==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (HYDROLASE/INHIBITOR) 20-JUL-96 1TOC . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.VAN DE LOCHT,R.HUBER,W.BODE . 1628 12 40 36 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 69253.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1026 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 373 22.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 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 . 7 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 . 199 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 175 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 151 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 2.0 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 4 4 10 2 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 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 . 37 17 1 13 11 7 0 5 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 . 5 8 3 3 0 0 1 1 3 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 53 0, 0.0 4,-0.2 0, 0.0 10,-0.0 0.000 360.0 360.0 360.0-146.5 10.9 14.1 -6.7 2 1AA D - 0 0 124 2,-0.1 2,-0.3 1,-0.0 0, 0.0 0.660 360.0 -39.0 -45.4 -20.3 11.3 11.4 -9.4 3 1 A a S S+ 0 0 21 145,-0.1 145,-0.3 143,-0.1 144,-0.2 -0.966 116.4 34.8 178.0-172.1 13.9 10.1 -6.9 4 2 A G S S+ 0 0 0 143,-1.2 244,-1.8 -2,-0.3 2,-0.4 0.372 73.4 122.3 9.6 51.0 16.6 11.0 -4.4 5 3 A L - 0 0 21 141,-0.6 242,-0.1 -4,-0.2 -1,-0.1 -0.914 53.0-141.3-138.2 108.5 15.3 14.3 -3.0 6 4 A R > > - 0 0 0 -2,-0.4 5,-2.2 1,-0.1 3,-1.3 -0.534 2.5-153.5 -70.3 122.7 14.7 14.6 0.8 7 5 A P I 3 >S+ 0 0 24 0, 0.0 5,-2.0 0, 0.0 6,-0.2 0.985 95.6 50.7 -55.3 -61.2 11.5 16.6 1.6 8 6 A L I 3 5S+ 0 0 36 134,-0.7 -2,-0.1 3,-0.2 32,-0.1 0.323 129.4 13.0 -65.1 8.9 12.8 17.7 5.0 9 7 A F I <>>S+ 0 0 11 -3,-1.3 5,-2.6 30,-0.1 4,-1.3 0.363 126.3 32.5-145.3 -77.1 16.1 19.0 3.4 10 8 A E I 45S+ 0 0 14 -4,-0.5 3,-0.1 3,-0.2 -2,-0.1 0.930 125.5 44.4 -61.9 -44.0 16.8 19.5 -0.3 11 9 A K I 4 - 0 0 4 -2,-0.4 3,-2.0 1,-0.1 4,-0.4 -0.521 29.5-104.9 -85.0 153.7 22.3 18.6 7.4 17 14AA Q T > S+ 0 0 141 1,-0.3 3,-1.2 -2,-0.2 2,-0.7 0.890 116.0 43.0 -37.8 -77.6 25.4 18.9 9.6 18 14BA T T 3> S+ 0 0 8 1,-0.2 4,-0.6 2,-0.1 -1,-0.3 0.226 92.7 91.2 -61.3 16.9 27.6 16.2 8.0 19 14CA E H X> S+ 0 0 6 -3,-2.0 4,-0.8 -2,-0.7 3,-0.6 0.911 75.3 58.8 -82.0 -42.4 26.6 17.3 4.5 20 14DA K H <> S+ 0 0 139 -3,-1.2 4,-2.3 -4,-0.4 3,-0.5 0.801 96.4 64.9 -55.9 -33.4 29.4 19.8 3.9 21 14EA E H 3> S+ 0 0 55 -4,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.933 97.0 54.5 -56.2 -48.4 32.0 17.0 4.4 22 14FA L H << S+ 0 0 0 -4,-0.6 142,-0.3 -3,-0.6 -1,-0.2 0.780 110.9 47.4 -58.1 -30.6 30.9 15.1 1.3 23 14GA F H >< S+ 0 0 65 -4,-0.8 3,-2.4 -3,-0.5 -1,-0.2 0.924 106.4 53.6 -78.9 -45.1 31.4 18.2 -0.8 24 14HA E H >< S+ 0 0 145 -4,-2.3 3,-1.1 1,-0.3 -2,-0.2 0.878 102.1 62.5 -57.4 -34.4 34.8 19.2 0.5 25 14IA S T 3< S+ 0 0 16 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.541 83.5 79.0 -70.4 -3.9 35.9 15.7 -0.4 26 14JA Y T < + 0 0 32 -3,-2.4 2,-2.6 137,-0.1 -1,-0.3 0.206 53.4 135.2 -88.9 16.4 35.1 16.4 -4.0 27 14KA I < 0 0 153 -3,-1.1 -1,-0.1 135,-0.1 -3,-0.1 -0.413 360.0 360.0 -64.1 76.3 38.4 18.3 -4.5 28 14LA E 0 0 164 -2,-2.6 132,-0.0 134,-0.0 134,-0.0 -0.836 360.0 360.0-177.5 360.0 39.1 16.6 -7.8 29 !* 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 30 16 B I > 0 0 2 0, 0.0 3,-1.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 120.1 27.9 2.2 13.2 31 17 B V B 3 -A 228 0A 5 197,-2.3 197,-1.4 1,-0.3 143,-0.1 -0.464 360.0 -10.7 -70.5 123.9 31.4 2.5 14.8 32 18 B E T 3 S+ 0 0 114 141,-0.4 -1,-0.3 -2,-0.3 194,-0.1 0.604 106.0 127.0 63.5 20.3 32.3 6.0 15.7 33 19 B G < - 0 0 25 -3,-1.4 2,-0.3 195,-0.2 159,-0.2 0.009 50.0-124.8 -86.3-160.8 29.3 7.4 13.8 34 20 B Q E -B 191 0B 83 157,-2.2 157,-2.6 -3,-0.1 -1,-0.1 -0.960 29.8 -73.2-148.3 162.8 26.6 9.7 15.2 35 21 B D E -B 190 0B 88 -2,-0.3 2,-0.4 155,-0.2 155,-0.2 -0.314 52.5-128.6 -55.0 130.8 22.9 10.2 15.7 36 22 B A - 0 0 5 153,-2.1 153,-0.1 59,-0.1 3,-0.1 -0.709 21.8-107.6 -89.4 137.4 21.2 10.9 12.4 37 23 B E > - 0 0 55 -2,-0.4 3,-2.6 1,-0.1 4,-0.3 -0.272 48.5 -86.6 -60.0 144.1 18.9 14.0 12.0 38 24 B V T 3 S+ 0 0 72 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.291 115.6 9.2 -55.4 126.2 15.2 13.2 11.7 39 25 B G T 3 S+ 0 0 11 55,-0.2 -1,-0.3 -3,-0.1 -31,-0.2 0.456 89.0 126.9 81.0 3.3 14.3 12.5 8.1 40 26 B L S < S+ 0 0 3 -3,-2.6 -2,-0.1 1,-0.3 -34,-0.1 0.755 80.2 31.6 -62.4 -31.2 18.0 12.5 7.1 41 27 B S > + 0 0 10 -4,-0.3 3,-2.2 1,-0.1 -1,-0.3 -0.486 63.6 168.3-132.4 74.2 17.6 9.1 5.4 42 28 B P T 3 S+ 0 0 1 0, 0.0 103,-1.4 0, 0.0 99,-0.1 0.566 78.1 59.5 -58.0 -13.7 14.1 8.7 4.0 43 29 B W T 3 S+ 0 0 1 101,-0.2 18,-0.8 103,-0.1 104,-0.1 0.521 74.4 120.3 -95.4 -6.6 15.2 5.5 2.1 44 30 B Q E < -K 60 0C 1 -3,-2.2 49,-1.4 16,-0.2 2,-0.4 -0.340 42.4-171.3 -60.0 136.2 16.3 3.6 5.1 45 31 B V E -KL 59 92C 0 14,-2.2 14,-0.5 47,-0.2 47,-0.2 -0.968 15.3-145.4-136.1 110.5 14.3 0.4 5.4 46 32 B M E -K 58 0C 1 45,-2.4 2,-0.7 -2,-0.4 45,-0.4 -0.507 13.7-142.9 -70.9 146.9 14.6 -1.7 8.6 47 33 B L E -K 57 0C 1 10,-0.6 9,-1.9 43,-0.2 10,-1.4 -0.949 26.9-166.6-114.1 103.1 14.4 -5.4 7.6 48 34 B F E -KM 55 89C 3 41,-3.2 41,-2.4 -2,-0.7 2,-0.5 -0.500 15.3-134.0 -90.6 159.7 12.4 -6.9 10.5 49 35 B R E > -KM 54 88C 72 5,-2.2 5,-1.3 39,-0.2 39,-0.2 -0.971 9.6-141.7-119.7 123.6 11.9 -10.5 11.4 50 36 B K T 5S+ 0 0 33 37,-3.4 357,-0.6 -2,-0.5 -1,-0.1 0.862 81.6 41.1 -45.6 -63.1 8.4 -11.8 12.4 51 37 B S T 5S+ 0 0 72 1,-0.2 -1,-0.2 36,-0.1 2,-0.2 -0.910 121.4 27.9-144.7 114.2 9.2 -14.2 15.2 52 37AB P T 5S- 0 0 68 0, 0.0 2,-1.6 0, 0.0 -1,-0.2 0.545 99.9-128.9 -64.5 158.4 11.2 -13.4 17.2 53 38 B Q T 5 + 0 0 36 -2,-0.2 2,-0.2 351,-0.1 -3,-0.2 -0.652 61.3 136.2 -78.4 92.6 10.4 -9.8 16.5 54 39 B E E < -K 49 0C 54 -2,-1.6 -5,-2.2 -5,-1.3 2,-0.6 -0.802 60.0 -93.8-137.6 174.8 14.0 -8.8 15.9 55 40 B L E +K 48 0C 18 -2,-0.2 289,-0.3 -7,-0.2 -7,-0.2 -0.856 36.0 167.9 -98.4 121.1 16.3 -6.8 13.7 56 41 B L E - 0 0 15 -9,-1.9 -8,-0.2 -2,-0.6 2,-0.2 0.845 57.9 -46.7 -97.2 -42.4 17.8 -8.6 10.8 57 42 B b E -K 47 0C 2 -10,-1.4 -10,-0.6 176,-0.1 2,-0.3 -0.526 50.5-107.5-159.4-137.6 19.3 -5.9 8.5 58 43 B G E +K 46 0C 2 176,-0.9 12,-0.4 -12,-0.2 2,-0.3 -0.927 29.7 175.1-167.5 171.2 18.7 -2.6 6.8 59 44 B A E -K 45 0C 0 -14,-0.5 -14,-2.2 -2,-0.3 2,-0.3 -0.975 27.6 -97.4-177.9 169.2 18.0 -1.5 3.2 60 45 B S E -KN 44 68C 0 8,-2.3 8,-2.8 -2,-0.3 2,-1.0 -0.755 24.2-130.6-104.5 150.0 17.2 1.3 0.8 61 46 B L + 0 0 0 -18,-0.8 86,-1.0 -2,-0.3 6,-0.2 -0.816 25.5 177.7 -98.7 95.6 13.8 2.2 -0.7 62 47 B I S S- 0 0 22 -2,-1.0 2,-0.2 4,-0.4 87,-0.2 0.564 71.3 -11.0 -74.8 -9.4 14.6 2.4 -4.5 63 48 B S S S- 0 0 30 3,-1.3 -1,-0.3 -20,-0.1 75,-0.1 -0.810 78.6 -94.4 178.1 148.0 10.9 3.1 -5.3 64 49 B D S S+ 0 0 59 -2,-0.2 74,-2.5 1,-0.2 72,-0.1 0.742 128.4 41.4 -41.3 -32.2 7.6 3.0 -3.4 65 50 B R S S+ 0 0 67 72,-0.2 69,-2.0 68,-0.1 -1,-0.2 0.930 113.9 51.8 -82.7 -52.4 7.2 -0.5 -4.9 66 51 B W E - O 0 133C 11 67,-0.2 -3,-1.3 72,-0.0 -4,-0.4 -0.570 55.0-161.3 -97.0 156.6 10.7 -1.9 -4.5 67 52 B V E - O 0 132C 0 65,-1.6 65,-3.1 -6,-0.2 2,-0.5 -0.994 12.6-148.3-133.4 132.1 13.4 -2.3 -1.7 68 53 B L E +NO 60 131C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.3 -0.898 28.7 156.7-107.3 121.4 17.1 -3.0 -2.4 69 54 B T E - O 0 130C 0 61,-2.5 61,-1.9 -2,-0.5 2,-0.5 -0.885 46.4 -85.0-137.8 171.4 19.0 -5.0 0.1 70 55 B A > - 0 0 0 -12,-0.4 3,-2.1 -2,-0.3 4,-0.3 -0.680 34.6-136.4 -83.6 126.1 22.1 -7.2 0.5 71 56 B A G >> S+ 0 0 0 -2,-0.5 3,-2.8 1,-0.3 4,-2.1 0.860 99.0 62.0 -45.5 -57.9 21.6 -10.7 -0.6 72 57 B H G 34 S+ 0 0 3 1,-0.3 -1,-0.3 2,-0.2 -2,-0.0 0.601 88.5 77.0 -51.7 -10.0 23.4 -12.5 2.3 73 58 B b G <4 S+ 0 0 1 -3,-2.1 -1,-0.3 1,-0.1 -2,-0.2 0.861 113.1 19.3 -67.4 -34.4 20.9 -10.8 4.6 74 59 B L T <4 S+ 0 0 2 -3,-2.8 9,-2.3 -4,-0.3 2,-0.5 0.750 129.1 46.4-105.2 -35.8 18.3 -13.4 3.5 75 60 B L E < +R 82 0D 30 -4,-2.1 -1,-0.2 7,-0.2 7,-0.2 -0.901 57.0 122.3-122.4 111.2 20.5 -16.2 2.1 76 60AB Y E > > -R 81 0D 15 5,-3.3 3,-2.2 -2,-0.5 5,-0.9 -0.529 29.8-172.8-160.4 79.2 23.6 -17.5 3.8 77 60BB P G > 5S+ 0 0 56 0, 0.0 3,-3.2 0, 0.0 4,-0.2 0.863 76.9 73.3 -43.3 -49.8 23.4 -21.3 4.5 78 60CB P G 3 5S+ 0 0 43 0, 0.0 238,-2.1 0, 0.0 44,-0.0 0.613 106.1 40.3 -46.1 -13.7 26.7 -21.5 6.6 79 60DB W G < 5S- 0 0 15 -3,-2.2 3,-0.1 236,-0.2 236,-0.1 -0.007 122.4 -99.4-126.7 31.9 24.7 -19.7 9.4 80 60EB D T < 5S+ 0 0 130 -3,-3.2 2,-0.6 1,-0.2 235,-0.0 0.924 76.4 149.8 52.3 47.7 21.3 -21.5 9.1 81 60FB K E < +R 76 0D 36 -5,-0.9 -5,-3.3 -4,-0.2 2,-0.3 -0.802 6.5 129.1-122.9 93.3 20.1 -18.5 7.1 82 60GB N E -R 75 0D 122 -2,-0.6 2,-0.5 -7,-0.2 -7,-0.2 -0.803 34.8-167.5-141.0 93.9 17.5 -18.9 4.5 83 60HB F - 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