==== 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 21-APR-05 1ZGI . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.Z.DENG,D.R.MCMASTERS,P.M.RABBAT,P.D.WILLIAMS,C.A.COBURN,Y. . 286 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12833.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 61.9 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 26.6 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 . 22 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.8 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 0 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 . 3 5 1 3 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 0 113 0, 0.0 3,-1.1 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 -15.0 10.2 18.7 19.2 2 1 A a T 3 + 0 0 40 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.002 360.0 23.7 -54.7 157.4 10.8 15.0 19.9 3 2 A G T 3 S+ 0 0 0 141,-2.3 236,-1.0 235,-0.2 2,-0.7 0.482 88.0 114.7 66.2 3.7 8.1 12.7 21.4 4 3 A L < - 0 0 37 -3,-1.1 -1,-0.1 140,-0.3 234,-0.1 -0.934 60.4-141.5-109.2 114.0 5.2 14.8 20.2 5 4 A R > > - 0 0 0 -2,-0.7 5,-1.9 1,-0.1 3,-1.8 -0.606 5.5-141.3 -80.7 126.4 3.1 12.9 17.7 6 5 A P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.884 102.7 41.2 -49.1 -46.9 1.6 14.9 14.7 7 6 A L T 3 5S+ 0 0 33 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.373 130.5 20.7 -88.4 5.4 -1.7 12.9 14.8 8 7 A F T X >S+ 0 0 16 -3,-1.8 5,-3.0 29,-0.1 3,-1.3 0.403 126.0 26.3-131.2 -85.2 -2.1 12.9 18.6 9 8 A E G > 5S+ 0 0 29 1,-0.3 3,-1.9 3,-0.2 -5,-0.1 0.911 119.9 55.4 -51.5 -50.6 -0.3 15.3 21.0 10 9 A K G 3 - 0 0 2 -2,-0.4 3,-0.6 1,-0.1 4,-0.4 -0.239 40.2 -97.4 -69.3 164.2 -4.6 7.0 21.2 16 14AA K T 3 S+ 0 0 103 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.587 114.1 27.3 -62.9 -14.2 -6.9 4.3 22.6 17 14BA T T >> S+ 0 0 33 2,-0.1 3,-1.7 1,-0.1 4,-0.7 0.420 84.9 100.0-129.1 2.8 -4.7 2.9 25.3 18 14CA E H X> S+ 0 0 7 -3,-0.6 4,-1.9 1,-0.3 3,-0.9 0.834 77.0 66.5 -58.5 -31.7 -2.3 5.6 26.4 19 14DA R H 3> S+ 0 0 141 -4,-0.4 4,-2.2 1,-0.3 -1,-0.3 0.769 92.1 62.0 -60.4 -26.1 -4.5 6.3 29.4 20 14EA E H <> S+ 0 0 45 -3,-1.7 4,-0.6 2,-0.2 -1,-0.3 0.857 104.6 48.3 -67.8 -34.8 -3.5 2.8 30.7 21 14FA L H XX S+ 0 0 0 -3,-0.9 3,-1.3 -4,-0.7 4,-0.7 0.967 112.2 46.5 -67.8 -54.2 0.1 4.0 30.8 22 14GA L H >< S+ 0 0 40 -4,-1.9 3,-0.9 1,-0.3 -2,-0.2 0.860 107.9 57.7 -58.1 -37.6 -0.7 7.2 32.6 23 14HA E H 3< S+ 0 0 120 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.702 102.5 55.1 -68.8 -17.4 -2.9 5.4 35.1 24 14IA S H << S+ 0 0 20 -3,-1.3 2,-2.0 -4,-0.6 -1,-0.2 0.621 84.0 85.1 -89.3 -14.6 -0.0 3.1 36.1 25 14JA Y << 0 0 26 -3,-0.9 -1,-0.2 -4,-0.7 136,-0.1 -0.475 360.0 360.0 -84.6 67.1 2.2 6.1 37.0 26 14KA I 0 0 115 -2,-2.0 -2,-0.1 -3,-0.1 -3,-0.0 -0.092 360.0 360.0 -72.2 360.0 0.7 6.2 40.5 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,-0.4 0.000 360.0 360.0 360.0 130.0 4.3 -9.1 19.5 29 17 A V B +A 219 0A 10 190,-2.7 190,-1.3 1,-0.2 143,-0.1 -0.851 360.0 0.7-103.4 133.5 2.2 -11.7 21.3 30 18 A E S S+ 0 0 127 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.801 100.4 131.0 61.9 31.3 -1.3 -10.8 22.6 31 19 A G - 0 0 29 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.264 50.4-123.7 -99.7-169.7 -1.0 -7.2 21.3 32 20 A S E -B 182 0B 51 150,-2.6 150,-2.4 -2,-0.1 2,-0.1 -0.868 35.5 -79.3-132.5 167.0 -3.5 -5.2 19.3 33 21 A D E -B 181 0B 93 -2,-0.3 148,-0.2 148,-0.2 2,-0.2 -0.445 48.1-122.0 -68.5 137.9 -3.3 -3.3 16.0 34 22 A A - 0 0 6 146,-2.8 2,-0.1 -2,-0.1 146,-0.1 -0.541 22.2-119.8 -80.0 146.0 -1.6 0.1 16.1 35 23 A E > - 0 0 59 -2,-0.2 3,-1.7 1,-0.1 4,-0.3 -0.438 44.7 -83.3 -78.4 160.3 -3.5 3.2 15.1 36 24 A I T 3 S+ 0 0 84 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.418 116.5 10.8 -65.8 138.3 -2.1 5.2 12.2 37 25 A G T 3 S+ 0 0 12 55,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.587 89.9 125.9 70.1 9.6 0.6 7.6 13.4 38 26 A M S < S+ 0 0 1 -3,-1.7 -2,-0.1 1,-0.3 -23,-0.1 0.840 84.0 20.2 -68.8 -34.0 0.7 5.9 16.8 39 27 A S > + 0 0 10 -4,-0.3 3,-2.6 1,-0.1 -1,-0.3 -0.557 67.6 169.4-135.7 71.5 4.4 5.3 16.7 40 28 A P T 3 S+ 0 0 1 0, 0.0 103,-1.9 0, 0.0 51,-0.1 0.561 79.4 58.3 -61.2 -7.8 5.9 7.7 14.1 41 29 A W T 3 S+ 0 0 2 101,-0.2 18,-1.8 103,-0.1 2,-0.2 0.468 75.8 119.7 -98.3 -6.0 9.4 6.7 15.4 42 30 A Q E < -J 58 0C 3 -3,-2.6 49,-0.9 16,-0.2 2,-0.3 -0.423 46.0-168.1 -63.8 128.6 9.0 3.0 14.7 43 31 A V E -JK 57 90C 0 14,-2.6 14,-1.1 -2,-0.2 2,-0.5 -0.913 14.0-143.0-121.0 147.9 11.6 1.9 12.2 44 32 A M E -JK 56 89C 0 45,-2.0 45,-2.6 -2,-0.3 2,-0.7 -0.952 7.1-147.7-113.5 124.5 11.9 -1.3 10.2 45 33 A L E -JK 55 88C 0 10,-3.1 9,-2.8 -2,-0.5 10,-0.9 -0.839 25.9-167.2 -89.0 119.5 15.3 -2.9 9.6 46 34 A F E -JK 53 87C 0 41,-3.0 41,-2.0 -2,-0.7 2,-0.4 -0.936 16.1-138.9-118.2 131.2 14.9 -4.6 6.2 47 35 A R E > -JK 52 86C 81 5,-3.2 5,-1.2 -2,-0.4 39,-0.2 -0.698 8.0-155.7 -86.9 133.1 17.2 -7.1 4.5 48 36 A K T 5S+ 0 0 41 37,-1.7 -1,-0.2 -2,-0.4 38,-0.1 0.995 74.2 58.2 -70.4 -65.7 17.9 -6.6 0.8 49 36AA S T 5S+ 0 0 101 36,-0.3 -1,-0.2 1,-0.2 2,-0.1 -0.901 124.6 14.0-115.8 105.4 18.9 -10.1 -0.4 50 37 A P T 5S- 0 0 81 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.623 103.9-120.1 -81.1 167.5 16.6 -11.9 0.3 51 38 A Q T 5 + 0 0 57 -2,-0.1 2,-0.3 230,-0.1 230,-0.3 -0.615 58.7 131.7 -76.0 109.9 13.9 -9.3 1.1 52 39 A E E < -J 47 0C 72 -5,-1.2 -5,-3.2 -2,-0.8 2,-0.5 -0.992 61.6 -92.6-156.8 160.5 12.8 -9.8 4.7 53 40 A L E +J 46 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.646 36.9 174.1 -76.6 121.2 12.1 -8.2 8.1 54 41 A L E - 0 0 22 -9,-2.8 2,-0.3 -2,-0.5 169,-0.3 0.908 54.4 -43.1 -91.8 -57.9 15.3 -8.3 10.2 55 42 A b E -J 45 0C 5 -10,-0.9 -10,-3.1 169,-0.1 -1,-0.3 -0.946 53.5 -89.9-161.0 178.7 14.3 -6.2 13.3 56 43 A G E +J 44 0C 1 169,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.395 41.3 168.9 -91.6 173.7 12.6 -3.2 14.8 57 44 A A E -J 43 0C 0 -14,-1.1 -14,-2.6 -2,-0.1 2,-0.3 -0.952 22.7-121.4-171.4 175.6 14.4 0.1 15.4 58 45 A S E -JL 42 66C 0 8,-2.2 8,-2.9 -2,-0.3 2,-0.6 -0.994 12.2-128.4-141.4 147.9 13.6 3.7 16.3 59 46 A L E + L 0 65C 0 -18,-1.8 86,-2.1 -2,-0.3 6,-0.2 -0.810 28.1 167.6 -93.0 119.0 14.2 7.2 14.9 60 47 A I - 0 0 23 4,-2.0 2,-0.3 -2,-0.6 5,-0.1 0.405 69.8 -2.2-112.2 0.6 15.8 9.6 17.4 61 48 A S S S- 0 0 33 3,-0.9 -1,-0.2 85,-0.1 75,-0.1 -0.930 87.9 -84.6-170.8 175.9 16.7 12.4 15.0 62 49 A D S S+ 0 0 75 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.693 129.0 28.7 -70.2 -14.3 16.4 13.1 11.3 63 50 A R S S+ 0 0 58 72,-0.2 69,-2.7 215,-0.1 2,-0.4 0.508 108.4 76.9-122.6 -8.2 19.7 11.3 10.7 64 51 A W E - M 0 131C 9 67,-0.2 -4,-2.0 65,-0.0 -3,-0.9 -0.893 46.6-172.5-118.8 141.0 20.0 8.6 13.5 65 52 A V E -LM 59 130C 0 65,-2.2 65,-2.3 -2,-0.4 2,-0.4 -0.978 11.7-152.9-125.3 135.2 18.3 5.3 14.1 66 53 A L E +LM 58 129C 0 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.3 -0.894 27.3 145.9-110.5 135.9 18.7 3.2 17.3 67 54 A T E - M 0 128C 0 61,-2.2 61,-2.0 -2,-0.4 2,-0.4 -0.883 51.0 -70.1-152.5-177.3 18.4 -0.6 17.5 68 55 A A > - 0 0 0 -12,-0.4 3,-1.8 -2,-0.3 4,-0.4 -0.699 35.3-136.9 -85.4 132.9 19.7 -3.7 19.2 69 56 A A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.3 3,-1.3 0.791 100.8 65.3 -59.3 -29.3 23.3 -4.7 18.4 70 57 A H G 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.620 87.9 70.4 -72.5 -7.5 22.4 -8.4 18.1 71 58 A b G <4 S+ 0 0 1 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.780 115.2 24.2 -74.0 -27.3 20.2 -7.4 15.0 72 59 A L T <4 S+ 0 0 0 -3,-1.3 9,-2.4 -4,-0.4 2,-0.5 0.797 129.8 34.1-105.2 -41.9 23.5 -6.7 13.2 73 60 A L E < +P 80 0D 34 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.952 56.8 136.4-127.4 117.0 26.1 -8.8 14.9 74 60AA Y E > > -P 79 0D 47 5,-3.3 3,-2.2 -2,-0.5 5,-1.8 -0.546 24.9-170.5-156.9 82.5 25.6 -12.2 16.5 75 60BA P G > 5S+ 0 0 50 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.763 78.9 74.5 -45.3 -37.2 28.4 -14.7 15.7 76 60CA P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.778 111.3 29.8 -52.6 -25.6 26.5 -17.7 17.2 77 60DA W G < 5S- 0 0 167 -3,-2.2 3,-0.1 2,-0.1 -3,-0.0 -0.073 115.9-110.0-122.5 31.4 24.3 -17.6 14.1 78 60EA D T < 5 + 0 0 153 -3,-2.6 2,-0.6 1,-0.2 -5,-0.0 0.734 65.8 156.8 45.1 28.2 27.0 -16.2 11.7 79 60FA K E < +P 74 0D 49 -5,-1.8 -5,-3.3 -9,-0.1 -1,-0.2 -0.744 2.3 143.0 -87.3 118.7 25.0 -13.0 11.7 80 60GA N E -P 73 0D 110 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.649 23.0-176.0-157.5 92.2 27.2 -10.1 10.7 81 60HA F - 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