==== 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 HYDROLASEE/HYDROLASE INHIBITOR 07-DEC-95 1HXE . 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) . 12767.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 59.2 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 . 75 26.4 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 . 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 . 20 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 2 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 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 4 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 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 0 122 0, 0.0 3,-1.5 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 -4.8 10.4 18.4 18.5 2 1 L a T 3 + 0 0 39 1,-0.2 143,-0.2 143,-0.1 144,-0.1 0.153 360.0 8.2 -41.1 138.8 10.9 15.0 19.9 3 2 L G T 3 S+ 0 0 0 141,-2.4 236,-1.2 235,-0.1 2,-0.5 0.306 89.6 112.5 70.6 8.1 8.1 12.8 21.3 4 3 L L < - 0 0 36 -3,-1.5 -1,-0.1 140,-0.2 234,-0.1 -0.943 63.6-135.1-113.1 116.6 5.1 14.8 20.3 5 4 L R > > - 0 0 0 -2,-0.5 3,-2.1 1,-0.1 5,-2.1 -0.687 4.9-137.3 -76.4 130.2 3.0 13.0 17.7 6 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.878 105.5 37.6 -52.6 -36.1 1.8 14.8 14.6 7 6 L L T 3 5S+ 0 0 34 133,-0.5 31,-0.1 30,-0.2 133,-0.0 0.274 130.3 20.0 -97.9 -5.5 -1.6 13.0 14.9 8 7 L F T X >S+ 0 0 14 -3,-2.1 5,-3.0 29,-0.1 3,-2.1 0.436 125.3 30.5-125.1 -85.1 -2.1 12.9 18.6 9 8 L E G > 5S+ 0 0 24 1,-0.3 3,-1.8 3,-0.3 -2,-0.1 0.863 121.0 54.0 -47.6 -48.1 -0.2 15.2 21.0 10 9 L K G 3 - 0 0 2 -2,-0.3 3,-0.6 23,-0.1 4,-0.4 -0.233 36.8-100.3 -78.8 165.3 -4.5 7.1 21.4 16 14AL K T 3 S+ 0 0 142 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.576 113.6 28.1 -70.8 -5.5 -6.8 4.4 22.6 17 14BL T T >> S+ 0 0 26 2,-0.1 4,-0.8 1,-0.0 3,-0.7 0.264 86.1 99.3-135.6 10.6 -4.6 2.8 25.3 18 14CL E H <> S+ 0 0 4 -3,-0.6 4,-2.0 1,-0.3 3,-0.3 0.783 76.2 65.9 -68.2 -35.3 -2.3 5.6 26.6 19 14DL R H 3> S+ 0 0 150 -4,-0.4 4,-2.4 2,-0.2 -1,-0.3 0.846 93.3 62.2 -53.5 -34.3 -4.5 6.1 29.6 20 14EL E H <4 S+ 0 0 52 -3,-0.7 4,-0.4 1,-0.2 -1,-0.2 0.941 107.8 43.6 -61.6 -38.4 -3.4 2.6 30.6 21 14FL L H >< S+ 0 0 0 -4,-0.8 3,-1.5 -3,-0.3 4,-0.4 0.946 114.1 47.7 -67.8 -49.4 0.2 4.0 30.8 22 14GL L H >< S+ 0 0 47 -4,-2.0 3,-1.2 1,-0.3 -2,-0.2 0.835 107.2 56.1 -65.7 -35.3 -0.7 7.3 32.6 23 14HL E T 3< S+ 0 0 99 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.610 103.2 56.7 -71.7 -20.7 -2.9 5.6 35.3 24 14IL S T < S+ 0 0 21 -3,-1.5 2,-1.3 -4,-0.4 -1,-0.3 0.562 85.4 74.1 -86.0 -13.5 0.0 3.4 36.2 25 14JL Y < 0 0 22 -3,-1.2 -1,-0.2 -4,-0.4 -3,-0.1 -0.344 360.0 360.0 -94.7 41.9 2.4 6.3 37.0 26 14KL I 0 0 167 -2,-1.3 -2,-0.2 -3,-0.1 -3,-0.2 0.971 360.0 360.0 43.1 360.0 0.0 6.2 39.8 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 1 0, 0.0 2,-0.5 0, 0.0 192,-0.2 0.000 360.0 360.0 360.0 125.6 4.1 -9.0 19.8 29 17 H V B +A 219 0A 11 190,-2.4 190,-1.1 1,-0.2 143,-0.1 -0.920 360.0 2.1-106.0 120.9 2.1 -11.8 21.4 30 18 H E S S+ 0 0 125 141,-0.5 -1,-0.2 -2,-0.5 187,-0.2 0.820 103.1 126.4 69.7 34.3 -1.3 -10.8 22.8 31 19 H G - 0 0 25 -3,-0.2 2,-0.3 152,-0.1 152,-0.2 0.020 52.2-121.1-101.7-161.1 -0.9 -7.2 21.5 32 20 H S E -B 182 0B 55 150,-2.5 150,-2.2 -3,-0.1 2,-0.5 -0.869 33.3 -78.5-146.9 168.4 -3.2 -5.1 19.3 33 21 H D E -B 181 0B 95 -2,-0.3 148,-0.3 148,-0.2 2,-0.1 -0.770 48.6-121.3 -70.2 129.2 -3.1 -3.3 16.0 34 22 H A - 0 0 4 146,-3.8 2,-0.1 -2,-0.5 146,-0.1 -0.409 26.0-120.2 -64.2 145.0 -1.3 -0.0 16.2 35 23 H E > - 0 0 62 1,-0.1 3,-1.6 -2,-0.1 4,-0.3 -0.383 46.7 -77.9 -73.5 157.9 -3.5 3.0 15.1 36 24 H I T 3 S+ 0 0 93 1,-0.3 -1,-0.1 2,-0.1 57,-0.0 -0.431 118.2 7.2 -66.1 139.4 -2.2 5.0 12.2 37 25 H G T 3 S+ 0 0 11 -2,-0.1 -1,-0.3 2,-0.1 -30,-0.2 0.626 89.4 128.1 67.4 16.7 0.6 7.4 13.3 38 26 H M S < S+ 0 0 4 -3,-1.6 -2,-0.1 1,-0.3 -23,-0.1 0.846 81.9 21.7 -73.8 -29.8 0.7 5.9 16.8 39 27 H S > + 0 0 10 -4,-0.3 3,-1.7 102,-0.1 -1,-0.3 -0.586 66.3 167.3-139.5 76.8 4.5 5.2 16.7 40 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.4 0, 0.0 51,-0.1 0.366 77.1 60.9 -71.3 -12.2 6.2 7.5 14.2 41 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.5 103,-0.1 2,-0.3 0.442 78.7 117.5 -88.8 -10.8 9.7 6.7 15.5 42 30 H Q E < -J 58 0C 3 -3,-1.7 49,-1.0 16,-0.2 2,-0.3 -0.526 45.0-174.5 -65.7 114.5 9.1 3.0 14.6 43 31 H V E -JK 57 90C 0 14,-1.9 14,-1.2 -2,-0.3 2,-0.4 -0.918 18.9-138.2-113.6 143.0 11.6 1.9 12.0 44 32 H M E -JK 56 89C 0 45,-2.5 45,-2.1 -2,-0.3 2,-0.6 -0.844 11.9-144.8-100.2 132.3 11.7 -1.5 10.1 45 33 H L E -JK 55 88C 0 10,-3.0 9,-3.1 -2,-0.4 10,-0.8 -0.891 28.4-167.5 -96.5 116.1 15.2 -3.1 9.6 46 34 H F E -JK 53 87C 0 41,-3.2 41,-3.1 -2,-0.6 2,-0.5 -0.906 22.3-132.7-126.7 135.8 15.1 -4.8 6.2 47 35 H R E - K 0 86C 78 5,-3.5 5,-0.5 -2,-0.5 39,-0.2 -0.631 10.1-153.6 -84.2 125.0 17.3 -7.3 4.4 48 36 H K S S+ 0 0 43 37,-1.2 3,-0.3 -2,-0.5 -1,-0.2 0.952 78.7 46.1 -55.4 -60.4 17.9 -6.3 0.9 49 36AH S S S+ 0 0 101 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.929 123.8 19.4-147.8 118.1 18.5 -9.9 -0.3 50 37 H P S S- 0 0 81 0, 0.0 2,-1.2 0, 0.0 -1,-0.5 0.528 104.6-127.7 -68.4 146.7 16.7 -12.1 0.5 51 38 H Q + 0 0 66 -3,-0.3 228,-0.3 -2,-0.1 2,-0.3 -0.535 56.0 135.7 -67.4 92.4 14.2 -9.3 1.2 52 39 H E - 0 0 70 -2,-1.2 -5,-3.5 -5,-0.5 2,-0.5 -0.962 59.5 -96.9-139.1 157.8 13.1 -10.1 4.8 53 40 H L E +J 46 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.678 34.3 177.4 -75.7 129.3 12.5 -8.2 8.1 54 41 H L E - 0 0 29 -9,-3.1 2,-0.3 -2,-0.5 169,-0.2 0.905 55.4 -43.4 -92.3 -55.7 15.5 -8.4 10.5 55 42 H b E -J 45 0C 6 -10,-0.8 -10,-3.0 169,-0.1 -1,-0.3 -0.923 53.7 -91.5-163.9 177.6 14.4 -6.3 13.4 56 43 H G E +J 44 0C 2 169,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.457 39.2 170.9 -96.2 175.4 12.7 -3.1 14.7 57 44 H A E -J 43 0C 0 -14,-1.2 -14,-1.9 -2,-0.2 2,-0.3 -0.818 23.4-123.1-169.8 175.6 14.6 0.1 15.5 58 45 H S E -JL 42 66C 0 8,-1.6 8,-2.2 -2,-0.3 2,-0.6 -0.943 14.4-122.1-136.8 156.3 13.6 3.7 16.4 59 46 H L E + L 0 65C 0 -18,-2.5 86,-1.7 -2,-0.3 6,-0.2 -0.929 30.7 168.4 -98.3 121.2 14.3 7.2 14.9 60 47 H I S S- 0 0 24 4,-1.6 2,-0.3 -2,-0.6 5,-0.1 0.445 71.8 -2.5-108.2 -12.1 16.0 9.5 17.5 61 48 H S S S- 0 0 43 3,-1.1 3,-0.2 85,-0.1 -1,-0.1 -0.915 90.0 -82.7-157.1-167.6 17.0 12.3 15.0 62 49 H D S S+ 0 0 59 -2,-0.3 74,-2.4 1,-0.2 3,-0.1 0.488 127.2 24.4 -90.5 -7.5 16.7 12.9 11.3 63 50 H R S S+ 0 0 48 72,-0.2 69,-3.9 1,-0.1 2,-0.4 0.349 109.3 81.2-128.4 -6.6 19.9 10.9 10.5 64 51 H W E - M 0 131C 16 67,-0.2 -4,-1.6 -3,-0.2 -3,-1.1 -0.949 48.3-172.7-116.3 132.7 20.2 8.4 13.4 65 52 H V E -LM 59 130C 0 65,-1.9 65,-2.3 -2,-0.4 2,-0.4 -0.890 13.6-148.0-121.9 137.8 18.4 5.1 14.1 66 53 H L E +LM 58 129C 0 -8,-2.2 -8,-1.6 -2,-0.3 2,-0.2 -0.988 30.9 149.0-111.7 126.8 18.8 3.2 17.5 67 54 H T E - M 0 128C 0 61,-2.2 61,-1.8 -2,-0.4 2,-0.4 -0.720 49.6 -81.0-145.7 178.5 18.6 -0.6 17.5 68 55 H A > - 0 0 0 -12,-0.4 3,-1.7 59,-0.3 4,-0.5 -0.842 32.3-131.6 -83.1 140.6 20.0 -3.7 19.4 69 56 H A G >> S+ 0 0 0 -2,-0.4 4,-1.9 1,-0.3 3,-1.4 0.764 103.8 68.2 -64.4 -25.6 23.5 -4.8 18.5 70 57 H H G 34 S+ 0 0 22 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.564 89.2 66.1 -70.4 -11.4 22.3 -8.4 18.2 71 58 H b G <4 S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.760 114.4 27.6 -74.7 -32.3 20.4 -7.4 15.2 72 59 H L T <4 S+ 0 0 1 -3,-1.4 9,-2.1 -4,-0.5 2,-0.3 0.619 127.9 28.7 -99.0 -36.4 23.6 -6.7 13.3 73 60 H L E < +P 80 0D 40 -4,-1.9 -1,-0.3 7,-0.2 7,-0.2 -0.869 52.2 143.8-136.7 117.6 26.2 -9.0 14.8 74 60AH Y E > > -P 79 0D 51 5,-2.6 3,-2.5 -2,-0.3 5,-1.7 -0.654 20.5-170.7-152.9 86.2 25.8 -12.4 16.5 75 60BH P G > 5S+ 0 0 49 0, 0.0 3,-3.2 0, 0.0 -1,-0.1 0.885 80.8 68.8 -51.5 -37.9 28.7 -14.8 15.8 76 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.689 111.8 35.6 -53.8 -18.6 27.1 -17.8 17.3 77 60DH W G < 5S- 0 0 186 -3,-2.5 3,-0.1 2,-0.2 -3,-0.0 -0.131 116.7-109.7-125.9 26.3 24.7 -17.7 14.4 78 60EH D T < 5 + 0 0 159 -3,-3.2 2,-0.5 1,-0.2 -5,-0.0 0.770 68.0 151.0 48.2 33.4 27.1 -16.5 11.8 79 60FH K E < +P 74 0D 44 -5,-1.7 -5,-2.6 2,-0.0 -1,-0.2 -0.902 6.6 142.8-101.3 125.7 25.4 -13.1 11.7 80 60GH N E -P 73 0D 111 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.381 27.4-169.4-159.3 74.4 27.5 -10.0 10.8 81 60HH F - 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