==== 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 19-MAY-04 1TA6 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.J.TUCKER,S.F.BRADY,W.C.LUMMA,S.D.LEWIS,S.J.GARDEL,A.M.NAYL . 288 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12396.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 62.8 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 . 78 27.1 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 . 24 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 10.4 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 1 0 1 2 0 0 0 0 0 0 1 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 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 1AA D > 0 0 112 0, 0.0 3,-1.3 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 0.9 9.9 18.6 19.3 2 1 A a T 3 + 0 0 41 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.044 360.0 23.7 -55.5 153.8 10.5 14.9 20.1 3 2 A G T 3 S+ 0 0 0 141,-2.5 236,-1.1 235,-0.2 2,-0.7 0.384 89.7 110.5 73.5 -6.5 7.9 12.8 21.6 4 3 A L < - 0 0 32 -3,-1.3 -1,-0.1 140,-0.2 234,-0.1 -0.918 61.7-143.6-105.6 109.1 4.9 14.9 20.4 5 4 A R > > - 0 0 0 -2,-0.7 5,-2.0 1,-0.1 3,-1.7 -0.560 6.9-138.9 -76.5 127.6 3.0 12.9 17.7 6 5 A P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.861 102.9 43.2 -50.7 -41.5 1.5 15.0 14.8 7 6 A L T 3 5S+ 0 0 32 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.448 129.1 19.7 -89.8 0.8 -1.8 13.0 14.8 8 7 A F T X>>S+ 0 0 14 -3,-1.7 5,-2.4 29,-0.1 3,-1.7 0.438 126.3 27.1-128.6 -86.8 -2.3 12.9 18.6 9 8 A E G >45S+ 0 0 32 1,-0.3 3,-0.9 3,-0.2 -5,-0.1 0.878 120.6 54.7 -51.1 -45.1 -0.6 15.2 21.1 10 9 A K G 34 - 0 0 7 -2,-0.3 3,-0.8 1,-0.1 4,-0.5 -0.334 38.1 -95.1 -76.9 164.6 -4.7 7.1 21.4 16 14AA K T 3 S+ 0 0 93 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.668 115.8 23.7 -58.4 -18.2 -6.9 4.2 22.4 17 14BA T T >> S+ 0 0 36 2,-0.1 3,-0.9 1,-0.1 4,-0.7 0.351 85.7 100.9-131.4 9.9 -4.7 2.9 25.2 18 14CA E H X> S+ 0 0 2 -3,-0.8 4,-2.2 1,-0.2 3,-0.9 0.846 77.1 66.9 -66.2 -26.9 -2.5 5.7 26.5 19 14DA R H 3> S+ 0 0 126 -4,-0.5 4,-2.3 1,-0.3 -1,-0.2 0.850 95.0 57.4 -58.0 -37.0 -4.8 6.1 29.4 20 14EA E H <> S+ 0 0 56 -3,-0.9 4,-0.5 2,-0.2 -1,-0.3 0.786 107.6 48.4 -64.0 -32.6 -3.8 2.7 30.7 21 14FA L H XX S+ 0 0 0 -3,-0.9 3,-1.5 -4,-0.7 4,-0.7 0.970 112.8 45.1 -71.5 -55.1 -0.2 3.8 30.8 22 14GA L H >< S+ 0 0 28 -4,-2.2 3,-0.7 1,-0.3 -2,-0.2 0.825 109.0 57.8 -61.1 -30.2 -0.9 7.1 32.6 23 14HA E H 3< S+ 0 0 119 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.707 100.4 57.1 -75.5 -16.0 -3.1 5.3 35.1 24 14IA S H << S+ 0 0 22 -3,-1.5 2,-2.5 -4,-0.5 -1,-0.2 0.646 80.8 89.8 -87.2 -15.5 -0.3 3.0 36.1 25 14JA Y << 0 0 28 -4,-0.7 -1,-0.2 -3,-0.7 136,-0.1 -0.434 360.0 360.0 -80.1 67.6 2.0 5.9 37.0 26 14KA I 0 0 116 -2,-2.5 -2,-0.1 134,-0.0 -3,-0.1 -0.412 360.0 360.0 -65.2 360.0 0.6 5.8 40.6 27 ! 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 28 16 A I 0 0 0 0, 0.0 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 125.8 4.3 -9.1 19.4 29 17 A V B +A 219 0A 10 190,-2.8 190,-1.4 1,-0.2 143,-0.1 -0.811 360.0 0.9-100.8 135.6 2.1 -11.7 21.2 30 18 A E S S+ 0 0 133 141,-0.4 -1,-0.2 -2,-0.4 187,-0.1 0.742 101.3 126.3 61.1 24.6 -1.3 -10.8 22.6 31 19 A G - 0 0 25 -3,-0.4 2,-0.3 188,-0.1 152,-0.2 -0.275 52.2-125.7 -96.0-169.8 -1.0 -7.3 21.2 32 20 A S E -B 182 0B 55 150,-2.4 150,-2.5 -2,-0.1 2,-0.2 -0.846 34.1 -75.6-134.0 169.4 -3.4 -5.4 18.9 33 21 A D E -B 181 0B 96 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.440 50.7-119.4 -68.4 137.1 -3.2 -3.5 15.6 34 22 A A - 0 0 7 146,-3.5 2,-0.3 -2,-0.2 -1,-0.1 -0.286 22.2-120.0 -72.1 159.3 -1.6 -0.1 15.9 35 23 A E > - 0 0 63 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.707 44.0 -84.6 -93.7 156.7 -3.5 3.0 14.9 36 24 A I T 3 S+ 0 0 84 -2,-0.3 -1,-0.1 1,-0.3 57,-0.1 -0.379 115.3 7.4 -63.4 132.8 -2.1 5.2 12.1 37 25 A G T 3 S+ 0 0 12 2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.610 90.3 124.2 72.4 10.3 0.5 7.6 13.5 38 26 A M S < S+ 0 0 1 -3,-1.9 -2,-0.1 1,-0.3 -33,-0.1 0.837 85.6 20.4 -71.1 -31.9 0.5 6.0 16.9 39 27 A S > + 0 0 12 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.586 68.9 171.0-136.3 71.2 4.3 5.3 16.9 40 28 A P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 99,-0.1 0.512 77.0 59.6 -63.2 -2.5 5.8 7.7 14.3 41 29 A W T 3 S+ 0 0 2 101,-0.2 18,-1.8 103,-0.1 2,-0.2 0.466 74.2 120.0-101.2 -7.0 9.3 6.7 15.5 42 30 A Q E < -J 58 0C 3 -3,-2.3 49,-0.9 16,-0.2 2,-0.4 -0.440 44.9-169.7 -63.6 129.2 8.9 3.0 14.7 43 31 A V E -JK 57 90C 0 14,-2.3 14,-1.0 -2,-0.2 2,-0.5 -0.942 14.5-142.7-123.9 142.2 11.5 2.0 12.1 44 32 A M E -JK 56 89C 0 45,-2.3 45,-2.9 -2,-0.4 2,-0.6 -0.921 9.3-145.0-108.1 127.1 11.8 -1.3 10.1 45 33 A L E -JK 55 88C 0 10,-3.1 9,-2.9 -2,-0.5 10,-0.9 -0.855 26.7-167.0 -88.5 124.1 15.2 -2.7 9.5 46 34 A F E -JK 53 87C 0 41,-3.0 41,-2.7 -2,-0.6 2,-0.4 -0.945 17.4-142.4-124.1 134.7 15.0 -4.3 6.0 47 35 A R E > -JK 52 86C 74 5,-3.2 5,-1.5 -2,-0.4 39,-0.2 -0.779 6.0-153.8 -93.3 131.6 17.3 -6.7 4.2 48 36 A K T 5S+ 0 0 24 37,-1.4 -1,-0.1 -2,-0.4 38,-0.1 0.944 76.7 55.2 -67.8 -51.7 17.7 -6.2 0.5 49 36AA S T 5S+ 0 0 96 36,-0.4 -1,-0.2 1,-0.3 2,-0.2 -0.923 123.6 15.9-139.9 110.4 18.6 -9.8 -0.5 50 37 A P T 5S- 0 0 75 0, 0.0 2,-0.6 0, 0.0 -1,-0.3 0.667 104.6-125.6 -71.7 165.1 16.7 -11.7 0.4 51 38 A Q T 5 + 0 0 61 -2,-0.2 2,-0.3 230,-0.1 230,-0.3 -0.739 56.0 137.5 -77.8 116.5 14.1 -9.0 1.0 52 39 A E E < -J 47 0C 68 -5,-1.5 -5,-3.2 -2,-0.6 2,-0.5 -0.983 60.2 -99.0-162.7 152.7 13.0 -9.6 4.6 53 40 A L E +J 46 0C 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.667 35.9 177.0 -74.1 119.9 12.2 -7.9 7.9 54 41 A L E - 0 0 29 -9,-2.9 2,-0.3 -2,-0.5 169,-0.2 0.899 54.4 -43.0 -89.6 -47.9 15.3 -8.0 10.1 55 42 A b E -J 45 0C 3 -10,-0.9 -10,-3.1 169,-0.1 -1,-0.4 -0.944 53.9 -93.4-166.3 179.4 14.3 -6.1 13.2 56 43 A G E +J 44 0C 2 169,-3.5 12,-0.3 -2,-0.3 2,-0.3 -0.413 41.1 166.9 -97.6 177.6 12.5 -3.1 14.6 57 44 A A E -J 43 0C 0 -14,-1.0 -14,-2.3 -2,-0.2 2,-0.3 -0.923 24.1-116.9-174.7-180.0 14.4 0.2 15.5 58 45 A S E -JL 42 66C 0 8,-2.0 8,-2.7 -2,-0.3 2,-0.6 -0.995 12.1-123.8-143.7 150.7 13.5 3.8 16.3 59 46 A L E + L 0 65C 0 -18,-1.8 86,-2.2 -2,-0.3 6,-0.2 -0.808 29.1 167.4 -91.6 118.8 14.0 7.3 15.0 60 47 A I S S- 0 0 22 4,-2.2 2,-0.3 -2,-0.6 5,-0.1 0.464 71.0 -8.2-108.8 -7.6 15.7 9.6 17.6 61 48 A S S S- 0 0 34 3,-1.0 -1,-0.2 85,-0.1 84,-0.1 -0.918 87.4 -81.0-166.7-175.7 16.5 12.5 15.2 62 49 A D S S+ 0 0 71 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.602 128.6 28.4 -78.0 -7.5 16.4 13.2 11.4 63 50 A R S S+ 0 0 39 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.463 109.4 73.8-129.1 -6.4 19.7 11.4 10.9 64 51 A W E - M 0 131C 6 67,-0.2 -4,-2.2 65,-0.0 -3,-1.0 -0.933 47.7-171.8-124.6 140.2 19.9 8.8 13.6 65 52 A V E -LM 59 130C 0 65,-2.3 65,-2.8 -2,-0.4 2,-0.4 -0.957 13.2-148.0-125.4 137.6 18.2 5.4 14.3 66 53 A L E +LM 58 129C 0 -8,-2.7 -8,-2.0 -2,-0.4 2,-0.3 -0.890 28.7 150.4-107.8 137.9 18.5 3.4 17.5 67 54 A T E - M 0 128C 0 61,-2.8 61,-2.4 -2,-0.4 2,-0.4 -0.874 48.6 -79.7-152.1 178.4 18.4 -0.4 17.5 68 55 A A > - 0 0 0 -12,-0.3 3,-1.8 -2,-0.3 4,-0.4 -0.767 35.2-132.9 -87.2 136.5 19.6 -3.6 19.4 69 56 A A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-1.8 0.823 102.3 66.3 -59.9 -33.0 23.2 -4.6 18.5 70 57 A H G 34 S+ 0 0 2 1,-0.3 -1,-0.3 2,-0.2 9,-0.0 0.618 87.6 70.5 -66.4 -11.6 22.2 -8.3 18.0 71 58 A b G <4 S+ 0 0 0 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.764 115.3 23.5 -72.2 -26.1 20.2 -7.2 15.0 72 59 A L T <4 S+ 0 0 0 -3,-1.8 9,-2.4 -4,-0.4 2,-0.5 0.785 130.7 34.4-107.2 -40.8 23.4 -6.5 13.2 73 60 A L E < +P 80 0D 39 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.965 55.7 139.8-128.5 118.2 26.0 -8.7 15.0 74 60AA Y E > > -P 79 0D 22 5,-2.8 3,-2.6 -2,-0.5 5,-1.8 -0.486 22.5-172.2-154.7 80.9 25.3 -12.1 16.4 75 60BA P G > 5S+ 0 0 44 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.780 81.3 68.1 -45.0 -40.6 28.2 -14.7 15.8 76 60CA P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.753 112.6 33.3 -55.1 -25.1 26.2 -17.6 17.2 77 60DA W G < 5S- 0 0 152 -3,-2.6 3,-0.1 2,-0.1 -3,-0.0 0.018 117.4-111.8-115.2 22.0 23.9 -17.3 14.2 78 60EA D T < 5 + 0 0 155 -3,-2.6 2,-0.5 1,-0.2 -5,-0.0 0.815 65.4 155.8 49.3 35.8 26.7 -16.1 11.9 79 60FA K E < +P 74 0D 40 -5,-1.8 -5,-2.8 -9,-0.0 -1,-0.2 -0.816 7.5 141.1 -95.6 127.3 25.0 -12.7 11.7 80 60GA N E -P 73 0D 111 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.352 25.0-175.3-164.8 75.3 27.2 -9.7 10.9 81 60HA F - 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