==== 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 02-OCT-97 1AWF . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.JHOTI,A.CLEASBY,A.WONACOTT . 295 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13295.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 64.1 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 . 79 26.8 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 . 1 0.3 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 . 29 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.4 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 1 0 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 . 5 4 0 3 4 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 1BL A 0 0 122 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -77.4 8.7 53.9 51.1 2 1AL D > + 0 0 69 144,-0.0 3,-1.6 2,-0.0 145,-0.1 0.280 360.0 137.2-102.3 17.7 11.9 52.5 52.5 3 1 L a T 3 + 0 0 30 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.147 64.9 19.4 -53.5 142.8 10.9 49.0 51.8 4 2 L G T 3 S+ 0 0 0 141,-2.9 243,-1.7 1,-0.2 2,-0.6 0.567 91.7 111.9 79.1 3.1 13.4 46.7 50.3 5 3 L L < - 0 0 33 -3,-1.6 -1,-0.2 140,-0.2 241,-0.1 -0.916 62.3-139.4-111.5 111.7 16.5 48.7 51.4 6 4 L R > > - 0 0 0 -2,-0.6 5,-1.9 1,-0.1 3,-1.5 -0.549 6.3-137.8 -81.9 132.6 18.4 46.9 54.0 7 5 L P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.878 104.2 39.8 -44.6 -47.9 19.9 48.8 56.9 8 6 L L T 3 5S+ 0 0 36 133,-0.5 31,-0.1 30,-0.3 -2,-0.1 0.524 129.4 23.3 -85.9 -3.0 23.2 46.9 56.8 9 7 L F T X >S+ 0 0 16 -3,-1.5 5,-2.1 29,-0.1 3,-1.9 0.549 125.3 24.4-126.0 -82.0 23.6 46.7 53.1 10 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.6 3,-0.2 -5,-0.1 0.898 117.7 59.8 -58.3 -40.7 21.9 49.2 50.6 11 9 L K G 3 > S+ 0 0 32 2,-0.1 3,-1.3 1,-0.1 4,-0.9 0.439 85.5 103.1-128.3 4.7 26.2 36.8 46.5 19 14CL E H 3> S+ 0 0 7 -3,-0.5 4,-2.1 1,-0.2 5,-0.2 0.848 74.7 66.8 -63.7 -24.6 24.1 39.6 45.2 20 14DL R H 3> S+ 0 0 149 -4,-0.4 4,-3.2 1,-0.2 5,-0.3 0.877 93.0 62.4 -58.1 -30.8 26.2 40.1 42.1 21 14EL E H <> S+ 0 0 55 -3,-1.3 4,-1.2 2,-0.2 142,-0.2 0.964 105.5 45.5 -58.9 -48.4 25.0 36.6 41.0 22 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.1 2,-0.2 4,-0.6 0.987 114.9 46.5 -51.6 -58.6 21.5 37.9 40.9 23 14GL L H >< S+ 0 0 50 -4,-2.1 3,-1.1 1,-0.3 -2,-0.2 0.874 107.1 57.4 -64.7 -33.4 22.4 41.1 39.1 24 14HL E H 3< S+ 0 0 129 -4,-3.2 -1,-0.3 1,-0.2 3,-0.2 0.792 101.1 57.9 -66.5 -24.4 24.6 39.4 36.6 25 14IL S H << S+ 0 0 24 -4,-1.2 2,-1.9 -3,-1.1 -1,-0.2 0.690 78.7 87.0 -78.6 -11.4 21.7 37.3 35.5 26 14JL Y << 0 0 21 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.1 -0.141 360.0 360.0 -80.2 47.5 19.5 40.2 34.5 27 14KL I 0 0 183 -2,-1.9 -1,-0.2 -3,-0.2 134,-0.0 0.019 360.0 360.0 58.4 360.0 21.2 40.1 31.1 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 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 130.9 17.4 24.8 52.0 30 17 H V B -A 227 0A 11 197,-3.7 197,-1.9 1,-0.2 143,-0.1 -0.849 360.0 -3.8-104.1 127.6 19.5 22.4 50.0 31 18 H E S S+ 0 0 129 -2,-0.5 -1,-0.2 141,-0.5 194,-0.2 0.809 100.8 124.0 63.4 33.1 22.9 23.3 48.9 32 19 H G - 0 0 30 -3,-0.4 2,-0.3 195,-0.1 159,-0.2 -0.072 52.9-115.9 -97.3-153.8 22.8 26.8 50.1 33 20 H S E -B 190 0B 45 157,-2.0 157,-2.8 -3,-0.1 2,-0.2 -0.932 35.6 -80.1-136.9 166.5 25.0 28.9 52.4 34 21 H D E -B 189 0B 88 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.470 50.6-122.3 -63.2 131.5 24.8 30.6 55.7 35 22 H A - 0 0 6 153,-3.2 2,-0.2 -2,-0.2 -1,-0.1 -0.418 24.1-114.5 -67.4 153.0 23.1 33.9 55.4 36 23 H E > - 0 0 63 1,-0.1 3,-1.7 -2,-0.1 4,-0.4 -0.507 45.4 -83.6 -76.2 159.5 25.0 37.1 56.5 37 24 H I T 3 S+ 0 0 85 1,-0.2 -1,-0.1 -2,-0.2 57,-0.1 -0.418 115.5 7.3 -64.9 139.1 23.6 39.0 59.4 38 25 H G T 3 S+ 0 0 11 2,-0.1 -30,-0.3 104,-0.1 -1,-0.2 0.504 92.3 122.9 68.6 5.0 20.8 41.4 58.2 39 26 H M S < S+ 0 0 2 -3,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.777 85.8 22.1 -67.6 -26.5 20.9 40.0 54.7 40 27 H S S > S+ 0 0 13 -4,-0.4 3,-2.0 1,-0.1 -1,-0.3 -0.531 71.1 164.3-139.7 70.8 17.3 39.1 54.8 41 28 H P T 3 S+ 0 0 4 0, 0.0 103,-1.6 0, 0.0 51,-0.1 0.576 73.6 62.4 -83.1 0.3 15.7 41.3 57.4 42 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.4 103,-0.1 104,-0.1 0.510 76.5 117.9 -89.6 -6.6 12.2 40.7 56.2 43 30 H Q E < -J 59 0C 4 -3,-2.0 49,-0.9 16,-0.2 2,-0.4 -0.365 45.8-169.5 -66.0 132.7 12.5 37.0 57.0 44 31 H V E -JK 58 91C 0 14,-2.3 14,-0.9 47,-0.2 2,-0.6 -0.922 15.8-136.7-122.4 150.1 10.0 35.8 59.5 45 32 H M E -JK 57 90C 0 45,-2.7 45,-2.6 -2,-0.4 2,-0.8 -0.915 8.0-146.8-107.2 126.7 9.7 32.6 61.5 46 33 H L E -JK 56 89C 0 10,-3.0 9,-3.2 -2,-0.6 10,-1.0 -0.777 28.4-173.6 -84.9 114.7 6.4 30.9 61.9 47 34 H F E -JK 54 88C 0 41,-3.1 41,-3.0 -2,-0.8 2,-0.3 -0.897 19.9-134.9-122.8 126.4 6.6 29.3 65.3 48 35 H R E > -JK 53 87C 73 5,-3.8 5,-0.8 -2,-0.5 39,-0.2 -0.559 6.1-149.7 -75.1 135.0 4.3 27.1 67.1 49 36 H K T 5S+ 0 0 34 37,-1.9 3,-0.3 -2,-0.3 -1,-0.1 0.929 77.7 49.6 -70.6 -42.9 3.5 27.7 70.7 50 37 H S T 5S+ 0 0 103 1,-0.4 -1,-0.2 36,-0.4 2,-0.1 -0.890 124.8 13.8-150.1 120.7 2.8 24.1 71.8 51 37AH P T 5S- 0 0 77 0, 0.0 2,-0.5 0, 0.0 -1,-0.4 0.620 107.3-120.4 -69.5 151.3 4.7 22.0 71.2 52 38 H Q T 5 + 0 0 68 -3,-0.3 2,-0.3 -2,-0.1 237,-0.2 -0.456 53.3 149.7 -69.9 115.2 7.2 24.7 70.3 53 39 H E E < -J 48 0C 74 -5,-0.8 -5,-3.8 -2,-0.5 2,-0.7 -0.997 54.2-110.1-142.8 151.4 8.1 24.2 66.7 54 40 H L E +J 47 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.716 36.4 175.7 -72.5 115.0 9.2 25.9 63.5 55 41 H L E - 0 0 30 -9,-3.2 2,-0.3 -2,-0.7 176,-0.2 0.885 52.3 -44.5 -83.2 -48.3 6.2 25.6 61.3 56 42 H b E -J 46 0C 5 -10,-1.0 -10,-3.0 176,-0.1 -1,-0.3 -0.978 55.9 -85.3-167.0 175.1 7.3 27.6 58.3 57 43 H G E +J 45 0C 2 176,-3.3 12,-0.3 -2,-0.3 2,-0.3 -0.264 40.3 173.0 -83.7 177.6 8.8 30.7 56.8 58 44 H A E -J 44 0C 0 -14,-0.9 -14,-2.3 10,-0.1 2,-0.4 -0.971 22.8-112.3-174.8-179.5 7.1 34.0 56.2 59 45 H S E -JL 43 67C 0 8,-1.9 8,-2.4 -2,-0.3 2,-0.7 -0.978 11.9-133.3-136.2 136.5 7.7 37.5 55.1 60 46 H L E + L 0 66C 0 -18,-2.4 86,-2.5 -2,-0.4 6,-0.2 -0.771 30.3 164.9 -89.7 118.9 7.5 41.0 56.7 61 47 H I - 0 0 23 4,-2.4 2,-0.3 -2,-0.7 5,-0.2 0.547 66.1 -12.2-111.2 -10.1 5.7 43.3 54.3 62 48 H S S S- 0 0 35 3,-1.1 3,-0.3 85,-0.1 -1,-0.2 -0.922 89.9 -73.0-158.6-165.7 4.8 46.3 56.6 63 49 H D S S+ 0 0 51 -2,-0.3 74,-2.8 1,-0.2 3,-0.1 0.643 128.6 19.9 -74.8 -11.5 4.9 47.0 60.3 64 50 H R S S+ 0 0 102 72,-0.2 69,-3.1 1,-0.1 2,-0.4 0.351 108.3 82.6-137.6 17.9 1.9 44.9 61.0 65 51 H W E - M 0 132C 13 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.1 -0.958 47.2-170.2-129.5 126.7 1.5 42.5 58.2 66 52 H V E -LM 60 131C 0 65,-2.9 65,-2.5 -2,-0.4 2,-0.5 -0.909 11.7-147.9-116.3 135.8 3.1 39.2 57.4 67 53 H L E +LM 59 130C 0 -8,-2.4 -8,-1.9 -2,-0.5 2,-0.2 -0.806 30.4 148.9-101.3 131.7 2.8 37.2 54.2 68 54 H T E - M 0 129C 0 61,-3.2 61,-2.0 -2,-0.5 2,-0.5 -0.829 49.8 -78.9-142.1-176.9 2.9 33.4 54.1 69 55 H A > - 0 0 0 -12,-0.3 3,-1.7 -2,-0.2 4,-0.4 -0.781 34.0-134.6 -84.7 133.7 1.7 30.3 52.3 70 56 H A G >> S+ 0 0 0 -2,-0.5 4,-2.7 1,-0.2 3,-2.0 0.907 101.6 67.5 -53.5 -36.4 -1.9 29.3 53.2 71 57 H H G 34 S+ 0 0 23 1,-0.3 -1,-0.2 2,-0.2 162,-0.0 0.722 86.9 69.0 -60.1 -14.8 -0.9 25.7 53.5 72 58 H b G <4 S+ 0 0 1 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.746 115.7 23.5 -69.4 -26.3 1.1 26.6 56.6 73 59 H L T <4 S+ 0 0 0 -3,-2.0 9,-3.4 -4,-0.4 2,-0.5 0.748 127.7 41.3-107.5 -36.8 -2.0 27.3 58.4 74 60 H L E < +P 81 0D 30 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.946 52.9 139.1-132.5 110.0 -4.7 25.3 56.6 75 60AH Y E > > -P 80 0D 59 5,-3.7 5,-2.4 -2,-0.5 3,-1.8 -0.602 21.6-174.7-147.7 84.0 -4.2 21.8 55.3 76 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.7 0, 0.0 -1,-0.1 0.789 77.2 68.9 -60.3 -32.2 -7.3 19.6 55.9 77 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.833 113.3 34.6 -48.8 -29.1 -5.8 16.3 54.6 78 60DH W G < 5S- 0 0 153 -3,-1.8 3,-0.1 2,-0.1 -3,-0.0 0.195 117.3-111.4-107.1 16.8 -3.6 16.4 57.7 79 60EH D T < 5 + 0 0 152 -3,-2.7 2,-0.7 1,-0.2 -5,-0.0 0.809 64.1 157.7 49.2 31.7 -6.2 18.0 59.9 80 60FH K E < +P 75 0D 49 -5,-2.4 -5,-3.7 1,-0.0 -1,-0.2 -0.771 3.7 144.5 -88.2 114.4 -4.0 21.1 59.9 81 60GH N E -P 74 0D 106 -2,-0.7 -7,-0.2 -7,-0.2 2,-0.2 -0.591 25.0-170.4-147.8 80.3 -6.0 24.2 60.8 82 60HH F - 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