==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 22-JUN-12 4AYY . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.W.BANNER,A.D'ARCY,F.K.WINKLER,K.HILPERT . 298 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14752.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 58.4 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 25.2 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 . 18 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.1 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 2 1 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 . 4 4 1 3 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 5 A G 0 0 133 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-158.7 67.6 27.2 15.2 2 6 A E - 0 0 198 1,-0.1 3,-0.1 3,-0.0 0, 0.0 -0.430 360.0-101.8 -65.6 135.3 64.2 26.3 16.4 3 7 A A - 0 0 88 -2,-0.1 -1,-0.1 1,-0.1 2,-0.0 -0.321 42.1-101.2 -58.8 136.8 61.4 26.8 13.9 4 8 A D + 0 0 68 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.311 54.9 164.8 -53.9 138.9 59.3 29.9 14.4 5 9 A a + 0 0 28 -3,-0.1 144,-0.2 142,-0.1 145,-0.1 -0.985 44.4 21.9-160.3 150.3 55.9 29.2 16.1 6 10 A G S S+ 0 0 0 142,-2.7 244,-1.2 -2,-0.3 2,-0.6 0.579 84.9 112.5 68.8 9.2 53.0 30.9 17.9 7 11 A L - 0 0 34 141,-0.3 -1,-0.2 242,-0.2 242,-0.1 -0.942 64.2-139.9-112.3 108.7 53.7 34.3 16.3 8 12 A R > > - 0 0 0 -2,-0.6 5,-1.9 1,-0.1 3,-1.7 -0.493 4.7-140.1 -78.6 127.8 50.8 35.1 13.9 9 13 A P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.815 103.3 43.1 -52.3 -34.2 51.7 36.8 10.6 10 14 A L T 3 5S+ 0 0 30 134,-0.4 32,-0.1 31,-0.3 -2,-0.1 0.470 128.7 20.6 -95.0 -1.9 48.6 39.1 10.8 11 15 A F T X >S+ 0 0 13 -3,-1.7 5,-2.4 30,-0.1 3,-2.1 0.482 126.2 27.3-124.8 -87.9 48.9 40.0 14.5 12 16 A E G > 5S+ 0 0 21 1,-0.3 3,-1.7 3,-0.2 -5,-0.1 0.876 121.3 55.6 -46.2 -45.8 52.2 39.7 16.6 13 17 A K G 3 - 0 0 3 -2,-0.4 3,-0.7 1,-0.1 4,-0.5 -0.285 35.5 -99.0 -74.2 166.5 43.2 40.7 18.4 19 23 A K T 3 S+ 0 0 173 1,-0.2 -1,-0.1 2,-0.1 19,-0.0 0.684 114.1 22.2 -59.5 -27.2 39.9 41.9 19.8 20 24 A T T >> S+ 0 0 41 2,-0.1 3,-0.8 1,-0.1 4,-0.7 0.372 87.6 100.9-128.2 7.5 39.9 39.8 23.0 21 25 A E H X> S+ 0 0 4 -3,-0.7 4,-1.8 1,-0.2 3,-0.9 0.844 75.9 66.5 -66.9 -31.8 43.5 38.8 23.7 22 26 A R H 3> S+ 0 0 146 -4,-0.5 4,-2.7 1,-0.3 -1,-0.2 0.856 93.0 61.8 -54.9 -36.5 43.8 41.5 26.4 23 27 A E H <> S+ 0 0 52 -3,-0.8 4,-1.1 1,-0.2 -1,-0.3 0.886 104.6 48.2 -54.9 -39.9 41.2 39.5 28.4 24 28 A L H << S+ 0 0 0 -3,-0.9 142,-0.5 -4,-0.7 4,-0.5 0.948 112.3 47.1 -66.2 -50.1 43.7 36.5 28.5 25 29 A L H >< S+ 0 0 47 -4,-1.8 3,-1.8 1,-0.2 4,-0.5 0.920 109.0 54.1 -58.4 -48.3 46.7 38.7 29.6 26 30 A E H >< S+ 0 0 92 -4,-2.7 3,-1.4 1,-0.3 -1,-0.2 0.815 95.9 67.8 -55.4 -34.0 44.7 40.5 32.4 27 31 A S G >< S+ 0 0 9 -4,-1.1 3,-0.5 -3,-0.3 -1,-0.3 0.743 93.6 60.7 -61.0 -21.4 43.8 37.1 33.8 28 32 A Y G < S+ 0 0 28 -3,-1.8 -1,-0.3 -4,-0.5 2,-0.3 0.753 102.3 51.4 -74.5 -26.5 47.4 36.6 34.7 29 33 A I G < 0 0 135 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.1 -0.417 360.0 360.0-115.3 55.4 47.5 39.7 37.0 30 34 A D < 0 0 207 -3,-0.5 -3,-0.0 -2,-0.3 135,-0.0 -0.941 360.0 360.0-119.5 360.0 44.5 39.2 39.4 31 !* 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 32 1 B I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 122.5 31.5 26.9 20.5 33 2 B V B -A 230 0A 10 197,-2.5 197,-1.4 1,-0.2 143,-0.1 -0.813 360.0 -2.2 -93.8 131.4 28.7 28.2 22.8 34 3 B E S S+ 0 0 133 141,-0.5 -1,-0.2 -2,-0.5 194,-0.1 0.770 101.8 121.5 63.3 31.6 28.6 31.9 23.7 35 4 B G - 0 0 27 -3,-0.4 2,-0.3 159,-0.1 159,-0.2 -0.149 53.0-127.7 -98.2-161.5 31.7 32.7 21.7 36 5 B S E -B 193 0B 63 157,-1.9 157,-2.2 -2,-0.1 2,-0.1 -0.930 34.3 -67.4-145.1 175.4 32.1 35.1 18.8 37 6 B D E -B 192 0B 103 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.370 50.4-124.4 -64.0 132.6 33.4 35.3 15.2 38 7 B A - 0 0 6 153,-3.0 2,-0.2 59,-0.1 -1,-0.1 -0.435 23.3-116.5 -68.6 150.8 37.1 34.9 14.9 39 8 B E > - 0 0 49 1,-0.1 3,-1.7 -2,-0.1 4,-0.3 -0.575 47.6 -81.8 -75.1 155.6 39.0 37.6 13.0 40 9 B I T 3 S+ 0 0 99 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.381 116.3 8.7 -58.9 130.7 40.7 36.5 9.8 41 10 B G T 3 S+ 0 0 14 2,-0.1 -31,-0.3 104,-0.1 -1,-0.3 0.556 88.9 125.6 75.0 10.4 44.1 34.9 10.6 42 11 B M S < S+ 0 0 6 -3,-1.7 -2,-0.1 1,-0.3 -34,-0.1 0.736 82.9 26.7 -71.1 -28.5 43.4 34.8 14.4 43 12 B S > + 0 0 13 -4,-0.3 3,-2.1 1,-0.1 -1,-0.3 -0.574 68.3 167.2-132.9 69.2 44.1 31.1 14.6 44 13 B P T 3 S+ 0 0 3 0, 0.0 103,-1.3 0, 0.0 51,-0.1 0.617 76.4 57.3 -70.9 -5.1 46.4 30.2 11.8 45 14 B W T 3 S+ 0 0 2 101,-0.2 18,-2.3 103,-0.1 2,-0.2 0.417 77.1 118.9 -97.2 -3.4 47.1 26.7 13.3 46 15 B Q E < -J 62 0C 3 -3,-2.1 49,-0.9 16,-0.2 2,-0.3 -0.473 45.3-168.4 -65.7 130.2 43.4 25.7 13.3 47 16 B V E -JK 61 94C 0 14,-2.4 14,-1.4 -2,-0.2 2,-0.5 -0.924 13.4-141.9-120.7 144.6 42.8 22.6 11.2 48 17 B M E -JK 60 93C 0 45,-2.6 45,-2.6 -2,-0.3 2,-0.6 -0.937 10.0-144.6-104.1 129.6 39.5 21.1 10.0 49 18 B L E -JK 59 92C 0 10,-3.0 9,-3.1 -2,-0.5 10,-1.0 -0.873 24.6-168.0 -92.5 123.1 39.1 17.3 9.9 50 19 B F E -JK 57 91C 0 41,-3.1 41,-3.2 -2,-0.6 2,-0.3 -0.944 16.5-140.3-126.1 121.6 36.9 16.6 7.0 51 20 B R E > -JK 56 90C 73 5,-2.3 5,-0.8 -2,-0.5 39,-0.2 -0.581 9.6-147.8 -77.0 137.4 35.2 13.3 6.0 52 21 B K T 5S+ 0 0 41 37,-2.0 3,-0.2 1,-0.3 -1,-0.1 0.916 76.8 47.3 -70.9 -46.6 35.2 12.4 2.3 53 22 B S T 5S+ 0 0 105 1,-0.5 -1,-0.3 36,-0.3 2,-0.1 -0.931 121.4 20.4-153.8 114.3 31.9 10.5 2.0 54 23 B P T 5S- 0 0 77 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.663 103.5-124.4 -65.8 152.6 29.5 11.7 3.3 55 24 B Q T 5 + 0 0 78 -3,-0.2 2,-0.3 -2,-0.1 -3,-0.2 -0.583 54.5 137.3 -68.3 113.3 31.0 15.2 3.3 56 25 B E E < -J 51 0C 73 -5,-0.8 -5,-2.3 -2,-0.6 2,-0.5 -0.987 59.5 -99.9-153.1 157.1 30.9 16.4 6.9 57 26 B L E +J 50 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.699 37.3 177.2 -73.8 125.5 33.0 18.2 9.5 58 27 B L E - 0 0 21 -9,-3.1 2,-0.3 -2,-0.5 176,-0.2 0.853 52.0 -41.6 -94.4 -42.1 34.4 15.6 11.9 59 28 B b E -J 49 0C 3 -10,-1.0 -10,-3.0 176,-0.1 -1,-0.4 -0.971 53.1 -95.2-176.8 161.7 36.6 17.5 14.3 60 29 B G E +J 48 0C 2 176,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.460 38.2 171.2 -87.7 172.8 39.1 20.3 14.9 61 30 B A E -J 47 0C 0 -14,-1.4 -14,-2.4 -2,-0.2 2,-0.3 -0.929 22.8-120.5-164.2 178.6 42.9 19.8 15.0 62 31 B S E -JL 46 70C 0 8,-2.3 8,-3.0 -2,-0.3 2,-0.5 -0.996 15.0-123.8-139.0 146.7 46.0 22.0 15.2 63 32 B L E + L 0 69C 0 -18,-2.3 86,-1.9 -2,-0.3 6,-0.2 -0.743 29.4 168.7 -85.7 120.6 49.1 22.4 13.0 64 33 B I - 0 0 23 4,-2.1 2,-0.3 -2,-0.5 5,-0.2 0.622 68.3 -10.1-110.0 -17.6 52.4 21.9 14.9 65 34 B S S S- 0 0 37 3,-1.2 -1,-0.2 82,-0.0 75,-0.1 -0.873 88.9 -76.9-154.5-167.5 54.9 21.8 12.1 66 35 B D S S+ 0 0 74 -2,-0.3 74,-1.8 1,-0.2 72,-0.1 0.646 128.5 24.0 -76.0 -11.6 54.8 21.6 8.3 67 36 B R S S+ 0 0 62 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.389 108.3 79.3-131.6 3.3 53.9 17.9 8.3 68 37 B W E - M 0 135C 17 67,-0.2 -4,-2.1 65,-0.0 -3,-1.2 -0.956 48.2-172.0-123.3 136.9 52.3 17.1 11.6 69 38 B V E -LM 63 134C 0 65,-2.3 65,-1.9 -2,-0.4 2,-0.5 -0.962 12.9-147.9-123.1 136.2 48.8 17.7 12.9 70 39 B L E +LM 62 133C 0 -8,-3.0 -8,-2.3 -2,-0.4 2,-0.2 -0.895 30.4 146.8-107.6 131.5 47.6 17.2 16.5 71 40 B T E - M 0 132C 0 61,-2.5 61,-2.1 -2,-0.5 2,-0.3 -0.817 49.1 -75.0-144.5-176.5 44.1 16.1 17.4 72 41 B A > - 0 0 0 -12,-0.4 3,-1.0 59,-0.2 4,-0.3 -0.702 32.8-133.7 -85.1 142.9 42.0 14.0 19.9 73 42 B A G >> S+ 0 0 0 -2,-0.3 3,-2.2 1,-0.2 4,-2.1 0.895 103.8 62.5 -59.2 -40.6 42.1 10.2 19.6 74 43 B H G 34 S+ 0 0 27 1,-0.3 -1,-0.2 2,-0.2 162,-0.0 0.629 88.8 70.0 -69.2 -13.5 38.4 9.9 19.9 75 44 B b G <4 S+ 0 0 0 -3,-1.0 -1,-0.3 1,-0.1 -2,-0.2 0.739 116.0 23.8 -65.2 -24.9 38.0 11.9 16.6 76 45 B L T <4 S+ 0 0 1 -3,-2.2 9,-2.8 -4,-0.3 2,-0.4 0.727 128.7 34.0-112.8 -32.6 39.4 8.8 14.8 77 46 B L E < +P 84 0D 39 -4,-2.1 -1,-0.3 7,-0.2 7,-0.2 -0.948 52.7 139.1-139.5 109.0 38.7 5.8 17.0 78 47 B Y E > > -P 83 0D 61 5,-2.5 5,-2.0 -2,-0.4 3,-1.5 -0.674 23.1-172.0-146.3 92.2 35.8 5.2 19.3 79 48 B P G > 5S+ 0 0 49 0, 0.0 3,-3.0 0, 0.0 -1,-0.1 0.820 77.0 71.9 -58.1 -37.3 34.6 1.5 19.1 80 49 B P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.758 112.0 32.9 -51.6 -24.9 31.4 1.9 21.2 81 50 B W G < 5S- 0 0 198 -3,-1.5 3,-0.1 2,-0.1 -3,-0.0 -0.080 118.2-110.7-116.6 30.8 29.9 3.8 18.2 82 51 B D T < 5 + 0 0 154 -3,-3.0 2,-0.6 1,-0.2 -5,-0.0 0.763 64.1 155.9 46.5 36.0 31.8 1.8 15.6 83 52 B K E < +P 78 0D 53 -5,-2.0 -5,-2.5 -9,-0.0 -1,-0.2 -0.829 3.0 146.6 -93.6 118.7 34.0 4.8 14.7 84 53 B N E -P 77 0D 117 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.535 25.4-168.5-154.5 78.9 37.3 3.7 13.2 85 54 B F - 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