==== 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 25-FEB-04 1SHH . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.O.PINEDA,C.J.CARRELL,L.A.BUSH,S.PRASAD,S.CACCIA,Z.W.CHEN, . 569 7 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24603.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 60.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 154 27.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 1 0.2 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 . 31 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 2 3 0 1 2 0 0 0 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 . 9 8 0 8 6 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 1CA E > 0 0 69 0, 0.0 3,-2.3 0, 0.0 149,-0.0 0.000 360.0 360.0 360.0 -4.6 23.9 41.9 79.2 2 1BA A T 3 - 0 0 93 1,-0.3 0, 0.0 334,-0.1 0, 0.0 -0.200 360.0 -32.1 47.5-125.2 22.8 45.1 77.5 3 1AA D T > S+ 0 0 71 145,-0.0 3,-1.4 2,-0.0 -1,-0.3 0.225 94.1 144.4-108.5 11.6 19.4 44.5 75.9 4 1 A a T < + 0 0 19 -3,-2.3 144,-0.2 1,-0.2 145,-0.1 -0.125 66.5 10.3 -55.6 145.6 19.9 40.8 75.1 5 2 A G T 3 S+ 0 0 0 142,-2.7 240,-1.7 239,-0.2 2,-0.6 0.556 92.3 115.5 65.6 10.7 17.0 38.4 75.4 6 3 A L < - 0 0 27 -3,-1.4 -1,-0.2 141,-0.3 238,-0.1 -0.962 62.3-137.7-112.0 112.5 14.3 41.1 75.9 7 4 A R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-1.5 -0.568 3.9-139.9 -78.8 129.7 11.9 41.0 72.8 8 5 A P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.840 103.8 41.7 -52.8 -37.3 10.8 44.3 71.3 9 6 A L T 3 5S+ 0 0 29 134,-0.4 32,-0.1 31,-0.4 -2,-0.0 0.442 129.6 21.1 -95.3 3.0 7.3 43.0 70.8 10 7 A F T X >S+ 0 0 16 -3,-1.5 5,-2.5 30,-0.1 3,-1.5 0.459 127.5 25.2-130.1 -85.0 6.9 41.2 74.1 11 8 A E G > 5S+ 0 0 15 1,-0.3 3,-1.7 3,-0.2 -5,-0.1 0.898 121.2 55.1 -54.4 -43.8 9.0 42.0 77.2 12 9 A K G 3 > S+ 0 0 38 2,-0.1 3,-1.6 1,-0.1 4,-0.9 0.460 86.1 100.6-127.2 0.9 2.9 29.9 76.0 20 14CA E H 3> S+ 0 0 0 -3,-0.3 4,-2.1 1,-0.3 3,-0.4 0.789 78.5 64.7 -60.0 -25.0 5.7 31.4 78.1 21 14DA R H 3> S+ 0 0 120 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.817 93.8 61.1 -67.0 -26.6 3.6 30.9 81.3 22 14EA E H <> S+ 0 0 48 -3,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.881 105.7 48.1 -63.7 -35.5 3.9 27.1 80.6 23 14FA L H X S+ 0 0 0 -4,-0.9 4,-0.6 -3,-0.4 3,-0.4 0.955 111.5 47.8 -69.4 -49.3 7.7 27.6 81.0 24 14GA L H >< S+ 0 0 46 -4,-2.1 3,-1.3 1,-0.2 4,-0.2 0.917 111.7 51.0 -59.0 -40.2 7.4 29.6 84.2 25 14HA E H >X S+ 0 0 92 -4,-2.7 3,-1.8 1,-0.3 4,-1.6 0.801 97.1 68.3 -69.0 -25.6 5.0 27.0 85.7 26 14IA S H 3< S+ 0 0 2 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.727 84.1 71.8 -66.5 -18.6 7.4 24.2 84.8 27 14JA Y T << S+ 0 0 6 -3,-1.3 360,-0.4 -4,-0.6 -1,-0.3 0.716 108.8 34.8 -68.5 -16.5 9.8 25.6 87.4 28 14KA I T <4 0 0 79 -3,-1.8 -2,-0.2 -4,-0.2 -1,-0.1 0.863 360.0 360.0 -93.5 -70.4 7.3 24.3 90.0 29 14LA D < 0 0 147 -4,-1.6 358,-0.0 134,-0.0 -1,-0.0 -0.200 360.0 360.0 -49.1 360.0 5.9 21.1 88.5 30 !* 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 31 16 B I 0 0 1 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 125.6 9.4 20.7 64.7 32 17 B V B +A 225 0A 10 193,-2.8 193,-1.7 1,-0.2 143,-0.1 -0.823 360.0 0.1-102.3 134.1 6.9 17.9 65.4 33 18 B E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.4 190,-0.2 0.778 101.3 125.5 61.5 32.3 3.6 18.6 67.3 34 19 B G - 0 0 27 -3,-0.4 2,-0.3 155,-0.1 155,-0.2 -0.159 52.5-122.5-100.8-163.3 4.4 22.3 67.7 35 20 B S E -B 188 0B 61 153,-2.2 153,-2.4 -2,-0.1 2,-0.1 -0.922 34.2 -77.2-141.5 164.2 2.4 25.4 66.8 36 21 B D E -B 187 0B 105 -2,-0.3 151,-0.2 151,-0.2 2,-0.1 -0.414 52.2-120.4 -61.2 136.5 2.8 28.5 64.6 37 22 B A - 0 0 6 149,-2.9 2,-0.2 59,-0.2 149,-0.1 -0.457 23.6-114.3 -75.3 151.9 5.0 31.1 66.3 38 23 B E > - 0 0 44 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.572 49.3 -83.8 -79.5 152.8 3.5 34.5 67.1 39 24 B I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.346 114.0 7.8 -60.8 132.3 5.1 37.2 65.1 40 25 B G T 3 S+ 0 0 12 2,-0.1 -31,-0.4 104,-0.1 -1,-0.3 0.566 89.1 124.7 76.3 7.3 8.3 38.5 66.7 41 26 B M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -34,-0.1 0.717 83.5 26.7 -71.0 -21.4 8.2 35.7 69.4 42 27 B S > + 0 0 13 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.573 68.9 166.2-142.4 70.6 11.8 34.6 68.5 43 28 B P T 3 S+ 0 0 3 0, 0.0 103,-1.6 0, 0.0 51,-0.2 0.566 75.4 61.6 -67.9 -8.5 13.6 37.6 67.0 44 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.398 76.4 125.0 -94.0 0.9 17.0 35.9 67.3 45 30 B Q E < -J 61 0C 5 -3,-2.0 49,-1.0 16,-0.2 2,-0.4 -0.382 39.4-173.8 -64.3 133.8 15.8 33.2 64.9 46 31 B V E -JK 60 93C 0 14,-2.3 14,-1.3 47,-0.2 2,-0.4 -0.981 15.9-146.7-130.8 141.7 18.2 32.8 61.9 47 32 B M E -JK 59 92C 0 45,-2.6 45,-1.9 -2,-0.4 2,-0.6 -0.919 10.9-148.8-107.2 134.4 17.8 30.6 58.8 48 33 B L E -JK 58 91C 0 10,-2.6 9,-2.7 -2,-0.4 10,-1.4 -0.917 20.8-172.5-106.4 123.0 21.0 29.1 57.2 49 34 B F E -JK 56 90C 4 41,-3.1 41,-1.9 -2,-0.6 2,-0.4 -0.883 26.7-132.6-118.8 145.9 20.8 28.6 53.4 50 35 B R E > -JK 55 89C 89 5,-2.6 5,-1.4 -2,-0.3 39,-0.2 -0.756 22.5-143.6 -86.4 136.9 22.9 27.0 50.7 51 36 B K T 5S+ 0 0 94 37,-3.1 -1,-0.1 -2,-0.4 38,-0.1 0.932 75.1 60.5 -68.6 -47.9 23.2 29.5 47.9 52 36AB S T 5S+ 0 0 99 36,-0.4 -1,-0.2 1,-0.2 2,-0.2 -0.955 116.7 11.6-144.6 121.2 23.2 27.0 45.0 53 37 B P T 5S- 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.705 107.2-108.0 -72.6 174.6 21.0 25.3 44.6 54 38 B Q T 5 + 0 0 139 -2,-0.2 2,-0.3 -5,-0.1 -3,-0.2 -0.527 54.3 160.2 -66.8 127.0 18.7 27.2 47.0 55 39 B E E < -J 50 0C 78 -5,-1.4 -5,-2.6 -2,-0.3 2,-0.7 -0.925 41.4-134.9-155.1 121.9 18.3 24.9 50.0 56 40 B L E +J 49 0C 30 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.698 32.1 174.6 -76.4 120.6 17.2 25.7 53.6 57 41 B L E - 0 0 21 -9,-2.7 2,-0.3 -2,-0.7 174,-0.2 0.882 46.2 -36.0 -96.1 -44.0 19.8 23.8 55.6 58 42 B b E -J 48 0C 8 -10,-1.4 -10,-2.6 172,-0.1 -1,-0.3 -0.927 55.4 -91.5-164.9-177.7 19.3 24.5 59.2 59 43 B G E +J 47 0C 5 172,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.500 35.9 172.6-103.6 177.8 18.4 27.0 61.9 60 44 B A E -J 46 0C 0 -14,-1.3 -14,-2.3 -2,-0.2 2,-0.3 -0.927 22.0-120.3-169.9 178.1 20.7 29.3 63.9 61 45 B S E -JL 45 69C 0 8,-2.2 8,-3.0 -2,-0.3 2,-0.6 -0.992 15.7-122.5-141.4 147.7 20.5 32.1 66.4 62 46 B L E + L 0 68C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.769 28.9 168.7 -90.0 120.5 21.6 35.8 66.6 63 47 B I - 0 0 25 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.548 69.6 -8.7-110.7 -7.4 23.9 36.6 69.5 64 48 B S S S- 0 0 35 3,-1.1 -1,-0.2 82,-0.0 3,-0.1 -0.914 88.6 -80.5-167.1-178.5 25.1 40.1 68.5 65 49 B D S S+ 0 0 74 -2,-0.3 74,-2.7 1,-0.2 3,-0.1 0.616 129.1 27.6 -76.3 -3.9 24.8 42.3 65.4 66 50 B R S S+ 0 0 58 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.442 108.5 75.0-130.7 -5.1 27.7 40.4 63.8 67 51 B W E - M 0 134C 5 67,-0.2 -4,-2.4 -3,-0.1 -3,-1.1 -0.951 48.7-173.6-122.4 137.0 27.7 36.9 65.2 68 52 B V E -LM 62 133C 0 65,-2.4 65,-2.4 -2,-0.4 2,-0.3 -0.968 13.4-147.7-125.4 135.2 25.4 33.9 64.6 69 53 B L E +LM 61 132C 0 -8,-3.0 -8,-2.2 -2,-0.4 2,-0.3 -0.806 29.7 149.2-101.6 141.6 25.5 30.6 66.5 70 54 B T E - M 0 131C 0 61,-2.4 61,-2.0 -2,-0.3 2,-0.4 -0.887 48.5 -73.5-154.2-175.3 24.6 27.3 64.9 71 55 B A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.757 33.1-136.2 -89.6 138.0 25.3 23.5 64.9 72 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.9 1,-0.3 3,-2.1 0.873 101.5 63.9 -60.3 -34.9 28.6 22.4 63.5 73 57 B H G 34 S+ 0 0 5 1,-0.3 -1,-0.3 2,-0.2 179,-0.0 0.661 90.8 66.3 -67.4 -11.9 27.1 19.5 61.6 74 58 B b G <4 S+ 0 0 2 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.676 116.7 27.0 -76.8 -20.8 25.1 22.0 59.5 75 59 B L T <4 S+ 0 0 1 -3,-2.1 9,-2.3 -4,-0.4 2,-0.4 0.743 130.1 31.1-108.6 -38.0 28.4 23.1 58.1 76 60 B L E < +P 83 0D 32 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.945 55.7 136.6-133.7 114.6 30.6 20.0 58.4 77 60AB Y E > > -P 82 0D 17 5,-2.6 3,-2.1 -2,-0.4 5,-1.5 -0.574 23.3-172.3-154.3 84.1 29.6 16.4 58.2 78 60BB P G > 5S+ 0 0 55 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.794 81.2 68.0 -48.6 -36.4 32.0 14.3 56.1 79 60CB P G 3 5S+ 0 0 74 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.793 109.5 38.0 -58.8 -24.2 29.8 11.2 56.2 80 60DB W G < 5S- 0 0 144 -3,-2.1 3,-0.1 2,-0.1 -3,-0.0 0.037 120.3-107.5-110.1 20.9 27.2 13.1 54.1 81 60EB D T < 5S+ 0 0 155 -3,-2.3 2,-0.5 1,-0.2 -5,-0.0 0.892 70.6 149.6 55.8 42.9 29.8 14.8 51.9 82 60FB K E < +P 77 0D 37 -5,-1.5 -5,-2.6 2,-0.0 -1,-0.2 -0.934 7.8 136.3-115.2 124.4 29.2 18.1 53.6 83 60GB N E -P 76 0D 115 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.1 -0.465 29.2-170.2-164.3 78.8 31.8 20.8 54.1 84 60HB F - 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