==== 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 08-DEC-05 2C8Z . 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) . 12965.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 59.3 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 . 75 25.9 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 . 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 . 19 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.0 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 1 0 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 . 5 3 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 . 0 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 0 124 0, 0.0 2,-0.4 0, 0.0 148,-0.1 0.000 360.0 360.0 360.0 -46.4 3.6 50.3 49.4 2 -2 A E > - 0 0 95 146,-0.1 3,-1.2 61,-0.1 62,-0.0 -0.945 360.0-131.0-114.1 147.3 6.1 51.9 51.8 3 -1 A A T 3 S+ 0 0 85 -2,-0.4 -1,-0.0 1,-0.3 0, 0.0 0.726 106.7 44.3 -70.2 -21.9 8.5 54.5 50.5 4 0 A D T > S+ 0 0 66 144,-0.1 3,-1.0 237,-0.0 -1,-0.3 0.244 84.4 138.4-108.0 9.4 11.5 52.9 52.1 5 1 A a T < + 0 0 10 -3,-1.2 143,-0.2 1,-0.2 144,-0.1 -0.194 64.3 14.4 -59.3 143.5 10.7 49.3 51.1 6 2 A G T 3 S+ 0 0 0 141,-2.6 236,-1.9 1,-0.2 2,-0.5 0.621 89.8 117.1 77.3 16.7 13.4 46.9 49.9 7 3 A L < - 0 0 34 -3,-1.0 -1,-0.2 140,-0.4 234,-0.1 -0.975 59.6-140.1-119.8 113.2 16.4 49.0 50.9 8 4 A R > > - 0 0 0 -2,-0.5 5,-2.6 1,-0.1 3,-1.6 -0.605 5.2-141.7 -85.9 126.7 18.4 47.1 53.5 9 5 A P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.866 103.6 43.4 -47.6 -40.0 19.8 49.1 56.4 10 6 A L T 3 5S+ 0 0 27 133,-0.5 31,-0.1 30,-0.3 133,-0.1 0.448 130.9 16.8 -93.1 1.3 23.0 47.1 56.4 11 7 A F T X >S+ 0 0 12 -3,-1.6 5,-2.6 29,-0.1 3,-1.5 0.420 130.2 26.0-130.3 -85.1 23.5 47.1 52.6 12 8 A E G > 5S+ 0 0 32 1,-0.3 3,-1.1 3,-0.2 -2,-0.1 0.853 119.9 56.4 -54.9 -41.3 21.6 49.5 50.3 13 9 A K G 3 - 0 0 6 -2,-0.4 3,-0.6 1,-0.1 4,-0.4 -0.454 34.9 -99.4 -82.3 164.8 26.3 41.4 49.7 19 14AA K T 3 S+ 0 0 178 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.683 113.6 23.9 -60.2 -25.4 28.4 38.6 48.5 20 14BA T T >> S+ 0 0 37 2,-0.1 3,-1.4 1,-0.1 4,-0.8 0.409 85.8 99.8-126.9 1.2 26.1 37.2 45.8 21 14CA E H <> S+ 0 0 11 -3,-0.6 4,-1.9 1,-0.3 3,-0.4 0.801 80.2 63.7 -61.3 -27.2 23.7 40.1 44.6 22 14DA R H 3> S+ 0 0 125 -4,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.795 92.7 63.6 -65.7 -25.9 25.9 40.7 41.6 23 14EA E H <> S+ 0 0 40 -3,-1.4 4,-0.9 2,-0.2 -1,-0.2 0.887 105.2 46.3 -62.4 -38.5 25.0 37.1 40.4 24 14FA L H >X S+ 0 0 0 -4,-0.8 3,-0.9 -3,-0.4 4,-0.8 0.954 112.3 48.3 -66.6 -51.5 21.4 38.3 40.2 25 14GA L H >< S+ 0 0 76 -4,-1.9 3,-0.9 1,-0.3 -2,-0.2 0.869 108.1 55.6 -57.9 -40.2 22.3 41.6 38.3 26 14HA E H 3< S+ 0 0 136 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.803 104.9 54.0 -64.8 -26.3 24.4 39.6 35.9 27 14IA S H << S+ 0 0 16 -3,-0.9 2,-2.0 -4,-0.9 -1,-0.2 0.628 85.1 86.2 -80.1 -18.9 21.4 37.4 35.1 28 14JA Y << 0 0 27 -3,-0.9 -1,-0.2 -4,-0.8 136,-0.0 -0.552 360.0 360.0 -84.8 74.0 19.3 40.5 34.3 29 14KA I 0 0 170 -2,-2.0 -1,-0.2 0, 0.0 -2,-0.1 0.784 360.0 360.0 -94.7 360.0 20.5 40.5 30.7 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.1 17.4 25.3 51.6 32 17 B V B +A 222 0A 9 190,-2.8 190,-1.5 1,-0.2 143,-0.1 -0.863 360.0 0.5 -99.2 127.9 19.4 22.6 49.8 33 18 B E S S+ 0 0 128 141,-0.6 -1,-0.2 -2,-0.5 187,-0.2 0.836 101.0 123.3 66.5 38.7 22.9 23.5 48.5 34 19 B G - 0 0 31 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.030 53.4-120.2-101.5-151.1 22.8 27.1 49.7 35 20 B S E -B 185 0B 59 150,-1.4 150,-2.4 -2,-0.1 2,-0.2 -0.909 38.0 -74.3-144.5 171.0 25.1 29.1 52.0 36 21 B D E -B 184 0B 104 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.491 51.7-114.8 -65.7 138.6 24.8 31.0 55.3 37 22 B A - 0 0 7 146,-3.5 2,-0.3 -2,-0.2 -1,-0.1 -0.362 27.2-118.9 -61.4 150.8 23.0 34.3 55.1 38 23 B E > - 0 0 36 1,-0.1 3,-1.7 -2,-0.0 4,-0.3 -0.661 45.0 -84.6 -80.9 155.0 25.0 37.4 55.9 39 24 B I T 3 S+ 0 0 88 -2,-0.3 -1,-0.1 1,-0.3 57,-0.1 -0.395 115.5 8.2 -59.8 128.9 23.8 39.4 58.8 40 25 B G T 3 S+ 0 0 11 104,-0.1 -30,-0.3 54,-0.1 -1,-0.3 0.574 91.9 122.5 78.2 11.7 21.1 41.8 57.7 41 26 B M S < S+ 0 0 6 -3,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.744 83.7 23.2 -79.4 -26.0 20.8 40.3 54.2 42 27 B S > + 0 0 12 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.499 68.9 163.1-139.9 63.7 17.2 39.4 54.4 43 28 B P T 3 S+ 0 0 2 0, 0.0 103,-2.4 0, 0.0 51,-0.1 0.519 74.7 60.5 -71.8 -3.7 15.7 41.8 57.0 44 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.4 103,-0.1 2,-0.2 0.371 78.2 120.0 -94.3 -0.8 12.1 41.0 55.7 45 30 B Q E < -J 61 0C 2 -3,-2.3 49,-0.9 16,-0.2 2,-0.4 -0.477 44.9-169.3 -70.4 130.9 12.5 37.3 56.5 46 31 B V E -JK 60 93C 0 14,-2.5 14,-1.2 -2,-0.2 2,-0.5 -0.959 15.3-142.3-121.7 141.1 10.0 36.1 59.1 47 32 B M E -JK 59 92C 0 45,-2.5 45,-2.7 -2,-0.4 2,-0.6 -0.905 9.9-146.9 -98.5 130.0 9.9 32.8 61.0 48 33 B L E -JK 58 91C 0 10,-3.0 9,-3.3 -2,-0.5 10,-1.2 -0.888 27.3-170.7 -95.4 117.7 6.4 31.3 61.5 49 34 B F E -JK 56 90C 0 41,-2.8 41,-2.5 -2,-0.6 2,-0.4 -0.933 21.7-129.8-124.0 130.1 6.8 29.6 64.9 50 35 B R E > -JK 55 89C 87 5,-3.3 5,-1.0 -2,-0.4 39,-0.2 -0.669 12.0-146.6 -78.9 128.9 4.4 27.2 66.7 51 36 B K T 5S+ 0 0 33 37,-1.7 -1,-0.1 -2,-0.4 38,-0.1 0.931 81.6 46.6 -55.4 -50.6 3.7 28.2 70.3 52 37 B S T 5S+ 0 0 98 36,-0.4 -1,-0.2 1,-0.2 2,-0.2 -0.916 119.0 23.3-152.0 113.1 3.3 24.5 71.6 53 37AB P T 5S- 0 0 70 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 0.588 102.9-121.2 -63.4 162.5 5.4 22.5 70.8 54 38 B Q T 5 + 0 0 45 -2,-0.2 231,-0.4 231,-0.1 2,-0.3 -0.701 61.2 126.5 -80.9 111.6 8.0 25.1 70.1 55 39 B E E < -J 50 0C 68 -5,-1.0 -5,-3.3 -2,-0.7 2,-0.4 -0.987 62.8 -93.5-162.2 159.1 9.0 24.6 66.5 56 40 B L E +J 49 0C 27 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.662 33.0 175.7 -78.6 130.6 9.4 26.2 63.1 57 41 B L E - 0 0 12 -9,-3.3 2,-0.3 1,-0.4 169,-0.2 0.828 56.9 -43.0 -96.7 -47.6 6.4 25.9 60.9 58 42 B b E -J 48 0C 5 -10,-1.2 -10,-3.0 169,-0.1 -1,-0.4 -0.964 56.5 -86.3-169.0 171.0 7.3 28.0 57.8 59 43 B G E +J 47 0C 1 169,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.405 39.4 171.5 -87.8 175.4 8.9 31.1 56.4 60 44 B A E -J 46 0C 0 -14,-1.2 -14,-2.5 -2,-0.1 2,-0.3 -0.903 21.2-127.5-171.9 171.2 7.1 34.3 55.9 61 45 B S E -JL 45 69C 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.7 -0.996 15.4-121.4-142.6 148.8 8.1 37.9 54.9 62 46 B L E + L 0 68C 0 -18,-2.4 86,-2.0 -2,-0.3 6,-0.2 -0.790 28.9 170.0 -92.9 113.9 7.5 41.4 56.3 63 47 B I S S- 0 0 16 4,-1.8 2,-0.2 -2,-0.7 5,-0.2 0.544 70.1 -13.1-101.1 -9.9 5.7 43.7 53.8 64 48 B S S S- 0 0 26 3,-1.3 -1,-0.1 85,-0.1 75,-0.1 -0.894 87.6 -74.8-164.0-162.6 5.0 46.5 56.3 65 49 B D S S+ 0 0 55 -2,-0.2 74,-2.4 1,-0.2 72,-0.1 0.732 129.2 21.9 -84.6 -17.4 5.0 47.2 60.0 66 50 B R S S+ 0 0 29 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.321 110.8 79.4-126.8 7.3 1.8 45.3 60.7 67 51 B W E - M 0 134C 6 67,-0.2 -4,-1.8 65,-0.0 -3,-1.3 -0.971 47.7-176.9-125.4 133.5 1.5 42.8 57.8 68 52 B V E -LM 62 133C 0 65,-2.0 65,-2.3 -2,-0.4 2,-0.4 -0.983 14.5-148.0-125.8 134.5 3.3 39.5 57.1 69 53 B L E +LM 61 132C 0 -8,-2.7 -8,-2.2 -2,-0.4 2,-0.3 -0.823 27.5 150.5-106.7 138.2 2.9 37.5 53.9 70 54 B T E - M 0 131C 0 61,-2.4 61,-2.4 -2,-0.4 2,-0.4 -0.846 48.6 -75.5-148.3-173.6 3.2 33.7 53.8 71 55 B A > - 0 0 0 -12,-0.4 3,-1.8 59,-0.3 4,-0.4 -0.792 34.7-132.1 -90.3 135.4 1.9 30.6 51.9 72 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.4 1,-0.3 3,-2.0 0.865 104.6 64.1 -51.9 -39.3 -1.7 29.6 52.6 73 57 B H G 34 S+ 0 0 21 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.592 90.1 66.1 -68.9 -9.4 -0.6 26.0 53.0 74 58 B b G <4 S+ 0 0 0 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.706 117.3 26.4 -78.6 -23.1 1.6 26.9 56.1 75 59 B L T <4 S+ 0 0 2 -3,-2.0 9,-2.5 -4,-0.4 2,-0.4 0.678 131.2 31.9-106.0 -31.4 -1.7 27.8 57.9 76 60 B L B < +P 83 0D 37 -4,-2.4 -1,-0.3 7,-0.2 7,-0.2 -0.923 57.4 137.8-141.6 107.1 -4.3 25.5 56.1 77 60AB Y > - 0 0 52 5,-2.3 3,-2.3 -2,-0.4 5,-0.4 -0.588 24.0-171.7-149.8 84.1 -3.6 22.1 54.7 78 60BB P G > S+ 0 0 45 0, 0.0 3,-2.7 0, 0.0 -1,-0.1 0.784 80.0 69.0 -47.0 -42.7 -6.3 19.5 55.5 79 60CB P G 3 S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.782 110.3 36.3 -49.7 -27.4 -4.5 16.5 54.1 80 60DB W G < S- 0 0 157 -3,-2.3 0, 0.0 2,-0.1 0, 0.0 0.117 119.2-108.0-110.7 19.2 -2.1 16.9 57.1 81 60EB D < + 0 0 159 -3,-2.7 2,-0.5 1,-0.2 -5,-0.0 0.980 68.0 150.8 50.3 62.7 -4.7 18.0 59.6 82 60FB K + 0 0 41 -5,-0.4 -5,-2.3 2,-0.0 -1,-0.2 -0.976 9.4 140.0-130.8 115.3 -3.5 21.6 59.6 83 60GB N B -P 76 0D 122 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.604 30.4-167.9-151.7 84.0 -5.8 24.5 60.3 84 60HB F - 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