==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-JUN-05 2A1D . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.FRIEDRICH,P.PANIZZI,S.KAWABATA,W.BODE,P.E.BOCK,P.FUENTES-P . 1166 8 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 56892.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 815 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 4 0.3 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 . 91 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 155 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 360 30.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.3 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 2 2 2 0 0 0 0 2 0 0 2 0 2 0 0 0 0 2 2 0 0 2 2 0 0 2 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 . 12 6 4 8 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 2 0 2 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 1MA F 0 0 108 0, 0.0 2,-0.2 0, 0.0 11,-0.0 0.000 360.0 360.0 360.0 37.4 2.4 80.3 53.9 2 1LA F - 0 0 14 6,-0.1 2,-0.7 5,-0.0 3,-0.0 -0.701 360.0-109.1-111.5 166.4 -0.7 78.3 52.9 3 1KA N >> - 0 0 51 -2,-0.2 3,-3.8 1,-0.1 4,-1.8 -0.876 23.0-135.5 -99.5 114.6 -4.3 78.7 53.7 4 1JA E H 3> S+ 0 0 119 -2,-0.7 4,-2.4 1,-0.3 -1,-0.1 0.770 101.6 73.4 -34.6 -38.6 -5.5 75.9 56.1 5 1IA K H 34 S+ 0 0 188 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.627 118.0 16.6 -58.1 -10.1 -8.6 75.5 53.9 6 1HA T H <4 S+ 0 0 23 -3,-3.8 -2,-0.2 2,-0.2 -1,-0.2 0.556 134.9 39.2-131.8 -29.2 -6.3 73.8 51.4 7 1GA F H < S- 0 0 3 -4,-1.8 70,-0.5 1,-0.2 71,-0.4 0.581 102.2-129.3-100.6 -14.3 -3.1 72.9 53.3 8 1FA G < - 0 0 0 -4,-2.4 3,-0.4 -5,-0.4 -1,-0.2 -0.166 35.8 -59.0 86.6 173.1 -4.8 71.8 56.5 9 1EA A S S+ 0 0 50 1,-0.2 68,-0.3 2,-0.1 69,-0.2 -0.378 99.9 71.2 -87.5 169.7 -3.8 73.0 60.0 10 1DA G > + 0 0 15 66,-0.1 4,-2.1 -2,-0.1 -1,-0.2 0.052 65.5 106.6 113.4 -22.8 -0.5 72.7 61.7 11 1CA E T 4 S+ 0 0 43 -3,-0.4 3,-0.2 1,-0.2 -2,-0.1 0.908 79.6 50.5 -50.8 -52.7 1.3 75.3 59.6 12 1BA A T 4 S+ 0 0 74 1,-0.2 -1,-0.2 149,-0.0 -3,-0.0 0.884 119.1 35.0 -54.7 -48.3 1.3 77.8 62.4 13 1AA D T >4 S+ 0 0 75 2,-0.0 3,-1.2 147,-0.0 -1,-0.2 0.583 87.6 138.5 -86.8 -13.1 2.8 75.4 65.0 14 1 A a T 3< + 0 0 8 -4,-2.1 146,-0.3 1,-0.2 147,-0.1 0.275 61.0 24.9 -28.8 156.3 5.0 73.5 62.6 15 2 A G T 3 S+ 0 0 0 144,-1.5 2,-0.7 245,-0.2 246,-0.5 0.362 88.4 112.9 66.5 -2.9 8.5 72.6 63.7 16 3 A L < - 0 0 33 -3,-1.2 -1,-0.1 143,-0.3 244,-0.1 -0.887 59.9-142.1-108.0 112.9 8.0 72.6 67.5 17 4 A R > - 0 0 0 -2,-0.7 3,-3.6 1,-0.2 4,-0.4 -0.594 2.8-149.6 -78.7 107.6 8.2 69.2 69.1 18 5 A P T 3 S+ 0 0 17 0, 0.0 -1,-0.2 0, 0.0 137,-0.1 0.599 99.6 45.2 -48.3 -15.7 5.6 68.8 71.9 19 6 A L T 3 S+ 0 0 37 33,-0.3 -2,-0.1 136,-0.2 4,-0.1 0.290 133.8 11.7-114.7 10.0 7.9 66.5 73.8 20 7 A F S X >S+ 0 0 13 -3,-3.6 5,-3.4 7,-0.0 3,-0.6 0.323 128.7 37.4-142.1 -74.9 11.0 68.7 73.4 21 8 A E G > 5S+ 0 0 24 -4,-0.4 2,-4.9 1,-0.3 3,-3.0 0.970 115.4 48.8 -50.4 -80.1 10.5 72.2 72.0 22 9 A K G 3 5S+ 0 0 107 1,-0.3 -1,-0.3 -5,-0.2 -6,-0.0 -0.168 119.0 44.5 -61.7 52.7 7.3 73.2 73.7 23 10 A K G < 5S- 0 0 119 -2,-4.9 -1,-0.3 -3,-0.6 -2,-0.2 0.193 113.8-109.4-178.7 13.1 8.8 71.9 77.0 24 11 A Q T < 5S+ 0 0 178 -3,-3.0 2,-0.5 1,-0.2 -3,-0.2 0.878 70.5 143.3 45.7 47.5 12.4 73.4 76.8 25 12 A V < - 0 0 59 -5,-3.4 2,-0.2 -4,-0.2 -1,-0.2 -0.946 36.4-156.8-119.9 110.1 13.9 69.9 76.2 26 13 A Q - 0 0 107 -2,-0.5 2,-0.2 -3,-0.1 0, 0.0 -0.564 20.8-119.1 -83.0 150.3 16.8 69.7 73.9 27 14 A D > - 0 0 0 -2,-0.2 3,-1.8 1,-0.1 4,-0.4 -0.593 29.1 -95.9 -94.3 155.5 17.6 66.4 72.2 28 14AA Q T 3 S+ 0 0 117 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.588 121.0 24.8 -37.6 -24.5 20.7 64.2 72.4 29 14BA T T 3 S+ 0 0 11 2,-0.1 -1,-0.3 3,-0.0 4,-0.1 -0.242 88.2 105.1-143.1 52.7 22.2 65.7 69.2 30 14CA E S X> S+ 0 0 16 -3,-1.8 3,-2.8 2,-0.2 4,-1.1 0.873 78.0 52.6 -95.9 -53.2 20.7 69.2 68.7 31 14DA K H 3> S+ 0 0 128 -4,-0.4 4,-1.3 1,-0.3 3,-0.3 0.830 97.7 75.1 -52.2 -28.4 23.5 71.5 69.7 32 14EA E H 34 S+ 0 0 27 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.793 94.6 47.4 -55.5 -31.1 25.4 69.3 67.2 33 14FA L H X> S+ 0 0 1 -3,-2.8 3,-0.7 1,-0.2 4,-0.7 0.834 109.1 53.3 -79.3 -31.9 23.6 71.2 64.4 34 14GA F H 3X S+ 0 0 55 -4,-1.1 4,-1.3 -3,-0.3 -2,-0.2 0.646 99.6 64.1 -75.0 -14.2 24.4 74.5 66.1 35 14HA E H 3< S+ 0 0 111 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.728 101.7 50.5 -77.4 -23.8 28.1 73.4 66.1 36 14IA S H <4 S+ 0 0 19 -3,-0.7 -2,-0.2 -4,-0.4 -1,-0.2 0.692 105.2 58.0 -85.9 -21.0 27.9 73.5 62.3 37 14JA Y H < S+ 0 0 38 -4,-0.7 2,-0.4 1,-0.3 -2,-0.2 0.926 118.0 17.8 -76.1 -45.9 26.4 76.9 62.2 38 14KA I < + 0 0 82 -4,-1.3 -1,-0.3 1,-0.1 -2,-0.0 -0.937 51.3 173.6-134.7 111.8 29.2 78.8 64.1 39 14LA E S S+ 0 0 184 -2,-0.4 2,-0.2 -3,-0.2 -1,-0.1 0.567 74.2 37.6 -90.6 -9.3 32.7 77.5 64.6 40 14MA G 0 0 32 1,-0.1 -2,-0.0 0, 0.0 0, 0.0 -0.482 360.0 360.0-124.3-164.5 33.9 80.8 66.1 41 15 A R 0 0 283 -2,-0.2 -1,-0.1 0, 0.0 -3,-0.0 0.986 360.0 360.0 62.2 360.0 32.8 83.5 68.5 42 !* 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 43 16 B I > 0 0 1 0, 0.0 3,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 128.0 20.5 55.0 58.1 44 17 B V B 3 +A 241 0A 0 197,-2.6 197,-1.6 1,-0.2 143,-0.2 -0.698 360.0 13.2 -91.2 139.3 24.2 54.1 58.3 45 18 B E T 3 S+ 0 0 105 141,-0.6 -1,-0.2 -2,-0.3 194,-0.1 0.802 103.8 154.7 63.2 26.7 26.2 55.2 61.3 46 19 B G < - 0 0 27 -3,-0.8 2,-0.3 140,-0.3 159,-0.1 0.339 34.5-145.7 -67.3-158.6 22.7 55.9 62.6 47 20 B Q - 0 0 87 154,-0.1 157,-1.5 158,-0.0 2,-0.1 -0.857 31.3 -88.0-175.7 137.6 21.5 56.0 66.2 48 21 B D B -B 203 0B 76 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.311 49.8-128.4 -52.6 121.7 18.3 55.1 68.1 49 22 B A - 0 0 9 153,-3.4 2,-0.9 59,-0.1 -1,-0.1 -0.164 20.2-108.0 -67.1 170.8 16.1 58.2 67.9 50 23 B E - 0 0 41 1,-0.0 -1,-0.1 0, 0.0 4,-0.1 -0.854 46.6-102.9-105.0 97.0 14.5 59.5 71.1 51 24 B V S S+ 0 0 83 -2,-0.9 57,-0.1 1,-0.3 -1,-0.0 0.239 113.7 29.6 -18.4 116.9 10.9 58.6 70.9 52 25 B G S S+ 0 0 11 55,-0.4 -33,-0.3 104,-0.1 -1,-0.3 0.677 87.0 117.1 93.6 22.0 9.1 61.9 70.0 53 26 B L S S+ 0 0 3 1,-0.2 -2,-0.1 2,-0.1 -36,-0.1 0.715 83.5 23.1 -90.6 -30.1 12.2 63.2 68.1 54 27 B S > + 0 0 10 1,-0.1 3,-2.9 102,-0.1 52,-0.2 -0.435 63.3 165.4-139.5 64.7 10.6 63.4 64.6 55 28 B P T 3 S+ 0 0 4 0, 0.0 51,-0.6 0, 0.0 -1,-0.1 0.870 80.7 57.8 -45.0 -47.2 6.8 63.6 64.9 56 29 B W T 3 S+ 0 0 2 103,-0.1 18,-3.0 101,-0.1 2,-0.7 0.511 81.5 115.4 -64.6 -4.8 6.6 64.7 61.2 57 30 B Q E < -J 73 0C 5 -3,-2.9 49,-0.8 16,-0.2 50,-0.3 -0.582 47.1-175.4 -73.3 111.7 8.3 61.4 60.4 58 31 B V E -J 72 0C 0 14,-0.7 14,-1.2 -2,-0.7 2,-0.4 -0.606 18.2-140.7-101.5 168.6 5.9 59.3 58.4 59 32 B M E -J 71 0C 2 45,-0.3 45,-0.9 12,-0.2 2,-0.9 -0.923 9.2-144.6-135.5 102.9 6.6 55.7 57.3 60 33 B L E -JK 70 103C 0 10,-2.2 9,-2.1 -2,-0.4 10,-1.9 -0.610 29.4-177.4 -72.2 108.4 5.3 54.8 53.8 61 34 B F E -JK 68 102C 19 41,-1.2 41,-2.6 -2,-0.9 2,-0.4 -0.825 22.7-130.1-110.9 144.9 4.3 51.2 54.4 62 35 B R E > -JK 67 101C 54 5,-3.1 5,-1.3 -2,-0.3 39,-0.3 -0.781 11.2-142.5 -95.0 140.7 2.9 48.8 51.7 63 36 B K T 5S+ 0 0 67 37,-2.0 3,-0.2 -2,-0.4 -1,-0.2 0.993 74.1 43.6 -64.3 -66.7 -0.3 47.0 52.4 64 36AB S T 5S+ 0 0 81 36,-0.5 -1,-0.3 1,-0.4 2,-0.1 -0.993 116.4 25.8-142.7 132.1 0.4 43.6 50.8 65 37 B P T 5S- 0 0 65 0, 0.0 -1,-0.4 0, 0.0 -3,-0.1 0.407 107.8-118.1 -71.3 134.3 2.7 42.0 50.9 66 38 B Q T 5 + 0 0 38 -3,-0.2 2,-0.3 -2,-0.1 -3,-0.2 -0.152 57.9 150.7 -42.2 114.5 3.2 43.8 54.2 67 39 B E E < -J 62 0C 84 -5,-1.3 -5,-3.1 -3,-0.0 2,-0.4 -0.970 49.5-116.0-156.9 137.1 6.5 45.6 53.4 68 40 B L E +J 61 0C 39 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.594 32.9 173.4 -75.5 124.7 8.2 48.8 54.4 69 41 B L E - 0 0 18 -9,-2.1 2,-0.3 -2,-0.4 -8,-0.2 0.908 49.0 -38.1 -97.8 -58.1 8.7 51.2 51.4 70 42 B b E -J 60 0C 9 -10,-1.9 -10,-2.2 177,-0.1 -1,-0.3 -0.953 49.8 -98.2-159.3 177.0 10.1 54.5 52.6 71 43 B G E -J 59 0C 2 175,-0.5 12,-0.3 -2,-0.3 2,-0.3 -0.272 42.0-177.9 -89.9-175.7 10.2 57.3 55.1 72 44 B A E -J 58 0C 0 -14,-1.2 -14,-0.7 176,-0.1 2,-0.3 -0.907 21.2-110.4-164.6-168.7 8.1 60.4 54.6 73 45 B S E -JL 57 81C 0 8,-0.8 8,-3.9 -2,-0.3 2,-0.5 -0.974 10.5-144.9-147.4 128.5 7.3 63.8 56.0 74 46 B L E + L 0 80C 0 -18,-3.0 86,-2.2 -2,-0.3 6,-0.3 -0.800 21.4 171.8 -90.4 124.9 4.1 65.3 57.6 75 47 B I - 0 0 1 4,-2.8 2,-0.2 -2,-0.5 5,-0.2 0.447 67.4 -13.6-113.8 -1.2 3.8 69.0 56.7 76 48 B S S S- 0 0 0 3,-1.0 -68,-0.1 -66,-0.1 -66,-0.1 -0.641 94.4 -68.2-162.9-138.4 0.3 69.7 58.1 77 49 B D S S+ 0 0 12 -70,-0.5 74,-1.7 -68,-0.3 -69,-0.1 0.245 129.2 19.8-118.0 11.2 -2.6 67.5 59.3 78 50 B R S S+ 0 0 59 -71,-0.4 69,-2.0 72,-0.2 2,-0.5 0.340 109.1 79.5-154.7 -5.1 -3.5 66.1 55.9 79 51 B W E + M 0 146C 14 -72,-0.3 -4,-2.8 67,-0.2 -3,-1.0 -0.952 48.8 179.9-117.8 131.6 -0.4 66.5 53.7 80 52 B V E -LM 74 145C 1 65,-2.4 65,-3.1 -2,-0.5 2,-0.4 -0.990 15.9-144.8-130.2 137.3 2.7 64.3 53.8 81 53 B L E +LM 73 144C 1 -8,-3.9 -8,-0.8 -2,-0.4 2,-0.3 -0.883 25.4 160.8-108.3 130.5 5.8 64.8 51.7 82 54 B T E - 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