==== 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/HYDROLASE INHIBITOR 09-DEC-05 2C93 . COMPND 2 MOLECULE: THROMBIN, LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.HOWARD,C.ABELL,W.BLAKEMORE,R.CARR,G.CHESSARI,M.CONGREVE,S. . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 60.7 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 . 76 26.2 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 . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.7 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 1 2 0 0 0 1 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 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 -3 A G 0 0 105 0, 0.0 2,-0.3 0, 0.0 148,-0.1 0.000 360.0 360.0 360.0 167.4 4.8 50.3 48.4 2 -2 A E > - 0 0 67 61,-0.3 3,-3.0 146,-0.2 148,-0.0 -0.522 360.0-114.2 -70.2 133.0 6.3 51.6 51.7 3 -1 A A T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.3 0, 0.0 0.723 111.7 32.4 -37.8 -44.2 8.6 54.6 51.0 4 0 A D T > S+ 0 0 71 144,-0.0 3,-1.2 2,-0.0 -1,-0.3 0.121 86.6 144.3-106.7 20.7 11.8 52.8 52.2 5 1 A a T < + 0 0 10 -3,-3.0 143,-0.2 1,-0.2 144,-0.1 -0.194 64.4 14.0 -68.2 147.7 11.0 49.2 51.2 6 2 A G T 3 S+ 0 0 0 141,-2.7 236,-1.4 235,-0.2 2,-0.6 0.572 90.7 117.9 72.4 10.7 13.6 46.8 49.9 7 3 A L < - 0 0 37 -3,-1.2 -1,-0.2 140,-0.3 234,-0.1 -0.947 58.7-143.3-113.3 110.0 16.5 49.0 51.0 8 4 A R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.6 -0.579 6.4-141.4 -81.2 126.3 18.5 47.1 53.6 9 5 A P T 3 5S+ 0 0 10 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.870 103.2 42.9 -49.7 -39.8 20.1 49.0 56.5 10 6 A L T 3 5S+ 0 0 28 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.436 131.1 18.1 -92.3 2.8 23.3 47.0 56.4 11 7 A F T X>>S+ 0 0 12 -3,-1.6 5,-2.1 29,-0.1 3,-1.5 0.351 128.7 24.1-131.4 -91.5 23.6 47.0 52.6 12 8 A E G >45S+ 0 0 31 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.883 120.9 55.5 -53.3 -44.0 21.8 49.4 50.3 13 9 A K G 34> S+ 0 0 42 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.406 86.2 100.1-128.0 3.6 26.3 37.2 45.7 21 14CA E H >> S+ 0 0 19 -3,-0.3 4,-1.7 1,-0.2 3,-0.7 0.830 79.7 63.0 -60.8 -29.9 23.9 40.0 44.7 22 14DA R H 3> S+ 0 0 134 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.835 92.6 63.2 -62.9 -33.6 26.1 40.6 41.6 23 14EA E H <> S+ 0 0 49 -3,-1.0 4,-0.8 1,-0.2 -1,-0.2 0.856 104.7 48.6 -56.5 -34.0 25.2 37.1 40.4 24 14FA L H XX S+ 0 0 0 -4,-0.8 4,-0.7 -3,-0.7 3,-0.7 0.935 110.7 48.1 -71.3 -47.6 21.7 38.4 40.2 25 14GA L H >< S+ 0 0 99 -4,-1.7 3,-1.2 1,-0.2 -2,-0.2 0.914 109.0 54.8 -58.4 -43.5 22.6 41.6 38.3 26 14HA E H 3< S+ 0 0 131 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.740 104.2 54.8 -64.8 -25.2 24.7 39.6 35.8 27 14IA S H << S+ 0 0 15 -4,-0.8 2,-2.1 -3,-0.7 -1,-0.3 0.643 85.2 87.5 -78.3 -16.7 21.6 37.4 35.1 28 14JA Y << 0 0 27 -3,-1.2 -1,-0.2 -4,-0.7 136,-0.1 -0.389 360.0 360.0 -86.6 63.5 19.5 40.4 34.2 29 14KA I 0 0 176 -2,-2.1 -1,-0.2 -3,-0.1 -2,-0.1 0.968 360.0 360.0 -86.1 360.0 20.5 40.4 30.5 30 !* 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 31 16 B I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 130.8 17.6 25.2 51.7 32 17 B V B -A 222 0A 12 190,-2.6 190,-1.3 1,-0.2 143,-0.1 -0.837 360.0 -0.1 -97.7 137.4 19.6 22.6 49.8 33 18 B E S S+ 0 0 130 141,-0.6 -1,-0.2 -2,-0.4 187,-0.2 0.824 102.2 124.3 55.6 35.9 23.1 23.5 48.4 34 19 B G - 0 0 32 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.158 53.0-123.1 -99.0-158.7 22.9 27.1 49.7 35 20 B S E -B 185 0B 60 150,-2.0 150,-2.1 -2,-0.1 2,-0.2 -0.914 36.4 -73.6-141.3 168.3 25.2 29.0 52.0 36 21 B D E -B 184 0B 105 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.468 51.4-120.5 -60.3 132.1 25.0 30.9 55.3 37 22 B A - 0 0 5 146,-3.2 2,-0.1 -2,-0.2 -1,-0.1 -0.415 25.9-115.5 -63.2 148.3 23.2 34.2 54.9 38 23 B E > - 0 0 40 1,-0.1 3,-1.7 -2,-0.1 4,-0.3 -0.489 45.8 -82.0 -75.7 160.3 25.2 37.4 55.9 39 24 B I T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.421 116.7 6.1 -65.2 133.8 24.0 39.4 58.8 40 25 B G T 3 S+ 0 0 11 2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.613 92.3 125.2 69.1 13.1 21.1 41.7 57.8 41 26 B M S < S+ 0 0 8 -3,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.779 82.9 24.0 -73.6 -29.4 21.1 40.2 54.3 42 27 B S S > S+ 0 0 13 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.577 70.0 164.5-136.1 67.2 17.4 39.3 54.4 43 28 B P T 3 S+ 0 0 1 0, 0.0 103,-2.1 0, 0.0 51,-0.2 0.575 75.0 59.6 -73.8 -5.1 15.8 41.7 57.0 44 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.412 78.1 118.9 -93.2 -3.9 12.3 41.0 55.8 45 30 B Q E < -J 61 0C 2 -3,-2.2 49,-0.9 16,-0.2 50,-0.4 -0.502 44.3-170.4 -70.9 130.9 12.7 37.2 56.6 46 31 B V E -JK 60 93C 0 14,-2.1 14,-0.9 -2,-0.2 2,-0.5 -0.902 16.7-139.9-121.0 144.2 10.2 36.0 59.2 47 32 B M E -JK 59 92C 0 45,-2.6 45,-2.8 -2,-0.3 2,-0.6 -0.940 10.6-146.2-102.5 129.3 10.0 32.7 61.1 48 33 B L E -JK 58 91C 0 10,-2.8 9,-3.1 -2,-0.5 10,-1.0 -0.870 27.7-169.1 -91.2 119.9 6.5 31.2 61.6 49 34 B F E -JK 56 90C 0 41,-3.5 41,-2.7 -2,-0.6 2,-0.2 -0.947 19.7-133.2-128.0 126.1 6.8 29.6 65.0 50 35 B R E > -JK 55 89C 84 5,-3.2 5,-1.0 -2,-0.5 39,-0.2 -0.574 11.1-147.4 -75.7 137.8 4.4 27.1 66.7 51 36 B K T 5S+ 0 0 41 37,-2.4 3,-0.1 1,-0.3 -1,-0.1 0.922 80.0 46.9 -72.1 -46.3 3.7 27.9 70.4 52 37 B S T 5S+ 0 0 102 36,-0.4 -1,-0.3 1,-0.3 2,-0.2 -0.926 121.3 21.8-149.6 114.2 3.3 24.4 71.7 53 37AB P T 5S- 0 0 74 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 0.656 103.6-121.7 -68.2 161.4 5.3 22.4 70.8 54 38 B Q T 5 + 0 0 64 -2,-0.2 231,-0.3 -3,-0.1 2,-0.3 -0.657 57.7 136.5 -80.7 109.5 7.9 25.0 70.1 55 39 B E E < -J 50 0C 67 -5,-1.0 -5,-3.2 -2,-0.8 2,-0.5 -0.996 59.6-100.6-156.2 155.4 8.8 24.5 66.5 56 40 B L E +J 49 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.668 35.2 173.7 -74.8 124.1 9.5 26.1 63.1 57 41 B L E - 0 0 22 -9,-3.1 2,-0.3 -2,-0.5 169,-0.2 0.866 56.0 -40.2 -95.1 -50.7 6.5 25.9 60.9 58 42 B b E -J 48 0C 3 -10,-1.0 -10,-2.8 169,-0.1 -1,-0.4 -0.936 55.1 -94.0-162.2 172.2 7.4 27.9 57.9 59 43 B G E +J 47 0C 0 169,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.405 40.2 168.2 -89.6-177.0 9.1 31.0 56.5 60 44 B A E -J 46 0C 0 -14,-0.9 -14,-2.1 -2,-0.1 2,-0.3 -0.933 23.3-115.9 179.7 176.3 7.3 34.2 55.8 61 45 B S E -JL 45 69C 0 8,-2.4 8,-2.8 -2,-0.3 2,-0.6 -0.998 13.0-124.8-144.3 146.1 8.1 37.9 54.9 62 46 B L E + L 0 68C 0 -18,-2.1 86,-2.1 -2,-0.3 6,-0.2 -0.803 29.9 165.8 -88.6 113.6 7.6 41.4 56.3 63 47 B I S S- 0 0 16 4,-2.1 -61,-0.3 -2,-0.6 2,-0.3 0.462 70.6 -8.0-108.0 -6.5 5.8 43.7 53.9 64 48 B S S S- 0 0 27 3,-1.2 -1,-0.2 -63,-0.1 3,-0.2 -0.911 88.0 -80.2-163.9-173.1 4.9 46.5 56.4 65 49 B D S S+ 0 0 71 -2,-0.3 74,-2.2 1,-0.2 72,-0.1 0.698 129.3 25.1 -73.2 -16.8 5.1 47.1 60.2 66 50 B R S S+ 0 0 30 72,-0.2 69,-2.4 1,-0.1 2,-0.4 0.345 109.5 77.4-126.8 7.6 1.9 45.2 60.7 67 51 B W E - M 0 134C 9 67,-0.2 -4,-2.1 -3,-0.2 -3,-1.2 -0.977 47.5-176.1-130.8 131.8 1.6 42.7 57.8 68 52 B V E -LM 62 133C 0 65,-2.3 65,-2.3 -2,-0.4 2,-0.3 -0.982 13.8-148.3-126.2 134.7 3.4 39.5 57.1 69 53 B L E +LM 61 132C 0 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.3 -0.792 28.3 147.3-106.5 140.6 3.0 37.4 53.9 70 54 B T E - M 0 131C 0 61,-2.3 61,-1.7 -2,-0.3 2,-0.4 -0.880 49.8 -71.1-152.2-173.7 3.3 33.6 53.8 71 55 B A > - 0 0 0 -12,-0.4 3,-1.8 -2,-0.3 4,-0.4 -0.760 35.3-132.2 -89.4 133.0 2.0 30.5 52.0 72 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.3 3,-1.7 0.840 104.8 62.2 -47.3 -39.9 -1.6 29.4 52.7 73 57 B H G 34 S+ 0 0 28 1,-0.3 -1,-0.3 2,-0.2 176,-0.0 0.629 89.6 67.4 -72.2 -14.3 -0.5 25.8 53.2 74 58 B b G <4 S+ 0 0 0 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.687 117.9 25.5 -69.7 -22.7 1.7 26.8 56.2 75 59 B L T <4 S+ 0 0 2 -3,-1.7 9,-2.2 -4,-0.4 2,-0.4 0.705 130.6 33.1-108.6 -34.6 -1.6 27.7 58.0 76 60 B L E < +P 83 0D 34 -4,-2.7 -1,-0.2 7,-0.2 7,-0.2 -0.943 52.9 136.6-139.4 111.3 -4.2 25.4 56.2 77 60AB Y E > > -P 82 0D 58 5,-2.8 5,-2.0 -2,-0.4 3,-1.8 -0.587 22.6-174.1-149.3 83.8 -3.8 22.0 54.8 78 60BB P G > 5S+ 0 0 46 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.794 77.2 70.0 -51.8 -37.1 -6.7 19.7 55.7 79 60CB P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.827 111.2 33.6 -51.3 -33.3 -5.3 16.5 54.2 80 60DB W G < 5S- 0 0 176 -3,-1.8 -3,-0.0 2,-0.1 0, 0.0 0.058 120.7-106.4-107.3 21.5 -2.6 16.5 57.0 81 60EB D T < 5 + 0 0 157 -3,-2.6 2,-0.7 1,-0.2 -5,-0.0 0.757 67.4 153.3 56.1 31.8 -5.0 18.0 59.6 82 60FB K E < +P 77 0D 48 -5,-2.0 -5,-2.8 1,-0.1 -1,-0.2 -0.830 3.4 139.2 -91.7 116.8 -3.3 21.4 59.5 83 60GB N E -P 76 0D 118 -2,-0.7 -7,-0.2 -7,-0.2 2,-0.1 -0.460 27.7-172.6-152.9 77.0 -5.6 24.3 60.5 84 60HB F - 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