==== 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 1TA2 . 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) . 12423.0 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 . 76 26.4 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 . 22 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 10.8 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 0 0 0 0 1 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 1AA D > 0 0 120 0, 0.0 3,-1.2 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 12.6 10.3 18.6 19.1 2 1 A a T 3 + 0 0 39 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.077 360.0 17.0 -67.7 155.3 10.8 14.8 19.9 3 2 A G T 3 S+ 0 0 0 141,-2.6 236,-0.9 235,-0.2 2,-0.7 0.467 88.3 114.7 66.1 0.2 8.1 12.6 21.2 4 3 A L < - 0 0 32 -3,-1.2 -1,-0.1 140,-0.2 234,-0.1 -0.940 61.8-141.7-105.8 112.2 5.1 14.9 20.2 5 4 A R > > - 0 0 0 -2,-0.7 3,-1.8 1,-0.1 5,-1.7 -0.625 6.1-136.9 -75.0 125.0 3.2 13.0 17.6 6 5 A P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.846 102.5 42.3 -44.1 -40.3 1.7 15.0 14.7 7 6 A L T 3 5S+ 0 0 33 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.447 127.8 19.6 -98.2 0.5 -1.5 13.1 14.8 8 7 A F T X >S+ 0 0 17 -3,-1.8 5,-2.7 29,-0.1 3,-1.7 0.493 125.2 31.5-129.3 -77.3 -2.2 12.9 18.5 9 8 A E G > 5S+ 0 0 29 1,-0.3 3,-1.7 3,-0.2 -2,-0.1 0.891 118.3 54.5 -52.4 -45.0 -0.4 15.3 20.9 10 9 A K G 3 - 0 0 4 -2,-0.4 3,-0.9 1,-0.1 4,-0.4 -0.382 39.6 -95.6 -70.1 165.9 -4.6 7.2 21.2 16 14AA K T 3 S+ 0 0 105 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.650 114.5 26.5 -72.5 -12.7 -7.0 4.4 22.6 17 14BA T T >> S+ 0 0 35 2,-0.1 3,-1.5 1,-0.1 4,-0.9 0.431 85.0 100.9-121.4 7.7 -4.8 3.0 25.3 18 14CA E H <> S+ 0 0 1 -3,-0.9 4,-2.5 1,-0.3 3,-0.2 0.839 77.2 66.5 -68.0 -18.8 -2.4 5.8 26.5 19 14DA R H 3> S+ 0 0 122 -4,-0.4 4,-3.0 1,-0.2 -1,-0.3 0.845 92.7 59.2 -66.6 -29.8 -4.6 6.3 29.5 20 14EA E H <> S+ 0 0 54 -3,-1.5 4,-0.7 2,-0.2 -1,-0.2 0.911 108.9 46.6 -60.0 -43.4 -3.6 2.8 30.9 21 14FA L H >X S+ 0 0 0 -4,-0.9 3,-1.8 -3,-0.2 4,-0.5 0.989 115.4 43.7 -61.1 -56.5 -0.0 4.0 30.8 22 14GA L H >< S+ 0 0 28 -4,-2.5 3,-1.1 1,-0.3 -2,-0.2 0.875 109.9 56.7 -66.1 -29.9 -0.8 7.3 32.5 23 14HA E H 3< S+ 0 0 122 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.679 101.6 59.2 -72.9 -16.0 -3.1 5.7 35.0 24 14IA S H << S+ 0 0 20 -3,-1.8 2,-2.0 -4,-0.7 -1,-0.3 0.588 77.7 88.3 -89.6 -10.6 -0.3 3.4 36.1 25 14JA Y << 0 0 28 -3,-1.1 -1,-0.2 -4,-0.5 136,-0.1 -0.512 360.0 360.0 -89.1 69.6 2.2 6.2 37.2 26 14KA I 0 0 119 -2,-2.0 -2,-0.1 134,-0.0 135,-0.0 -0.262 360.0 360.0 -75.4 360.0 0.7 6.3 40.7 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 2,-0.5 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 142.0 4.0 -9.1 19.7 29 17 A V B -A 219 0A 10 190,-2.5 190,-1.5 1,-0.2 143,-0.1 -0.900 360.0 -2.3-107.8 129.6 2.0 -11.7 21.6 30 18 A E S S+ 0 0 134 141,-0.5 -1,-0.2 -2,-0.5 187,-0.2 0.753 100.6 126.7 58.6 27.3 -1.4 -10.6 22.8 31 19 A G - 0 0 24 -3,-0.2 2,-0.3 152,-0.1 152,-0.2 -0.239 53.4-123.0 -90.9-166.5 -1.1 -7.0 21.6 32 20 A S E -B 182 0B 54 150,-2.6 150,-2.3 -2,-0.1 2,-0.2 -0.809 34.4 -78.1-132.2 174.2 -3.5 -5.2 19.3 33 21 A D E -B 181 0B 97 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.536 50.7-119.6 -74.5 141.5 -3.2 -3.5 15.9 34 22 A A - 0 0 7 146,-3.1 2,-0.2 -2,-0.2 -1,-0.1 -0.455 20.7-118.9 -81.0 154.7 -1.7 -0.1 16.1 35 23 A E > - 0 0 61 1,-0.1 3,-1.6 -2,-0.1 4,-0.3 -0.544 43.4 -88.5 -82.1 158.5 -3.5 3.1 14.9 36 24 A I T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.2 57,-0.0 -0.361 114.1 12.8 -64.0 146.5 -2.0 5.0 12.1 37 25 A G T 3 S+ 0 0 12 2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.480 91.6 120.3 65.9 3.5 0.5 7.7 13.3 38 26 A M S < S+ 0 0 1 -3,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.748 86.1 19.4 -74.8 -24.3 0.6 6.1 16.9 39 27 A S > + 0 0 11 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.570 68.9 168.2-138.3 74.4 4.3 5.3 16.9 40 28 A P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 51,-0.1 0.582 74.7 65.3 -67.9 -7.8 5.9 7.6 14.2 41 29 A W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.468 75.2 118.7 -87.2 -2.4 9.4 6.7 15.5 42 30 A Q E < -J 58 0C 3 -3,-2.0 49,-1.1 16,-0.2 50,-0.4 -0.467 42.7-173.9 -72.7 130.1 9.0 3.1 14.5 43 31 A V E -JK 57 90C 0 14,-1.9 14,-1.1 -2,-0.2 2,-0.5 -0.929 17.1-144.1-123.2 147.2 11.5 1.8 11.9 44 32 A M E -JK 56 89C 0 45,-1.8 45,-2.6 -2,-0.3 2,-0.6 -0.957 12.0-144.8-109.5 128.4 11.7 -1.5 10.1 45 33 A L E -JK 55 88C 0 10,-3.0 9,-3.0 -2,-0.5 10,-1.0 -0.887 26.4-166.8 -88.6 129.2 15.2 -2.9 9.4 46 34 A F E -JK 53 87C 0 41,-3.3 41,-2.5 -2,-0.6 2,-0.4 -0.953 17.7-138.5-127.3 128.9 15.0 -4.7 6.1 47 35 A R E > -JK 52 86C 80 5,-3.3 5,-1.6 -2,-0.4 39,-0.2 -0.685 9.9-148.8 -80.6 134.4 17.4 -7.1 4.4 48 36 A K T 5S+ 0 0 28 37,-2.0 -1,-0.1 -2,-0.4 38,-0.1 0.918 76.8 56.4 -73.7 -44.9 17.8 -6.5 0.6 49 36AA S T 5S+ 0 0 98 36,-0.4 -1,-0.2 1,-0.2 2,-0.2 -0.939 121.8 15.7-138.0 117.3 18.5 -10.1 -0.5 50 37 A P T 5S- 0 0 82 0, 0.0 2,-0.6 0, 0.0 -1,-0.2 0.706 107.9-119.3 -64.2 162.8 16.4 -12.1 0.2 51 38 A Q T 5 + 0 0 53 -2,-0.2 2,-0.3 230,-0.1 230,-0.3 -0.665 57.6 145.4 -75.3 117.9 14.0 -9.2 0.9 52 39 A E E < -J 47 0C 66 -5,-1.6 -5,-3.3 -2,-0.6 2,-0.3 -0.976 56.0-102.7-161.4 148.5 13.1 -9.7 4.6 53 40 A L E +J 46 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.517 35.9 172.8 -64.9 119.9 12.2 -8.1 8.0 54 41 A L E - 0 0 29 -9,-3.0 2,-0.3 1,-0.4 169,-0.2 0.859 55.2 -37.0 -88.9 -53.4 15.3 -8.2 10.2 55 42 A b E -J 45 0C 4 -10,-1.0 -10,-3.0 169,-0.1 -1,-0.4 -0.914 53.9-100.8-161.8 172.1 14.4 -6.2 13.2 56 43 A G E +J 44 0C 2 169,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.484 40.1 170.5 -95.6 177.1 12.5 -3.2 14.5 57 44 A A E -J 43 0C 0 -14,-1.1 -14,-1.9 -2,-0.2 2,-0.3 -0.925 25.1-115.1-169.3 179.7 14.3 0.1 15.4 58 45 A S E -JL 42 66C 0 8,-1.9 8,-2.5 -2,-0.3 2,-0.6 -0.984 14.8-127.1-136.1 149.6 13.5 3.7 16.4 59 46 A L E + L 0 65C 0 -18,-2.1 86,-1.7 -2,-0.3 6,-0.2 -0.830 30.8 169.3 -88.5 118.6 14.1 7.1 14.7 60 47 A I - 0 0 19 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.610 69.3 -7.6-110.4 -14.3 15.8 9.4 17.3 61 48 A S S S- 0 0 37 3,-1.2 -1,-0.3 85,-0.1 75,-0.1 -0.916 86.5 -86.6-159.0-180.0 16.7 12.3 15.0 62 49 A D S S+ 0 0 68 -2,-0.3 74,-1.9 1,-0.2 72,-0.1 0.615 127.2 34.8 -71.5 -11.6 16.6 12.8 11.2 63 50 A R S S+ 0 0 38 72,-0.2 69,-3.1 1,-0.1 2,-0.4 0.642 109.6 67.1-113.5 -18.6 19.9 11.2 10.8 64 51 A W E - M 0 131C 2 67,-0.2 -4,-2.5 65,-0.0 -3,-1.2 -0.901 49.1-168.4-127.1 134.6 20.1 8.5 13.4 65 52 A V E -LM 59 130C 0 65,-2.3 65,-2.2 -2,-0.4 2,-0.4 -0.924 14.3-147.7-112.5 137.1 18.3 5.1 14.1 66 53 A L E +LM 58 129C 0 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.3 -0.895 29.9 153.1-105.7 130.0 18.6 3.2 17.4 67 54 A T E - M 0 128C 0 61,-2.4 61,-1.9 -2,-0.4 2,-0.5 -0.864 49.5 -81.1-142.9-179.3 18.5 -0.6 17.4 68 55 A A > - 0 0 0 -12,-0.4 3,-2.5 -2,-0.3 4,-0.4 -0.792 35.1-135.3 -83.8 128.6 19.6 -3.8 19.3 69 56 A A G >> S+ 0 0 0 -2,-0.5 4,-2.2 1,-0.3 3,-2.0 0.813 102.1 68.9 -52.6 -27.0 23.3 -4.7 18.4 70 57 A H G 34 S+ 0 0 3 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.573 85.5 67.0 -73.6 -8.5 22.1 -8.3 18.1 71 58 A b G <4 S+ 0 0 1 -3,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.707 114.6 29.5 -76.6 -23.8 20.2 -7.4 15.0 72 59 A L T <4 S+ 0 0 0 -3,-2.0 9,-2.9 -4,-0.4 2,-0.4 0.772 129.0 25.8-106.5 -37.2 23.5 -6.8 13.3 73 60 A L E < +P 80 0D 39 -4,-2.2 -1,-0.3 7,-0.2 7,-0.2 -0.951 55.8 142.6-140.7 108.6 26.1 -9.0 14.9 74 60AA Y E > > -P 79 0D 15 5,-2.8 5,-1.8 -2,-0.4 3,-1.7 -0.683 24.0-170.7-142.7 86.6 25.3 -12.3 16.6 75 60BA P G > 5S+ 0 0 45 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.832 79.1 70.5 -53.8 -35.8 28.2 -14.8 15.8 76 60CA P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.843 112.2 32.3 -47.0 -34.1 26.3 -17.9 17.2 77 60DA W G < 5S- 0 0 149 -3,-1.7 3,-0.1 2,-0.1 0, 0.0 0.153 118.1-110.8-109.8 19.4 23.9 -17.6 14.2 78 60EA D T < 5 + 0 0 153 -3,-2.4 2,-0.6 1,-0.2 -5,-0.0 0.863 65.2 154.4 48.2 46.0 26.6 -16.3 11.8 79 60FA K E < +P 74 0D 45 -5,-1.8 -5,-2.8 -9,-0.0 -1,-0.2 -0.911 4.1 141.9-104.5 113.0 24.9 -12.9 11.7 80 60GA N E -P 73 0D 104 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.617 24.6-178.4-152.0 89.6 27.2 -10.0 10.9 81 60HA F - 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