4 24.8 -70.6 -14.3 16.6 13.2 10.9 63 50 A R S S+ 0 0 59 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.424 109.4 77.5-128.2 -2.0 19.8 11.2 10.3 64 51 A W E - M 0 131C 8 67,-0.2 -4,-2.0 65,-0.0 -3,-1.1 -0.931 47.9-171.8-121.6 140.4 20.2 8.7 13.1 65 52 A V E -LM 59 130C 0 65,-2.4 65,-2.2 -2,-0.4 2,-0.4 -0.986 12.1-149.7-127.1 132.9 18.5 5.3 13.8 66 53 A L E +LM 58 129C 0 -8,-2.6 -8,-2.1 -2,-0.4 2,-0.3 -0.822 28.3 146.2-104.3 139.7 18.8 3.3 16.9 67 54 A T E - M 0 128C 0 61,-2.5 61,-2.2 -2,-0.4 2,-0.4 -0.860 49.9 -72.1-153.5-174.4 18.6 -0.5 17.1 68 55 A A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.745 33.6-134.1 -91.1 137.7 19.9 -3.6 18.9 69 56 A A G >> S+ 0 0 0 -2,-0.4 4,-3.0 1,-0.3 3,-1.8 0.876 104.5 62.4 -56.8 -38.9 23.5 -4.6 18.2 70 57 A H G 34 S+ 0 0 12 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.650 89.8 69.5 -64.8 -13.7 22.4 -8.3 17.8 71 58 A b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.778 117.0 22.0 -71.1 -27.6 20.3 -7.2 14.8 72 59 A L T <4 S+ 0 0 0 -3,-1.8 9,-2.3 -4,-0.4 2,-0.5 0.750 131.2 35.2-107.8 -38.4 23.5 -6.5 12.9 73 60 A L E < +P 80 0D 36 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.951 57.3 133.9-130.1 116.8 26.2 -8.6 14.7 74 60AA Y E > > -P 79 0D 45 5,-2.8 3,-1.7 -2,-0.5 5,-1.6 -0.515 25.2-170.6-159.6 84.1 25.7 -12.1 16.3 75 60BA P G > 5S+ 0 0 47 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.784 81.2 67.8 -45.6 -41.0 28.3 -14.7 15.5 76 60CA P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.844 112.3 33.4 -54.7 -32.4 26.4 -17.7 17.0 77 60DA W G < 5S- 0 0 177 -3,-1.7 -3,-0.0 2,-0.1 0, 0.0 0.079 117.6-110.7-108.3 22.3 23.8 -17.4 14.3 78 60EA D T < 5 + 0 0 154 -3,-2.3 2,-0.5 1,-0.2 -5,-0.0 0.875 64.5 154.4 49.9 46.2 26.4 -16.3 11.6 79 60FA K E < +P 74 0D 43 -5,-1.6 -5,-2.8 2,-0.0 -1,-0.2 -0.916 6.8 143.8-107.6 123.7 24.9 -12.7 11.5 80 60GA N E -P 73 0D 117 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.471 22.9-178.0-158.1 73.7 27.3 -10.0 10.4 81 60HA F - 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