==== 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 22-APR-05 1ZGV . 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) . 12668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 62.6 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 . 77 26.9 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 . 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 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 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 0 113 0, 0.0 3,-1.0 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 7.1 10.4 18.6 19.1 2 1 A a T 3 + 0 0 41 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.082 360.0 21.5 -58.9 153.8 10.8 14.9 19.9 3 2 A G T 3 S+ 0 0 0 141,-2.5 236,-1.0 235,-0.2 2,-0.7 0.463 87.3 113.2 70.6 2.8 8.0 12.8 21.3 4 3 A L < - 0 0 35 -3,-1.0 -1,-0.1 140,-0.3 234,-0.1 -0.940 60.3-142.9-109.8 112.4 5.1 14.9 20.2 5 4 A R > > - 0 0 0 -2,-0.7 5,-1.9 1,-0.1 3,-1.7 -0.605 6.7-139.9 -80.8 127.5 3.1 13.0 17.6 6 5 A P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.873 103.1 42.6 -49.3 -44.6 1.6 15.0 14.7 7 6 A L T 3 5S+ 0 0 34 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.420 129.6 19.3 -87.5 0.6 -1.7 13.0 14.8 8 7 A F T X>>S+ 0 0 13 -3,-1.7 5,-2.4 29,-0.1 3,-2.0 0.429 124.5 29.5-129.7 -87.3 -2.1 12.9 18.6 9 8 A E G >45S+ 0 0 30 1,-0.3 3,-0.8 3,-0.2 -5,-0.1 0.857 120.0 53.9 -49.8 -42.3 -0.4 15.3 21.0 10 9 A K G 34 - 0 0 5 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.425 40.2 -96.3 -80.2 166.7 -4.7 7.1 21.3 16 14AA K T 3 S+ 0 0 103 1,-0.2 -1,-0.1 2,-0.1 4,-0.0 0.571 113.6 27.3 -67.0 -8.5 -6.9 4.4 22.6 17 14BA T T >> S+ 0 0 32 2,-0.1 3,-1.3 1,-0.0 4,-0.8 0.461 85.2 97.4-131.2 3.1 -4.6 3.0 25.3 18 14CA E H X> S+ 0 0 0 -3,-0.6 4,-2.1 1,-0.3 3,-0.5 0.797 78.1 67.1 -63.0 -25.8 -2.3 5.7 26.5 19 14DA R H 3> S+ 0 0 131 -4,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.849 93.6 59.7 -61.4 -33.3 -4.5 6.4 29.5 20 14EA E H <> S+ 0 0 49 -3,-1.3 4,-0.7 2,-0.2 -1,-0.2 0.863 106.3 47.8 -62.2 -36.2 -3.6 2.9 30.8 21 14FA L H XX S+ 0 0 0 -4,-0.8 3,-1.1 -3,-0.5 4,-0.5 0.964 113.0 45.7 -68.8 -52.7 0.0 4.1 30.9 22 14GA L H >< S+ 0 0 32 -4,-2.1 3,-1.1 1,-0.3 -2,-0.2 0.858 109.0 57.2 -60.1 -35.7 -0.7 7.3 32.6 23 14HA E H 3< S+ 0 0 121 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.727 100.6 57.7 -70.5 -19.4 -2.9 5.6 35.1 24 14IA S H << S+ 0 0 21 -3,-1.1 2,-1.7 -4,-0.7 -1,-0.2 0.614 81.8 87.2 -85.1 -11.1 -0.1 3.2 36.2 25 14JA Y << 0 0 27 -3,-1.1 -1,-0.2 -4,-0.5 136,-0.1 -0.317 360.0 360.0 -84.9 56.7 2.1 6.1 37.2 26 14KA I 0 0 117 -2,-1.7 -2,-0.1 -3,-0.1 135,-0.0 -0.066 360.0 360.0 -64.7 360.0 0.7 6.2 40.7 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 129.8 4.1 -9.1 19.6 29 17 A V B +A 219 0A 11 190,-2.8 190,-1.3 1,-0.2 143,-0.1 -0.879 360.0 1.8-104.1 128.8 2.0 -11.7 21.4 30 18 A E S S+ 0 0 130 -2,-0.5 -1,-0.2 141,-0.4 187,-0.2 0.843 101.3 129.5 66.2 34.8 -1.5 -10.7 22.8 31 19 A G - 0 0 26 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.378 51.0-124.3-105.1-172.4 -1.2 -7.2 21.3 32 20 A S E -B 182 0B 52 150,-2.4 150,-2.1 -2,-0.1 2,-0.1 -0.869 34.6 -80.2-132.0 166.1 -3.5 -5.2 19.2 33 21 A D E -B 181 0B 100 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.427 50.5-120.5 -66.6 137.0 -3.3 -3.4 15.8 34 22 A A - 0 0 7 146,-2.7 2,-0.2 59,-0.1 -1,-0.1 -0.411 21.7-117.1 -77.0 155.6 -1.7 -0.0 16.0 35 23 A E > - 0 0 62 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.613 44.9 -84.4 -87.4 154.1 -3.5 3.1 15.0 36 24 A I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.334 114.9 7.2 -58.8 134.7 -2.1 5.1 12.1 37 25 A G T 3 S+ 0 0 12 55,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.543 90.0 125.2 69.8 8.3 0.6 7.5 13.3 38 26 A M S < S+ 0 0 1 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.765 84.8 22.6 -69.1 -27.8 0.6 6.0 16.8 39 27 A S > + 0 0 11 -4,-0.3 3,-2.1 102,-0.1 -1,-0.3 -0.556 68.0 168.3-139.8 71.2 4.3 5.3 16.8 40 28 A P T 3 S+ 0 0 1 0, 0.0 103,-2.0 0, 0.0 51,-0.1 0.535 77.3 60.2 -63.3 -6.5 5.9 7.7 14.1 41 29 A W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.468 75.5 118.4 -98.5 -5.0 9.4 6.7 15.4 42 30 A Q E < -J 58 0C 3 -3,-2.1 49,-0.9 16,-0.2 50,-0.4 -0.436 45.1-169.4 -66.5 131.2 9.0 3.0 14.6 43 31 A V E -JK 57 90C 0 14,-2.5 14,-1.2 -2,-0.2 2,-0.5 -0.932 14.3-144.3-124.0 146.4 11.6 1.8 12.1 44 32 A M E -JK 56 89C 0 45,-2.0 45,-2.7 -2,-0.3 2,-0.7 -0.947 9.9-144.4-112.7 127.4 11.8 -1.5 10.2 45 33 A L E -JK 55 88C 0 10,-2.8 9,-2.9 -2,-0.5 10,-0.9 -0.837 25.6-167.1 -89.2 119.9 15.2 -3.0 9.5 46 34 A F E -JK 53 87C 0 41,-3.1 41,-2.3 -2,-0.7 2,-0.4 -0.936 14.8-140.7-117.7 129.6 14.9 -4.6 6.1 47 35 A R E > -JK 52 86C 81 5,-3.1 5,-1.4 -2,-0.5 39,-0.2 -0.689 8.1-147.6 -86.5 136.2 17.3 -7.0 4.5 48 36 A K T 5S+ 0 0 33 37,-1.8 3,-0.1 -2,-0.4 -1,-0.1 0.958 76.3 55.6 -67.8 -54.4 17.9 -6.6 0.7 49 36AA S T 5S+ 0 0 97 1,-0.4 -1,-0.2 36,-0.3 2,-0.1 -0.930 121.1 16.5-138.3 113.8 18.5 -10.2 -0.3 50 37 A P T 5S- 0 0 80 0, 0.0 2,-0.4 0, 0.0 -1,-0.4 0.562 105.2-119.9 -75.6 158.6 16.5 -12.0 0.3 51 38 A Q T 5 + 0 0 56 -2,-0.1 2,-0.3 -3,-0.1 230,-0.3 -0.491 59.3 137.4 -63.7 118.1 13.9 -9.3 1.0 52 39 A E E < -J 47 0C 67 -5,-1.4 -5,-3.1 -2,-0.4 2,-0.5 -0.990 59.0 -96.4-165.1 156.1 12.9 -9.8 4.6 53 40 A L E +J 46 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.628 36.3 172.7 -77.0 121.3 12.2 -8.2 8.0 54 41 A L E - 0 0 26 -9,-2.9 2,-0.3 -2,-0.5 169,-0.2 0.896 53.7 -41.3 -93.5 -54.2 15.3 -8.3 10.2 55 42 A b E -J 45 0C 4 -10,-0.9 -10,-2.8 169,-0.1 -1,-0.3 -0.936 53.5 -92.3-161.5-178.9 14.3 -6.3 13.3 56 43 A G E +J 44 0C 2 169,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.510 41.0 167.3 -99.3 171.9 12.6 -3.2 14.8 57 44 A A E -J 43 0C 0 -14,-1.2 -14,-2.5 -2,-0.2 2,-0.3 -0.944 23.8-120.6-170.1 177.5 14.4 0.0 15.5 58 45 A S E -JL 42 66C 0 8,-2.5 8,-3.0 -2,-0.3 2,-0.6 -0.992 12.9-126.2-141.4 149.0 13.6 3.6 16.4 59 46 A L E + L 0 65C 0 -18,-2.2 86,-2.1 -2,-0.3 6,-0.2 -0.815 27.6 169.3 -94.0 119.3 14.1 7.1 14.9 60 47 A I - 0 0 21 4,-1.9 2,-0.3 -2,-0.6 5,-0.1 0.380 69.4 -7.0-110.5 0.4 15.8 9.5 17.4 61 48 A S S S- 0 0 32 3,-0.9 -1,-0.2 85,-0.1 84,-0.1 -0.937 85.8 -83.4-174.9 177.0 16.6 12.3 15.0 62 49 A D S S+ 0 0 68 -2,-0.3 74,-2.1 1,-0.2 72,-0.1 0.652 128.3 31.9 -72.1 -11.8 16.5 13.1 11.3 63 50 A R S S+ 0 0 37 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.632 109.2 68.6-117.4 -21.3 19.8 11.3 10.8 64 51 A W E - M 0 131C 4 67,-0.2 -4,-1.9 65,-0.0 -3,-0.9 -0.852 48.4-169.2-117.1 144.6 20.0 8.6 13.5 65 52 A V E -LM 59 130C 0 65,-2.2 65,-2.1 -2,-0.4 2,-0.4 -0.973 13.2-149.2-125.0 135.9 18.3 5.2 14.2 66 53 A L E +LM 58 129C 0 -8,-3.0 -8,-2.5 -2,-0.4 2,-0.3 -0.868 30.1 142.4-108.6 138.8 18.6 3.2 17.4 67 54 A T E - M 0 128C 0 61,-2.2 61,-2.4 -2,-0.4 2,-0.4 -0.912 50.5 -67.7-157.7-177.7 18.4 -0.6 17.5 68 55 A A > - 0 0 0 -12,-0.4 3,-1.7 -2,-0.3 4,-0.5 -0.677 31.7-138.3 -87.2 135.0 19.8 -3.7 19.2 69 56 A A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.3 3,-1.7 0.876 101.6 63.5 -57.0 -39.7 23.4 -4.8 18.5 70 57 A H G 34 S+ 0 0 21 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.593 89.7 68.4 -66.2 -7.1 22.4 -8.4 18.2 71 58 A b G <4 S+ 0 0 1 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.776 115.7 25.2 -78.5 -27.1 20.2 -7.5 15.1 72 59 A L T <4 S+ 0 0 0 -3,-1.7 9,-2.3 -4,-0.5 2,-0.5 0.818 129.3 35.0-102.2 -43.4 23.4 -6.8 13.2 73 60 A L E < +P 80 0D 38 -4,-2.7 -1,-0.2 7,-0.2 7,-0.2 -0.941 56.5 137.9-125.1 115.3 26.1 -8.9 14.9 74 60AA Y E > > -P 79 0D 52 5,-2.9 3,-2.0 -2,-0.5 5,-1.7 -0.557 24.5-170.0-154.0 82.7 25.6 -12.3 16.5 75 60BA P G > 5S+ 0 0 48 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.773 80.7 69.3 -43.5 -39.9 28.5 -14.8 15.8 76 60CA P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.831 111.9 31.8 -54.9 -31.3 26.6 -17.8 17.2 77 60DA W G < 5S- 0 0 176 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.076 116.5-111.6-110.0 21.1 24.2 -17.7 14.2 78 60EA D T < 5 + 0 0 151 -3,-2.2 2,-0.6 1,-0.2 -5,-0.0 0.823 64.2 156.0 51.8 37.5 26.8 -16.3 11.8 79 60FA K E < +P 74 0D 48 -5,-1.7 -5,-2.9 -9,-0.1 -1,-0.2 -0.836 4.1 145.5 -97.6 121.7 25.0 -13.0 11.6 80 60GA N E -P 73 0D 108 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.586 21.2-177.6-156.7 87.3 27.2 -10.0 10.7 81 60HA F - 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