==== 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 INHIBITOR 23-SEP-02 1MUE . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.S.BURGEY,K.A.ROBINSON,T.A.LYLE,P.G.NANTERMET,H.G.SELNICK, . 287 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12545.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 62.4 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 27.2 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 . 21 7.3 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 . 29 10.1 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 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 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 0 109 0, 0.0 3,-1.3 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 2.5 10.2 18.6 19.1 2 1 A a T 3 + 0 0 41 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.037 360.0 20.5 -56.7 149.6 10.9 15.0 19.9 3 2 A G T 3 S+ 0 0 0 141,-2.7 236,-1.4 235,-0.2 2,-0.6 0.474 89.5 112.8 73.1 0.3 8.2 12.7 21.3 4 3 A L < - 0 0 35 -3,-1.3 -1,-0.1 140,-0.3 234,-0.1 -0.947 61.4-142.2-107.9 108.5 5.2 14.9 20.2 5 4 A R > > - 0 0 0 -2,-0.6 5,-2.0 1,-0.1 3,-1.5 -0.603 5.7-140.5 -76.3 129.9 3.2 12.9 17.6 6 5 A P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.884 102.5 44.2 -53.9 -39.3 1.7 14.9 14.7 7 6 A L T 3 5S+ 0 0 35 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.483 129.7 17.0 -90.1 0.8 -1.5 12.9 14.8 8 7 A F T X>>S+ 0 0 14 -3,-1.5 5,-2.3 29,-0.1 3,-1.8 0.429 125.9 29.3-131.0 -84.4 -2.0 12.9 18.5 9 8 A E G >45S+ 0 0 29 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.871 119.4 54.6 -51.1 -47.2 -0.2 15.3 21.0 10 9 A K G 34 - 0 0 5 -2,-0.3 3,-0.5 1,-0.1 4,-0.4 -0.346 37.9 -96.4 -80.3 163.6 -4.5 7.2 21.3 16 14AA K T 3 S+ 0 0 96 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.635 114.7 23.5 -59.4 -15.9 -6.7 4.3 22.5 17 14BA T T >> S+ 0 0 37 2,-0.1 3,-1.1 1,-0.0 4,-0.8 0.407 86.3 100.4-131.1 5.1 -4.5 2.9 25.2 18 14CA E H X> S+ 0 0 3 -3,-0.5 4,-2.0 1,-0.3 3,-0.7 0.831 77.1 67.1 -62.9 -25.9 -2.2 5.7 26.4 19 14DA R H 3> S+ 0 0 120 -4,-0.4 4,-2.7 1,-0.3 -1,-0.3 0.868 92.5 60.6 -60.1 -36.0 -4.4 6.3 29.4 20 14EA E H <> S+ 0 0 51 -3,-1.1 4,-0.6 2,-0.2 -1,-0.3 0.866 105.8 48.2 -60.1 -36.2 -3.4 2.9 30.7 21 14FA L H XX S+ 0 0 0 -4,-0.8 3,-1.5 -3,-0.7 4,-0.7 0.970 112.3 46.4 -69.0 -52.1 0.2 4.0 30.8 22 14GA L H >< S+ 0 0 34 -4,-2.0 3,-0.8 1,-0.3 -2,-0.2 0.851 108.4 57.1 -61.8 -31.2 -0.6 7.3 32.6 23 14HA E H 3< S+ 0 0 119 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.679 101.6 57.1 -75.4 -13.8 -2.8 5.5 35.1 24 14IA S H << S+ 0 0 21 -3,-1.5 2,-2.2 -4,-0.6 -1,-0.2 0.640 82.0 88.0 -89.1 -16.8 0.1 3.2 36.1 25 14JA Y << 0 0 26 -3,-0.8 -1,-0.2 -4,-0.7 136,-0.1 -0.425 360.0 360.0 -82.0 65.8 2.4 6.1 37.0 26 14KA I 0 0 118 -2,-2.2 -3,-0.1 -3,-0.1 -2,-0.1 -0.469 360.0 360.0 -65.9 360.0 1.1 6.2 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 B I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 136.0 4.2 -9.0 19.4 29 17 B V B -A 219 0A 11 190,-2.7 190,-1.3 1,-0.2 143,-0.1 -0.863 360.0 -1.7-108.0 129.6 2.2 -11.6 21.4 30 18 B E S S+ 0 0 132 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.818 101.7 126.3 63.7 28.6 -1.3 -10.7 22.7 31 19 B G - 0 0 27 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.277 51.9-126.8 -98.3-165.8 -1.0 -7.1 21.4 32 20 B S E -B 182 0B 54 150,-2.2 150,-2.4 -2,-0.1 2,-0.1 -0.888 35.0 -73.5-141.0 167.2 -3.3 -5.2 19.1 33 21 B D E -B 181 0B 103 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.394 50.6-122.8 -61.8 138.1 -3.1 -3.3 15.8 34 22 B A - 0 0 6 146,-3.0 2,-0.2 59,-0.1 -1,-0.1 -0.396 24.7-114.3 -78.1 156.8 -1.5 0.1 16.2 35 23 B E > - 0 0 58 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.592 46.0 -82.9 -84.4 160.2 -3.4 3.2 15.1 36 24 B I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.410 117.1 8.5 -64.8 135.3 -2.1 5.1 12.2 37 25 B G T 3 S+ 0 0 12 2,-0.1 -30,-0.3 54,-0.1 -1,-0.3 0.554 90.7 127.4 70.2 11.4 0.7 7.5 13.3 38 26 B M S < S+ 0 0 2 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.771 82.7 20.5 -68.3 -34.0 0.7 6.0 16.8 39 27 B S > + 0 0 10 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.556 69.1 170.5-136.2 73.8 4.5 5.3 16.8 40 28 B P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 51,-0.1 0.567 77.0 59.5 -65.3 -5.8 6.0 7.6 14.2 41 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.0 103,-0.1 2,-0.1 0.451 75.6 119.2 -97.9 -6.7 9.5 6.7 15.3 42 30 B Q E < -J 58 0C 4 -3,-2.4 49,-0.9 16,-0.2 2,-0.3 -0.450 45.3-169.3 -64.1 129.1 9.1 3.0 14.6 43 31 B V E -JK 57 90C 0 14,-2.3 14,-1.2 47,-0.2 2,-0.5 -0.920 14.9-142.0-122.1 146.6 11.7 1.9 12.0 44 32 B M E -JK 56 89C 0 45,-1.9 45,-2.4 -2,-0.3 2,-0.7 -0.949 9.5-144.9-110.4 125.8 11.9 -1.4 10.1 45 33 B L E -JK 55 88C 0 10,-3.1 9,-3.1 -2,-0.5 10,-1.0 -0.887 27.0-167.7 -89.2 117.8 15.3 -2.9 9.5 46 34 B F E -JK 53 87C 0 41,-3.3 41,-2.7 -2,-0.7 2,-0.4 -0.943 16.7-140.4-117.8 128.6 14.9 -4.5 6.1 47 35 B R E > -JK 52 86C 78 5,-3.3 5,-1.4 -2,-0.5 39,-0.2 -0.699 8.0-148.9 -86.2 131.8 17.3 -7.0 4.4 48 36 B K T 5S+ 0 0 26 37,-1.6 -1,-0.1 -2,-0.4 3,-0.1 0.912 77.0 53.6 -65.2 -48.6 17.8 -6.4 0.6 49 36AB S T 5S+ 0 0 95 36,-0.4 -1,-0.2 1,-0.3 2,-0.2 -0.905 122.3 16.5-146.8 113.7 18.4 -10.1 -0.4 50 37 B P T 5S- 0 0 76 0, 0.0 2,-0.7 0, 0.0 -1,-0.3 0.666 105.2-123.8 -70.1 162.3 16.5 -12.0 0.4 51 38 B Q T 5 + 0 0 59 -2,-0.2 2,-0.3 -3,-0.1 230,-0.3 -0.723 56.4 140.6 -74.9 115.0 14.0 -9.2 1.1 52 39 B E E < -J 47 0C 65 -5,-1.4 -5,-3.3 -2,-0.7 2,-0.5 -0.991 58.2-100.7-158.9 153.2 13.0 -9.8 4.7 53 40 B L E +J 46 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.655 36.1 175.1 -74.3 122.8 12.2 -8.0 8.0 54 41 B L E - 0 0 24 -9,-3.1 2,-0.3 -2,-0.5 169,-0.2 0.887 54.5 -39.0 -94.8 -46.7 15.3 -8.3 10.2 55 42 B b E -J 45 0C 3 -10,-1.0 -10,-3.1 169,-0.1 -1,-0.4 -0.959 55.2 -94.8-166.7 175.2 14.4 -6.2 13.3 56 43 B G E +J 44 0C 2 169,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.406 40.6 170.7 -94.8 174.6 12.6 -3.1 14.6 57 44 B A E -J 43 0C 0 -14,-1.2 -14,-2.3 -2,-0.1 2,-0.3 -0.915 22.6-120.0-168.9 179.6 14.5 0.1 15.3 58 45 B S E -JL 42 66C 0 8,-1.9 8,-2.5 -2,-0.3 2,-0.6 -0.996 12.6-125.3-142.4 148.2 13.7 3.7 16.2 59 46 B L E + L 0 65C 0 -18,-2.0 86,-2.2 -2,-0.3 6,-0.2 -0.803 29.0 167.7 -92.8 121.6 14.2 7.2 14.8 60 47 B I - 0 0 22 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.508 69.6 -5.4-110.2 -9.1 15.9 9.5 17.3 61 48 B S S S- 0 0 33 3,-1.1 -1,-0.3 85,-0.1 3,-0.1 -0.931 87.4 -82.5-165.4 179.3 16.8 12.4 14.8 62 49 B D S S+ 0 0 71 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.643 128.9 27.7 -71.9 -7.5 16.6 13.1 11.1 63 50 B R S S+ 0 0 36 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.498 108.8 75.7-129.9 -9.0 19.8 11.2 10.6 64 51 B W E - M 0 131C 5 67,-0.2 -4,-2.2 -3,-0.1 -3,-1.1 -0.913 46.9-171.8-120.5 141.1 20.1 8.6 13.4 65 52 B V E -LM 59 130C 0 65,-2.5 65,-2.5 -2,-0.4 2,-0.4 -0.959 11.9-151.0-125.8 136.8 18.5 5.3 14.1 66 53 B L E +LM 58 129C 0 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.2 -0.910 28.6 147.2-109.9 136.8 18.8 3.2 17.3 67 54 B T E - M 0 128C 0 61,-2.4 61,-2.1 -2,-0.4 2,-0.4 -0.843 50.4 -73.9-152.9-179.5 18.5 -0.6 17.4 68 55 B A > - 0 0 0 -12,-0.4 3,-2.1 -2,-0.2 4,-0.5 -0.773 34.2-135.2 -86.9 133.0 19.8 -3.7 19.2 69 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-1.5 0.813 102.0 65.6 -57.0 -31.6 23.4 -4.7 18.4 70 57 B H G 34 S+ 0 0 20 1,-0.3 -1,-0.3 2,-0.2 9,-0.0 0.616 88.6 68.2 -68.6 -12.0 22.4 -8.4 18.0 71 58 B b G <4 S+ 0 0 1 -3,-2.1 -1,-0.3 1,-0.1 -2,-0.2 0.784 115.9 25.3 -73.8 -26.6 20.3 -7.4 15.0 72 59 B L T <4 S+ 0 0 0 -3,-1.5 9,-2.4 -4,-0.5 2,-0.4 0.787 129.9 32.0-105.6 -38.6 23.5 -6.7 13.2 73 60 B L E < +P 80 0D 38 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.980 55.1 139.3-132.9 118.2 26.2 -8.9 14.8 74 60AB Y E > > -P 79 0D 49 5,-3.3 3,-2.4 -2,-0.4 5,-1.9 -0.457 22.8-171.9-155.9 80.6 25.6 -12.3 16.4 75 60BB P G > 5S+ 0 0 45 0, 0.0 3,-3.0 0, 0.0 5,-0.1 0.773 79.2 70.5 -45.2 -40.1 28.5 -14.7 15.7 76 60CB P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.760 112.0 32.6 -53.6 -26.7 26.8 -17.8 17.2 77 60DB W G < 5S- 0 0 183 -3,-2.4 3,-0.1 2,-0.1 -3,-0.0 -0.003 118.2-112.1-114.8 24.1 24.4 -17.7 14.2 78 60EB D T < 5 + 0 0 153 -3,-3.0 2,-0.5 1,-0.2 -5,-0.0 0.750 64.7 156.3 49.9 31.1 27.0 -16.3 11.9 79 60FB K E < +P 74 0D 46 -5,-1.9 -5,-3.3 -9,-0.0 -1,-0.2 -0.754 5.4 141.9 -91.9 123.9 25.2 -13.0 11.7 80 60GB N E -P 73 0D 101 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.452 23.5-175.6-160.2 81.1 27.3 -10.0 10.8 81 60HB F - 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