==== 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 01-OCT-04 1XM1 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.FRIEDRICH,W.BODE,A.SCHWIENHORST . 294 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13461.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 63.6 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 26.2 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 . 1 0.3 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 . 27 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.2 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 1 0 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 1BA A 0 0 131 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -22.5 15.1 20.6 15.5 2 1AA D > + 0 0 73 144,-0.1 3,-0.9 3,-0.0 145,-0.1 0.051 360.0 139.0-111.6 21.2 18.5 19.6 16.8 3 1 A a T 3 + 0 0 27 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.234 55.1 24.1 -70.3 153.7 18.0 16.0 16.0 4 2 A G T 3 S+ 0 0 0 141,-2.4 243,-1.5 242,-0.2 2,-0.6 0.517 90.4 112.8 73.5 5.5 20.6 13.7 14.5 5 3 A L < - 0 0 31 -3,-0.9 -1,-0.1 140,-0.4 241,-0.1 -0.912 59.4-145.8-113.8 103.6 23.5 15.7 15.8 6 4 A R > > - 0 0 0 -2,-0.6 5,-2.7 1,-0.1 3,-1.2 -0.477 9.4-137.8 -74.3 134.9 25.4 13.9 18.5 7 5 A P T 3 5S+ 0 0 11 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.883 104.1 42.8 -53.7 -45.0 27.0 15.9 21.3 8 6 A L T 3 5S+ 0 0 29 133,-0.5 31,-0.1 30,-0.3 -2,-0.1 0.422 129.8 19.6 -86.9 -0.2 30.3 13.9 21.2 9 7 A F T X>>S+ 0 0 13 -3,-1.2 5,-2.4 29,-0.1 3,-1.2 0.402 128.3 24.2-129.6 -90.4 30.6 13.9 17.5 10 8 A E G >45S+ 0 0 32 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.879 119.9 59.2 -48.1 -47.0 28.8 16.2 15.1 11 9 A K G 34> S+ 0 0 45 2,-0.1 3,-1.7 1,-0.1 4,-0.7 0.381 84.8 103.1-131.0 5.5 33.1 3.9 10.7 19 14CA E H >> S+ 0 0 14 -3,-0.5 4,-1.6 1,-0.3 3,-0.6 0.790 77.5 65.8 -61.1 -26.2 30.8 6.7 9.6 20 14DA R H 3> S+ 0 0 127 -4,-0.4 4,-2.5 1,-0.2 -1,-0.3 0.804 91.0 64.9 -63.1 -28.4 33.0 7.2 6.6 21 14EA E H <> S+ 0 0 47 -3,-1.7 4,-0.7 1,-0.2 -1,-0.2 0.858 103.0 47.2 -61.6 -35.5 31.9 3.7 5.4 22 14FA L H XX S+ 0 0 0 -4,-0.7 3,-0.8 -3,-0.6 4,-0.7 0.934 111.2 49.2 -70.6 -48.1 28.4 5.0 5.0 23 14GA L H >< S+ 0 0 85 -4,-1.6 3,-1.3 1,-0.3 -2,-0.2 0.906 106.7 56.4 -59.2 -42.3 29.3 8.1 3.2 24 14HA E H 3< S+ 0 0 144 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.786 105.4 53.1 -62.0 -24.2 31.4 6.2 0.8 25 14IA S H << S+ 0 0 24 -3,-0.8 2,-1.9 -4,-0.7 -1,-0.3 0.606 80.2 99.0 -85.3 -13.5 28.4 4.1 -0.1 26 14JA Y << 0 0 20 -3,-1.3 -1,-0.1 -4,-0.7 135,-0.1 -0.559 360.0 360.0 -79.3 83.9 26.2 7.0 -0.9 27 14KA I 0 0 173 -2,-1.9 -1,-0.3 0, 0.0 -2,-0.1 0.945 360.0 360.0 80.5 360.0 26.7 6.8 -4.6 28 ! 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 29 16 A I 0 0 1 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 128.2 24.1 -7.9 16.5 30 17 A V B -A 227 0A 7 197,-3.5 197,-1.5 1,-0.2 143,-0.1 -0.883 360.0 -1.4-103.9 133.3 26.2 -10.6 14.7 31 18 A E S S+ 0 0 106 141,-0.6 -1,-0.2 -2,-0.5 194,-0.2 0.790 103.2 117.6 63.0 30.8 29.6 -9.8 13.4 32 19 A G - 0 0 29 -3,-0.3 2,-0.3 195,-0.1 159,-0.2 -0.033 54.2-124.5-102.7-150.0 29.5 -6.2 14.5 33 20 A S E -B 190 0B 61 157,-1.9 157,-2.9 -2,-0.1 2,-0.2 -0.965 32.9 -63.5-156.0 170.2 31.7 -4.4 17.0 34 21 A D E -B 189 0B 108 -2,-0.3 155,-0.2 155,-0.2 2,-0.1 -0.401 51.6-127.3 -62.5 125.5 31.8 -2.3 20.1 35 22 A A - 0 0 6 153,-2.6 2,-0.1 -2,-0.2 -1,-0.1 -0.421 23.4-115.6 -69.4 146.9 30.0 1.0 19.7 36 23 A E > - 0 0 41 1,-0.1 3,-1.7 -2,-0.1 4,-0.3 -0.430 44.4 -81.3 -77.3 162.3 32.0 4.1 20.7 37 24 A I T 3 S+ 0 0 101 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.436 115.7 3.4 -65.7 129.4 30.8 6.3 23.6 38 25 A G T 3 S+ 0 0 11 -2,-0.2 -30,-0.3 55,-0.1 -1,-0.3 0.518 91.6 126.9 75.4 3.3 28.0 8.6 22.6 39 26 A M S < S+ 0 0 5 -3,-1.7 -2,-0.1 1,-0.3 -33,-0.1 0.778 82.8 26.4 -63.2 -27.1 28.0 7.1 19.1 40 27 A S > + 0 0 14 -4,-0.3 3,-2.8 1,-0.1 -1,-0.3 -0.429 67.2 167.3-137.6 62.2 24.2 6.4 19.3 41 28 A P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.1 0.594 78.5 59.0 -50.6 -17.8 22.7 8.9 21.8 42 29 A W T 3 S+ 0 0 3 101,-0.2 18,-2.2 103,-0.1 2,-0.3 0.419 77.0 123.9 -93.3 -0.4 19.2 7.9 20.6 43 30 A Q E < -J 59 0C 3 -3,-2.8 49,-0.9 16,-0.2 50,-0.5 -0.443 41.0-169.7 -69.2 127.7 19.6 4.3 21.6 44 31 A V E -JK 58 91C 0 14,-2.4 14,-1.2 -2,-0.3 2,-0.6 -0.920 16.4-148.2-122.3 143.0 17.0 2.9 23.9 45 32 A M E -JK 57 90C 0 45,-2.4 45,-3.0 -2,-0.4 2,-0.6 -0.939 11.9-146.0-108.3 117.1 16.6 -0.2 25.9 46 33 A L E -JK 56 89C 0 10,-2.5 9,-2.5 -2,-0.6 10,-1.1 -0.738 27.0-162.8 -77.9 122.8 13.2 -1.6 26.5 47 34 A F E -JK 54 88C 0 41,-3.7 41,-1.5 -2,-0.6 2,-0.4 -0.939 16.1-138.5-119.4 131.7 13.4 -3.1 29.9 48 35 A R E > -JK 53 87C 58 5,-2.7 5,-1.1 -2,-0.5 39,-0.2 -0.722 10.6-145.3 -83.8 127.3 11.1 -5.6 31.6 49 36 A K T > 5S+ 0 0 41 37,-2.2 3,-0.5 -2,-0.4 -1,-0.1 0.922 77.8 50.1 -56.2 -48.8 10.4 -4.9 35.3 50 36AA S T 3 5S+ 0 0 98 1,-0.5 -1,-0.2 36,-0.3 2,-0.1 -0.938 118.1 18.0-156.2 127.4 10.3 -8.6 36.3 51 37 A P T 3 5S- 0 0 80 0, 0.0 -1,-0.5 0, 0.0 -3,-0.2 0.423 105.5-123.4 -71.1 133.0 12.1 -10.7 35.8 52 38 A Q T < 5 + 0 0 57 -3,-0.5 236,-0.3 -2,-0.1 2,-0.3 -0.251 58.6 131.4 -48.7 113.2 14.4 -7.8 35.1 53 39 A E E < -J 48 0C 75 -5,-1.1 -5,-2.7 -2,-0.1 2,-0.5 -0.974 61.3 -87.1-158.7 165.9 15.6 -8.4 31.5 54 40 A L E +J 47 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.732 35.5 175.2 -84.9 123.7 16.1 -6.8 28.2 55 41 A L E - 0 0 18 -9,-2.5 2,-0.3 -2,-0.5 176,-0.2 0.888 56.6 -36.6 -90.5 -46.8 13.1 -7.0 25.9 56 42 A b E -J 46 0C 0 -10,-1.1 -10,-2.5 176,-0.1 -1,-0.3 -0.932 54.1 -93.4-163.3-179.3 14.1 -5.0 23.0 57 43 A G E +J 45 0C 1 176,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.549 42.4 165.6-100.7 171.7 15.9 -2.1 21.4 58 44 A A E -J 44 0C 0 -14,-1.2 -14,-2.4 -2,-0.2 2,-0.3 -0.941 24.0-118.5-168.9-177.5 14.3 1.3 20.7 59 45 A S E -JL 43 67C 0 8,-2.2 8,-3.1 -2,-0.3 2,-0.6 -1.000 13.6-127.0-147.3 145.3 15.0 4.9 19.8 60 46 A L E + L 0 66C 0 -18,-2.2 86,-2.3 -2,-0.3 6,-0.2 -0.779 27.3 167.8 -90.4 120.3 14.5 8.3 21.1 61 47 A I - 0 0 24 4,-2.6 2,-0.3 -2,-0.6 5,-0.2 0.387 69.8 -9.9-112.5 -0.2 12.8 10.7 18.7 62 48 A S S S- 0 0 34 3,-0.9 -1,-0.2 85,-0.1 84,-0.1 -0.926 88.1 -77.8-174.4-178.2 12.0 13.6 21.1 63 49 A D S S+ 0 0 70 -2,-0.3 74,-2.1 1,-0.2 72,-0.1 0.667 129.9 25.7 -74.5 -10.2 12.1 14.2 24.9 64 50 A R S S+ 0 0 62 72,-0.2 69,-2.9 1,-0.1 2,-0.5 0.458 108.3 79.2-126.1 -4.0 8.9 12.3 25.4 65 51 A W E - M 0 132C 18 67,-0.2 -4,-2.6 65,-0.0 -3,-0.9 -0.937 46.8-174.4-121.4 130.5 8.6 9.8 22.5 66 52 A V E -LM 60 131C 1 65,-2.5 65,-2.2 -2,-0.5 2,-0.3 -0.963 13.7-149.1-118.2 128.4 10.3 6.5 21.9 67 53 A L E +LM 59 130C 0 -8,-3.1 -8,-2.2 -2,-0.4 2,-0.3 -0.737 29.2 142.2 -97.6 145.2 10.0 4.5 18.7 68 54 A T E - M 0 129C 0 61,-2.4 61,-2.5 -2,-0.3 2,-0.3 -0.932 49.4 -67.5-161.9-176.6 10.2 0.8 18.5 69 55 A A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.680 32.4-137.5 -86.3 137.4 8.9 -2.4 16.8 70 56 A A G >> S+ 0 0 0 -2,-0.3 4,-2.5 1,-0.3 3,-2.5 0.910 102.7 63.2 -59.7 -39.8 5.3 -3.4 17.4 71 57 A H G 34 S+ 0 0 16 1,-0.3 -1,-0.3 2,-0.2 162,-0.0 0.628 90.8 68.9 -62.4 -11.5 6.3 -7.1 17.9 72 58 A b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.750 115.9 23.3 -73.0 -26.0 8.3 -6.0 20.9 73 59 A L T <4 S+ 0 0 0 -3,-2.5 9,-1.3 -4,-0.4 2,-0.4 0.663 130.4 34.7-110.7 -28.6 5.0 -5.2 22.7 74 60 A L E < +P 81 0D 36 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.920 56.0 138.5-138.8 109.0 2.4 -7.4 20.9 75 60AA Y E > > -P 80 0D 44 5,-3.6 3,-2.2 -2,-0.4 5,-1.6 -0.530 22.1-173.6-149.7 79.2 3.0 -10.8 19.5 76 60BA P G > 5S+ 0 0 48 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.710 81.0 68.1 -43.4 -33.9 0.2 -13.4 20.2 77 60CA P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.871 110.8 34.0 -60.4 -33.4 2.1 -16.3 18.7 78 60DA W G < 5S- 0 0 168 -3,-2.2 3,-0.1 2,-0.1 -3,-0.0 0.099 117.8-108.4-105.9 21.0 4.6 -16.1 21.6 79 60EA D T < 5 + 0 0 153 -3,-1.6 2,-0.6 1,-0.2 -5,-0.0 0.853 68.2 153.9 53.5 38.8 2.0 -15.0 24.1 80 60FA K E < +P 75 0D 48 -5,-1.6 -5,-3.6 1,-0.1 -1,-0.2 -0.900 7.0 139.3-104.4 116.8 3.5 -11.6 24.2 81 60GA N E -P 74 0D 120 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.360 28.0-171.9-153.9 66.7 1.2 -8.7 25.1 82 60HA F - 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