==== 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 09-SEP-96 1HXF . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.TULINSKY,E.ZHANG . 284 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12904.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 62.3 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 27.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 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 . 3 1.1 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 0.4 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 . 20 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 1 1 0 1 0 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 . 4 4 0 4 3 1 1 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 1AL D > 0 0 115 0, 0.0 3,-1.3 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 13.9 10.2 18.5 18.7 2 1 L a T 3 + 0 0 39 1,-0.2 143,-0.2 143,-0.1 144,-0.1 0.092 360.0 8.3 -52.3 145.0 10.8 15.0 19.9 3 2 L G T 3 S+ 0 0 0 141,-3.1 236,-1.7 235,-0.2 2,-0.6 0.435 89.9 115.9 64.7 7.7 8.1 12.7 21.2 4 3 L L < - 0 0 35 -3,-1.3 -1,-0.1 140,-0.3 234,-0.1 -0.990 61.8-142.2-102.3 107.8 5.2 15.0 20.2 5 4 L R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.4 -0.637 6.0-135.4 -74.4 139.2 3.3 12.9 17.6 6 5 L P T 3 5S+ 0 0 15 0, 0.0 134,-0.1 0, 0.0 -1,-0.1 0.914 103.3 37.9 -64.3 -37.5 1.8 14.9 14.7 7 6 L L T 3 5S+ 0 0 30 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.387 131.3 24.3 -93.6 -2.2 -1.7 13.1 14.7 8 7 L F T X >S+ 0 0 13 -3,-1.4 5,-2.0 29,-0.1 3,-1.8 0.349 128.3 24.9-123.5 -88.0 -1.9 12.8 18.6 9 8 L E G > 5S+ 0 0 27 1,-0.3 3,-1.2 3,-0.2 -2,-0.1 0.804 121.5 53.8 -51.2 -54.2 -0.1 15.2 20.8 10 9 L K G 3 - 0 0 6 -2,-0.3 4,-0.5 23,-0.1 3,-0.3 -0.325 37.4 -96.4 -83.9 167.2 -4.5 7.1 21.4 16 14AL K T 4 S+ 0 0 144 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.718 113.8 20.5 -67.5 -12.2 -6.6 4.3 22.5 17 14BL T T >> S+ 0 0 27 2,-0.1 3,-1.3 1,-0.1 4,-0.9 0.432 85.6 103.0-135.8 0.2 -4.5 2.9 25.3 18 14CL E H >> S+ 0 0 8 -3,-0.3 4,-1.4 1,-0.2 3,-1.1 0.856 77.1 67.5 -49.4 -43.3 -2.1 5.7 26.4 19 14DL R H 3X S+ 0 0 155 -4,-0.5 4,-2.1 1,-0.3 -1,-0.2 0.844 92.8 58.3 -40.6 -45.7 -4.5 6.2 29.4 20 14EL E H <> S+ 0 0 50 -3,-1.3 4,-1.0 1,-0.2 -1,-0.3 0.864 105.6 50.9 -60.1 -39.5 -3.5 2.8 30.8 21 14FL L H X< S+ 0 0 0 -3,-1.1 3,-0.8 -4,-0.9 4,-0.5 0.970 113.3 42.0 -59.5 -57.5 0.2 4.0 30.8 22 14GL L H >< S+ 0 0 53 -4,-1.4 3,-0.6 1,-0.3 -2,-0.2 0.797 108.4 60.1 -64.5 -33.7 -0.5 7.3 32.7 23 14HL E H 3< S+ 0 0 101 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.898 102.9 55.0 -68.1 -25.1 -2.9 5.6 35.1 24 14IL S T << S+ 0 0 23 -4,-1.0 2,-1.7 -3,-0.8 -1,-0.2 0.573 84.3 76.8 -85.5 -12.8 0.1 3.4 36.1 25 14JL Y < 0 0 22 -3,-0.6 -1,-0.2 -4,-0.5 -3,-0.1 -0.494 360.0 360.0 -91.6 48.7 2.4 6.3 37.0 26 14KL I 0 0 168 -2,-1.7 -2,-0.2 134,-0.0 -3,-0.1 0.871 360.0 360.0 44.0 360.0 0.1 6.1 40.0 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 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 132.4 4.2 -9.1 19.8 29 17 H V B +A 219 0A 10 190,-2.6 190,-1.4 1,-0.2 143,-0.1 -0.950 360.0 6.7-109.2 121.3 2.1 -11.8 21.5 30 18 H E S S+ 0 0 127 -2,-0.4 -1,-0.2 141,-0.4 187,-0.2 0.748 99.3 132.4 72.6 32.9 -1.3 -10.6 22.8 31 19 H G - 0 0 29 -3,-0.3 2,-0.3 188,-0.1 152,-0.2 -0.220 48.9-127.2-100.6-175.1 -1.0 -7.1 21.3 32 20 H S E -B 182 0B 54 150,-2.5 150,-3.2 -2,-0.1 2,-0.2 -0.883 37.7 -80.9-129.5 166.9 -3.4 -5.1 19.2 33 21 H D E -B 181 0B 107 -2,-0.3 148,-0.3 148,-0.3 2,-0.1 -0.518 48.2-119.6 -64.8 133.1 -3.1 -3.4 15.9 34 22 H A - 0 0 5 146,-3.5 2,-0.1 -2,-0.2 146,-0.1 -0.461 27.1-121.3 -70.0 152.9 -1.4 0.0 16.2 35 23 H E > - 0 0 60 1,-0.1 3,-1.6 -2,-0.1 4,-0.3 -0.470 46.4 -75.5 -78.4 165.3 -3.5 3.0 15.0 36 24 H I T 3 S+ 0 0 98 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.386 117.1 5.6 -68.9 147.6 -2.1 5.1 12.2 37 25 H G T 3 S+ 0 0 11 104,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.446 89.8 125.6 52.6 22.2 0.6 7.5 13.3 38 26 H M S < S+ 0 0 7 -3,-1.6 -2,-0.1 1,-0.3 -23,-0.1 0.746 84.7 22.2 -70.7 -33.3 0.7 6.0 16.9 39 27 H S > + 0 0 10 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.588 68.4 166.6-133.8 67.5 4.5 5.3 16.7 40 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.7 0, 0.0 99,-0.1 0.315 75.8 61.8 -71.0 -5.5 6.0 7.5 14.1 41 29 H W T 3 S+ 0 0 1 101,-0.2 18,-2.2 103,-0.1 2,-0.3 0.433 75.5 118.7 -94.1 -4.7 9.5 6.7 15.3 42 30 H Q E < -J 58 0C 3 -3,-2.0 49,-0.8 16,-0.2 50,-0.4 -0.461 45.2-168.7 -68.7 128.3 9.2 2.9 14.5 43 31 H V E -JK 57 90C 0 14,-2.1 14,-1.3 -2,-0.3 2,-0.5 -0.891 15.7-139.2-116.9 148.2 11.7 1.8 11.9 44 32 H M E -JK 56 89C 0 45,-2.2 45,-2.2 -2,-0.4 2,-0.7 -0.903 10.3-145.6-106.5 126.3 11.9 -1.5 10.0 45 33 H L E -JK 55 88C 0 10,-3.5 9,-3.7 -2,-0.5 10,-0.7 -0.831 29.9-169.2 -84.6 113.2 15.4 -3.1 9.6 46 34 H F E -JK 53 87C 0 41,-3.8 41,-2.9 -2,-0.7 2,-0.4 -0.899 21.7-134.5-125.3 133.7 15.1 -4.8 6.2 47 35 H R E > -JK 52 86C 73 5,-3.0 5,-0.9 -2,-0.5 39,-0.2 -0.615 8.7-151.4 -77.2 122.8 17.3 -7.2 4.3 48 36 H K E > 5S+J 51 0C 50 37,-1.2 3,-0.6 -2,-0.4 -1,-0.1 0.896 79.2 44.8 -57.9 -52.2 17.9 -6.3 0.7 49 36AH S T 3 5S+ 0 0 105 1,-0.5 -1,-0.2 36,-0.4 2,-0.1 -0.906 124.6 19.6-152.3 117.8 18.5 -9.9 -0.5 50 37 H P T 3 5S- 0 0 77 0, 0.0 -1,-0.5 0, 0.0 2,-0.2 0.572 106.8-129.9 -70.3 133.2 16.7 -12.2 0.4 51 38 H Q E < 5 +J 48 0C 61 -3,-0.6 2,-0.3 -2,-0.1 228,-0.2 -0.436 51.7 139.6 -52.4 116.4 14.3 -9.2 1.1 52 39 H E E < -J 47 0C 65 -5,-0.9 -5,-3.0 -2,-0.2 2,-0.6 -0.975 59.4 -92.7-166.6 154.5 13.1 -9.8 4.7 53 40 H L E +J 46 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.730 38.0 175.3 -73.5 120.3 12.2 -8.2 8.0 54 41 H L E - 0 0 31 -9,-3.7 2,-0.3 -2,-0.6 169,-0.2 0.897 55.4 -51.2 -88.8 -56.3 15.4 -8.3 10.2 55 42 H b E -J 45 0C 6 -10,-0.7 -10,-3.5 169,-0.1 -1,-0.4 -0.921 54.3 -90.7-164.6-177.2 14.3 -6.3 13.3 56 43 H G E +J 44 0C 2 169,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.496 36.8 172.7-101.3 175.0 12.8 -3.0 14.5 57 44 H A E -J 43 0C 0 -14,-1.3 -14,-2.1 -2,-0.2 2,-0.3 -0.823 24.2-120.3-165.4-179.1 14.7 0.1 15.4 58 45 H S E -JL 42 66C 0 8,-1.6 8,-2.6 -2,-0.3 2,-0.5 -0.983 15.8-120.4-141.4 147.4 13.6 3.7 16.3 59 46 H L E + L 0 65C 0 -18,-2.2 86,-1.7 -2,-0.3 6,-0.2 -0.800 29.5 171.1 -85.7 128.0 14.3 7.1 14.7 60 47 H I S S- 0 0 23 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.428 71.1 -8.7-113.2 -14.9 16.0 9.5 17.3 61 48 H S S S- 0 0 38 3,-1.2 -1,-0.3 85,-0.1 3,-0.2 -0.912 89.4 -78.4-166.3 176.1 16.8 12.3 14.8 62 49 H D S S+ 0 0 70 -2,-0.3 74,-2.9 1,-0.2 3,-0.1 0.509 129.5 24.8 -62.5 -15.4 16.6 12.9 11.0 63 50 H R S S+ 0 0 51 72,-0.2 69,-3.6 1,-0.1 2,-0.4 0.354 108.8 80.1-124.2 -8.7 19.8 10.9 10.4 64 51 H W E - M 0 131C 18 -3,-0.2 -4,-2.3 67,-0.2 -3,-1.2 -0.946 47.5-176.2-119.8 130.4 20.1 8.5 13.4 65 52 H V E -LM 59 130C 0 65,-2.1 65,-2.4 -2,-0.4 2,-0.4 -0.959 13.1-148.5-120.6 139.4 18.4 5.2 14.0 66 53 H L E +LM 58 129C 0 -8,-2.6 -8,-1.6 -2,-0.4 2,-0.2 -0.930 27.5 146.7-115.5 137.9 18.7 3.1 17.2 67 54 H T E - M 0 128C 0 61,-2.1 61,-1.2 -2,-0.4 2,-0.4 -0.746 50.2 -73.1-156.0 175.9 18.5 -0.7 17.5 68 55 H A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.2 4,-0.4 -0.817 35.1-135.6 -78.9 136.4 19.8 -3.8 19.3 69 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.2 1,-0.3 3,-2.1 0.859 101.4 66.8 -61.3 -29.3 23.4 -4.8 18.5 70 57 H H G 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.498 89.4 66.6 -72.8 -9.2 22.4 -8.5 18.1 71 58 H b G <4 S+ 0 0 1 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.646 114.8 27.6 -73.7 -30.9 20.4 -7.6 15.1 72 59 H L T <4 S+ 0 0 1 -3,-2.1 9,-2.5 -4,-0.4 2,-0.5 0.846 129.6 31.5 -98.5 -46.2 23.7 -6.7 13.3 73 60 H L E < +P 80 0D 42 -4,-2.2 -1,-0.3 7,-0.2 7,-0.3 -0.911 56.8 141.3-128.1 110.3 26.3 -8.9 14.9 74 60AH Y E > > -P 79 0D 48 5,-4.1 3,-2.2 -2,-0.5 5,-1.4 -0.475 20.5-175.3-149.2 83.2 25.6 -12.3 16.3 75 60BH P G > 5S+ 0 0 49 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 0.715 77.8 66.8 -50.7 -34.4 28.5 -14.7 15.7 76 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.572 112.5 36.6 -64.0 -14.6 26.9 -17.9 17.1 77 60DH W G < 5S- 0 0 182 -3,-2.2 3,-0.1 2,-0.1 -3,-0.0 0.116 118.1-108.9-121.3 18.3 24.4 -17.6 14.2 78 60EH D T < 5 + 0 0 158 -3,-2.5 2,-0.7 1,-0.2 -5,-0.0 0.913 67.0 154.3 54.6 35.9 26.9 -16.4 11.6 79 60FH K E < +P 74 0D 45 -5,-1.4 -5,-4.1 2,-0.0 -1,-0.2 -0.939 4.5 141.8-103.4 113.7 25.2 -13.0 11.8 80 60GH N E -P 73 0D 117 -2,-0.7 2,-0.5 -7,-0.3 -7,-0.2 -0.522 27.6-171.2-151.4 82.0 27.4 -10.2 10.8 81 60HH F - 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