==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 02-MAR-95 1TBQ . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.VAN DE LOCHT,D.LAMBA,W.BODE . 822 6 20 18 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36704.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 519 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 197 24.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 1 0.1 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 . 72 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 2 0 0 5 2 3 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 11 10 10 5 9 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 . 2 4 0 0 0 2 0 0 2 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 1UL T 0 0 89 0, 0.0 2,-1.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 125.3 48.0 31.4 23.4 2 1TL S - 0 0 100 5,-0.1 5,-0.1 2,-0.1 18,-0.0 -0.679 360.0-172.8 -73.9 104.2 46.8 28.4 21.4 3 1SL E - 0 0 92 -2,-1.0 -1,-0.0 17,-0.1 18,-0.0 0.013 53.1 -49.7 -79.9-157.8 44.4 27.0 23.9 4 1RL D S S- 0 0 143 1,-0.2 -2,-0.1 -2,-0.0 -1,-0.0 0.649 127.7 -26.8 -50.7 -15.3 42.5 23.7 23.6 5 1QL H S S+ 0 0 131 15,-0.1 -1,-0.2 0, 0.0 -3,-0.1 0.437 96.9 124.3-177.8 -10.7 41.4 24.8 20.1 6 1PL F - 0 0 17 14,-0.1 14,-0.1 -5,-0.1 15,-0.1 -0.157 52.2-132.5 -69.1 168.2 41.2 28.6 19.5 7 1OL Q - 0 0 89 12,-0.1 2,-0.2 -5,-0.1 -5,-0.1 -0.886 22.8-161.1-119.2 86.3 43.0 30.6 16.8 8 1NL P - 0 0 43 0, 0.0 -6,-0.0 0, 0.0 3,-0.0 -0.529 7.1-171.8 -67.8 145.0 44.5 33.6 18.5 9 1ML F + 0 0 91 -2,-0.2 2,-0.2 2,-0.0 0, 0.0 0.745 59.1 55.7-108.8 -33.6 45.4 36.4 16.0 10 1LL F S S- 0 0 14 6,-0.1 2,-0.6 1,-0.0 6,-0.0 -0.638 91.5 -94.7-101.4 162.2 47.3 39.0 17.9 11 1KL N >> - 0 0 63 -2,-0.2 4,-3.9 1,-0.1 3,-1.0 -0.635 26.4-144.0 -78.3 118.3 50.5 38.7 20.0 12 1JL E H 3> S+ 0 0 101 -2,-0.6 4,-1.2 1,-0.3 -1,-0.1 0.765 99.4 57.1 -50.3 -32.8 49.7 38.2 23.7 13 1IL K H 34 S+ 0 0 165 2,-0.2 -1,-0.3 1,-0.2 4,-0.1 0.878 121.6 25.3 -68.6 -40.6 52.7 40.3 24.7 14 1HL T H <4 S+ 0 0 14 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.739 130.0 43.9 -94.7 -26.2 51.5 43.4 22.7 15 1GL F H < S- 0 0 3 -4,-3.9 71,-0.5 1,-0.2 72,-0.2 0.940 99.1-139.4 -83.3 -54.2 47.8 42.5 22.7 16 1FL G < - 0 0 3 -4,-1.2 2,-0.3 -5,-0.3 -1,-0.2 -0.592 40.3 -35.3 115.7-178.9 47.3 41.5 26.3 17 1EL A S S+ 0 0 38 -2,-0.2 68,-1.9 1,-0.1 69,-0.1 -0.598 103.7 60.4 -80.2 133.5 45.2 38.7 28.0 18 1DL G B > +A 84 0A 17 -2,-0.3 3,-2.5 66,-0.2 4,-0.2 -0.501 63.6 85.3 160.6 -85.1 41.9 37.9 26.2 19 1CL E G > S+ 0 0 12 64,-0.5 3,-2.3 1,-0.3 -12,-0.1 0.635 88.8 60.9 -16.5 -58.6 41.7 36.6 22.6 20 1BL A G 3 S+ 0 0 10 1,-0.3 -1,-0.3 -14,-0.1 -17,-0.1 0.845 119.1 27.1 -46.4 -44.6 42.3 33.0 23.4 21 1AL D G X S+ 0 0 49 -3,-2.5 3,-0.7 -15,-0.1 -1,-0.3 -0.049 97.1 141.6-110.8 29.7 39.2 32.8 25.6 22 1 L a T < + 0 0 0 -3,-2.3 146,-0.2 1,-0.2 147,-0.1 -0.239 55.1 19.4 -75.6 159.1 37.2 35.5 23.9 23 2 L G T 3 S+ 0 0 0 144,-2.9 246,-0.8 245,-0.2 2,-0.6 0.627 87.8 113.4 61.9 15.7 33.5 35.7 23.2 24 3 L L < - 0 0 29 -3,-0.7 -1,-0.1 143,-0.3 244,-0.1 -0.888 64.3-139.5-119.8 94.6 32.5 33.1 25.7 25 4 L R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-0.8 -0.343 2.7-141.4 -59.3 126.7 30.5 34.9 28.4 26 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.842 102.2 42.0 -54.0 -40.7 31.3 33.8 32.0 27 6 L L T 3 5S+ 0 0 33 136,-0.4 6,-0.1 33,-0.3 34,-0.1 0.585 130.7 18.4 -87.2 -11.2 27.6 34.0 33.0 28 7 L F T X >S+ 0 0 13 -3,-0.8 5,-1.9 32,-0.2 3,-1.5 0.612 124.4 33.8-120.3 -85.5 26.2 32.5 29.9 29 8 L E G > 5S+ 0 0 20 1,-0.3 3,-2.5 3,-0.2 -5,-0.1 0.884 118.1 55.6 -42.1 -51.3 28.2 30.4 27.5 30 9 L K G 3 > - 0 0 6 -2,-0.3 3,-1.0 1,-0.1 4,-0.5 -0.583 35.7 -96.3 -94.0 166.0 19.9 34.9 27.1 36 14AL Q T 34 S+ 0 0 130 1,-0.2 3,-0.1 -2,-0.2 4,-0.1 0.826 119.5 23.0 -46.6 -49.2 16.2 35.9 26.4 37 14BL T T >4 S+ 0 0 13 1,-0.1 3,-0.7 2,-0.1 4,-0.4 0.224 92.7 105.5-106.7 11.5 16.6 37.0 22.8 38 14CL E T X> S+ 0 0 2 -3,-1.0 3,-2.2 1,-0.2 4,-0.7 0.945 72.8 58.4 -57.0 -52.6 19.7 35.0 21.9 39 14DL K H 3X S+ 0 0 116 -4,-0.5 4,-2.3 1,-0.3 5,-0.2 0.763 86.8 78.1 -51.2 -30.0 17.9 32.4 19.8 40 14EL E H <> S+ 0 0 55 -3,-0.7 4,-1.0 1,-0.2 -1,-0.3 0.847 96.6 47.5 -48.0 -37.0 16.5 35.1 17.5 41 14FL L H X> S+ 0 0 0 -3,-2.2 3,-1.0 -4,-0.4 4,-0.6 0.966 109.3 49.6 -71.3 -54.2 20.0 35.1 15.9 42 14GL F H 3< S+ 0 0 76 -4,-0.7 3,-0.5 1,-0.3 -2,-0.2 0.772 108.2 57.3 -57.1 -26.8 20.4 31.4 15.5 43 14HL E H 3X S+ 0 0 111 -4,-2.3 4,-0.6 1,-0.2 -1,-0.3 0.825 99.0 57.9 -75.2 -30.0 16.9 31.3 13.9 44 14IL S H 4 S+ 0 0 123 -2,-2.1 3,-2.9 137,-0.1 -2,-0.1 -0.248 120.0 49.2-168.5 -82.4 18.4 30.1 7.4 47 14LL E H 3< S+ 0 0 135 -4,-0.6 -2,-0.1 1,-0.3 -3,-0.1 0.641 95.7 82.1 -50.6 -16.0 15.3 32.2 6.5 48 14ML G T 3< 0 0 16 -4,-1.0 -1,-0.3 -5,-0.2 136,-0.1 0.895 360.0 360.0 -58.0 -39.3 17.9 35.0 6.1 49 15 L R < 0 0 206 -3,-2.9 -2,-0.2 -5,-0.2 -1,-0.1 0.797 360.0 360.0-111.2 360.0 18.7 33.7 2.6 50 !* 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 51 16 H I > 0 0 1 0, 0.0 3,-0.6 0, 0.0 199,-0.2 0.000 360.0 360.0 360.0 126.8 19.0 52.3 21.6 52 17 H V B 3 +B 249 0B 12 197,-2.2 197,-1.5 1,-0.2 143,-0.1 -0.493 360.0 0.7 -82.5 146.4 15.6 52.7 20.0 53 18 H E T 3 S+ 0 0 124 141,-0.7 -1,-0.2 195,-0.2 194,-0.2 0.765 99.6 122.3 45.2 44.6 12.8 50.1 20.3 54 19 H G < - 0 0 28 -3,-0.6 2,-0.3 159,-0.1 159,-0.2 -0.447 56.0-115.6-116.4-167.2 14.7 47.7 22.4 55 20 H Q E -C 212 0C 94 157,-1.7 157,-1.3 -2,-0.2 0, 0.0 -0.942 42.2 -81.0-132.2 151.5 14.4 45.9 25.8 56 21 H D E -C 211 0C 96 -2,-0.3 155,-0.2 155,-0.2 2,-0.1 -0.123 50.7-120.8 -50.9 143.7 16.6 46.1 29.0 57 22 H A - 0 0 9 153,-2.4 2,-0.2 59,-0.1 -1,-0.1 -0.336 22.4-114.1 -82.4 169.8 19.7 44.0 28.9 58 23 H E > - 0 0 42 -2,-0.1 3,-1.2 1,-0.1 2,-0.5 -0.497 40.6 -84.7 -98.0 170.0 20.4 41.2 31.3 59 24 H V T 3 S+ 0 0 81 1,-0.2 -1,-0.1 -2,-0.2 57,-0.1 -0.671 115.5 9.7 -80.5 124.5 23.3 41.2 33.7 60 25 H G T 3 S+ 0 0 12 -2,-0.5 -33,-0.3 55,-0.2 -1,-0.2 0.558 88.3 126.2 86.3 11.0 26.4 39.9 32.1 61 26 H L S < S+ 0 0 3 -3,-1.2 -2,-0.1 1,-0.3 -36,-0.1 0.871 82.1 25.8 -67.5 -40.5 24.9 40.0 28.6 62 27 H S > + 0 0 13 -4,-0.3 3,-2.2 1,-0.1 -1,-0.3 -0.673 64.9 172.3-126.8 78.5 27.7 42.2 27.1 63 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 -1,-0.1 0.620 84.3 50.9 -60.2 -15.3 30.9 41.6 29.2 64 29 H W T 3 S+ 0 0 2 101,-0.2 2,-1.4 103,-0.1 18,-0.6 0.412 75.9 124.8-101.2 -1.9 32.8 43.7 26.6 65 30 H Q E < -L 81 0D 5 -3,-2.2 49,-0.4 16,-0.2 50,-0.4 -0.430 42.2-171.6 -69.2 92.8 30.4 46.6 26.7 66 31 H V E -L 80 0D 0 14,-1.6 14,-2.5 -2,-1.4 2,-0.4 -0.537 12.5-145.6 -87.3 146.9 32.6 49.6 27.4 67 32 H M E -LM 79 112D 0 45,-2.1 45,-1.8 12,-0.3 2,-0.7 -0.944 5.1-146.0-114.3 130.1 31.3 53.1 28.2 68 33 H L E -LM 78 111D 0 10,-2.0 9,-2.4 -2,-0.4 10,-1.3 -0.898 22.9-170.5 -98.9 111.1 33.2 56.2 27.1 69 34 H F E -LM 76 110D 15 41,-2.5 41,-3.2 -2,-0.7 7,-0.2 -0.880 17.7-132.1-109.7 128.9 32.6 58.9 29.9 70 35 H R E - M 0 109D 55 5,-2.8 5,-0.3 -2,-0.4 39,-0.2 -0.467 12.0-140.5 -76.0 148.7 33.7 62.5 29.5 71 36 H K S S+ 0 0 39 37,-1.6 -1,-0.1 1,-0.3 38,-0.1 0.941 81.3 44.4 -77.3 -53.8 35.5 64.0 32.4 72 37 H S S S+ 0 0 83 36,-0.3 -1,-0.3 1,-0.3 2,-0.2 -0.884 119.2 29.1-142.5 111.9 34.1 67.5 32.6 73 37AH P S S- 0 0 57 0, 0.0 2,-2.2 0, 0.0 -1,-0.3 0.450 99.8-125.6 -69.2 158.7 31.1 67.6 32.4 74 38 H Q + 0 0 81 -2,-0.2 2,-0.3 634,-0.1 -3,-0.2 -0.511 63.1 135.0 -77.4 81.4 30.5 64.2 33.8 75 39 H E - 0 0 26 -2,-2.2 -5,-2.8 -5,-0.3 2,-0.3 -0.841 61.1 -97.0-129.7 167.1 28.5 62.9 30.9 76 40 H L E +L 69 0D 20 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.614 34.2 174.3 -83.4 137.4 28.1 60.0 28.5 77 41 H L E - 0 0 1 -9,-2.4 555,-2.4 1,-0.5 2,-0.3 0.790 55.3 -54.9-107.4 -58.2 30.0 60.3 25.2 78 42 H b E -L 68 0D 1 -10,-1.3 -10,-2.0 553,-0.2 -1,-0.5 -0.835 53.7 -96.4-162.3-159.8 29.6 57.0 23.4 79 43 H G E -L 67 0D 5 176,-3.1 12,-0.3 -2,-0.3 2,-0.3 -0.701 32.6-177.3-129.0 177.9 30.2 53.3 24.0 80 44 H A E -L 66 0D 0 -14,-2.5 -14,-1.6 -2,-0.2 2,-0.3 -0.916 19.8-109.6-163.0-177.0 33.0 50.9 23.0 81 45 H S E -LN 65 89D 0 8,-2.2 8,-2.4 -2,-0.3 2,-0.5 -0.919 16.7-129.6-131.0 158.4 34.2 47.4 23.1 82 46 H L E + N 0 88D 0 -18,-0.6 86,-2.4 -2,-0.3 6,-0.2 -0.924 26.0 167.5-110.3 123.1 36.9 45.4 24.9 83 47 H I S S- 0 0 2 4,-1.9 -64,-0.5 -2,-0.5 2,-0.3 0.603 71.2 -3.6-108.5 -16.3 39.2 43.2 22.8 84 48 H S B S-A 18 0A 0 3,-1.3 -1,-0.3 -66,-0.2 -66,-0.2 -0.943 87.2 -83.6-161.9 173.3 41.9 42.5 25.5 85 49 H D S S+ 0 0 15 -68,-1.9 74,-2.6 -2,-0.3 -69,-0.1 0.673 129.0 24.3 -62.5 -14.3 42.7 43.4 29.1 86 50 H R S S+ 0 0 61 -71,-0.5 69,-3.4 72,-0.2 2,-0.4 0.551 107.7 77.3-126.5 -13.7 44.4 46.6 27.8 87 51 H W E - 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