==== 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 BLOOD CLOTTING/HYDROLASE INHIBITOR 26-MAY-99 1QHR . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.JHOTI,A.CLEASBY,S.REID,P.THOMAS,A.WONACOTT . 305 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14156.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 62.0 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 . 79 25.9 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 . 1 0.3 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 . 2 0.7 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 . 26 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 1 0 2 0 0 1 0 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 3 4 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 1HA T 0 0 159 0, 0.0 2,-0.3 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 71.0 0.2 55.1 53.2 2 1GA F - 0 0 180 2,-0.1 4,-0.2 5,-0.0 5,-0.1 -0.539 360.0 -42.5 -60.8 -71.6 3.0 55.6 52.0 3 1FA G S S- 0 0 34 2,-0.8 2,-0.3 -2,-0.3 4,-0.2 0.571 117.0 -41.2 -76.9-112.0 3.3 51.9 51.1 4 1EA S S S- 0 0 49 2,-1.4 68,-0.6 66,-0.3 2,-0.4 -0.249 120.0 -50.7 -97.2 53.6 2.0 50.2 54.2 5 1DA G S S+ 0 0 41 -2,-0.3 -2,-0.8 66,-0.1 2,-0.2 -0.830 127.1 95.6 106.3 -84.0 4.0 52.9 55.9 6 1CA E + 0 0 18 -2,-0.4 -2,-1.4 -4,-0.2 -1,-0.0 -0.558 20.5 150.5 -81.8 144.1 7.1 52.1 53.9 7 1BA A S S+ 0 0 38 -4,-0.2 -1,-0.2 -2,-0.2 149,-0.0 -0.513 78.4 79.3 92.0 -55.6 8.4 53.5 51.2 8 1AA D > + 0 0 66 147,-0.0 3,-1.3 2,-0.0 148,-0.1 0.336 69.3 140.0 -88.7 -0.7 11.6 52.4 52.8 9 1 A a T 3 + 0 0 18 1,-0.2 146,-0.2 146,-0.1 3,-0.1 0.023 58.5 12.0 -53.5 149.1 11.1 48.8 51.7 10 2 A G T 3 S+ 0 0 0 144,-3.0 246,-1.5 1,-0.2 2,-0.6 0.546 89.9 114.1 67.6 7.5 13.7 46.5 50.4 11 3 A L < - 0 0 37 -3,-1.3 -1,-0.2 143,-0.3 244,-0.1 -0.910 61.9-139.9-107.3 113.6 16.7 48.7 51.4 12 4 A R > > - 0 0 0 -2,-0.6 5,-1.9 1,-0.1 3,-1.5 -0.589 5.7-137.8 -83.0 132.3 18.7 46.8 54.0 13 5 A P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.890 104.3 41.0 -47.1 -44.0 20.1 48.8 57.0 14 6 A L T 3 5S+ 0 0 31 136,-0.5 34,-0.1 33,-0.3 -2,-0.1 0.512 129.3 20.5 -88.4 -3.4 23.4 46.9 56.8 15 7 A F T X >S+ 0 0 15 -3,-1.5 5,-2.4 32,-0.1 3,-2.2 0.447 125.1 28.4-125.9 -87.1 23.9 46.7 53.1 16 8 A E G > 5S+ 0 0 32 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.873 119.0 55.8 -50.3 -44.2 22.1 49.1 50.7 17 9 A K G 3 - 0 0 5 -2,-0.4 3,-0.5 1,-0.1 4,-0.4 -0.288 34.7 -98.4 -73.4 166.9 26.5 41.1 50.2 23 14AA K T 3 S+ 0 0 160 1,-0.2 -1,-0.1 2,-0.1 3,-0.0 0.768 113.9 19.9 -55.7 -32.0 28.7 38.1 49.3 24 14BA T T >> S+ 0 0 27 2,-0.1 3,-0.9 1,-0.1 4,-0.9 0.405 85.4 104.1-124.1 4.8 26.5 36.8 46.4 25 14CA E H X> S+ 0 0 8 -3,-0.5 4,-1.8 1,-0.2 3,-0.6 0.875 74.4 67.6 -66.7 -25.9 24.3 39.6 45.2 26 14DA R H 3> S+ 0 0 158 -4,-0.4 4,-3.0 1,-0.2 -1,-0.2 0.883 93.0 62.0 -51.3 -39.0 26.5 40.1 42.1 27 14EA E H <> S+ 0 0 51 -3,-0.9 4,-0.7 2,-0.2 -1,-0.2 0.921 105.2 46.0 -53.7 -43.3 25.3 36.7 40.9 28 14FA L H XX S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.6 4,-0.5 0.978 114.2 46.7 -62.3 -52.4 21.7 37.9 40.8 29 14GA L H >< S+ 0 0 39 -4,-1.8 3,-1.1 1,-0.3 5,-0.2 0.895 109.1 55.9 -63.0 -37.9 22.6 41.2 39.0 30 14HA E H 3X S+ 0 0 108 -4,-3.0 4,-0.5 1,-0.2 -1,-0.3 0.698 102.3 56.1 -68.2 -16.9 24.7 39.4 36.5 31 14IA S H << S+ 0 0 24 -3,-1.1 2,-2.0 -4,-0.7 -1,-0.2 0.606 82.1 87.4 -87.2 -6.8 21.9 37.1 35.5 32 14JA Y T << S- 0 0 11 -3,-1.1 -1,-0.2 -4,-0.5 139,-0.1 -0.363 133.7 -70.4 -87.7 61.1 19.7 40.0 34.6 33 14KA I T 4 S- 0 0 129 -2,-2.0 2,-3.0 1,-0.2 -1,-0.2 0.800 74.1 -96.4 46.1 37.7 21.1 40.1 31.1 34 14LA D < - 0 0 106 -4,-0.5 -1,-0.2 -5,-0.2 -2,-0.2 -0.253 47.1-124.8 48.3 -51.8 24.2 41.4 32.9 35 14MA G 0 0 51 -2,-3.0 -1,-0.2 1,-0.1 -5,-0.1 -0.139 360.0 360.0 125.9 -41.4 23.3 45.0 32.2 36 15 A R 0 0 287 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.017 360.0 360.0-178.0 360.0 26.3 46.6 30.4 37 !* 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 38 16 B I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 131.4 17.8 24.9 52.1 39 17 B V B -A 236 0A 12 197,-3.0 197,-1.9 1,-0.2 143,-0.1 -0.862 360.0 -1.2 -99.5 127.2 19.8 22.3 50.2 40 18 B E S S+ 0 0 132 -2,-0.5 -1,-0.2 141,-0.4 194,-0.1 0.749 101.1 123.1 63.4 28.7 23.2 23.3 48.9 41 19 B G - 0 0 29 -3,-0.3 2,-0.3 195,-0.1 159,-0.2 -0.309 52.9-121.9 -98.4-165.1 23.1 26.8 50.2 42 20 B S E -B 199 0B 59 157,-2.3 157,-3.0 -2,-0.1 2,-0.2 -0.847 35.7 -75.0-132.1 169.3 25.4 28.7 52.5 43 21 B D E -B 198 0B 99 -2,-0.3 155,-0.3 155,-0.2 154,-0.1 -0.397 50.9-120.8 -65.3 132.9 25.1 30.6 55.8 44 22 B A - 0 0 6 153,-3.6 2,-0.1 -2,-0.2 -1,-0.1 -0.367 22.9-116.2 -68.3 150.7 23.4 34.0 55.5 45 23 B E > - 0 0 66 1,-0.1 3,-1.6 -2,-0.0 4,-0.4 -0.476 43.5 -86.7 -74.0 160.9 25.2 37.1 56.5 46 24 B I T 3 S+ 0 0 101 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.463 114.8 8.2 -69.6 136.6 23.9 39.0 59.4 47 25 B G T 3 S+ 0 0 12 -2,-0.2 -33,-0.3 104,-0.1 -1,-0.3 0.514 92.3 123.5 68.1 2.2 21.3 41.5 58.3 48 26 B M S < S+ 0 0 4 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.793 85.3 20.9 -62.9 -29.4 21.3 39.9 54.7 49 27 B S > + 0 0 13 -4,-0.4 3,-2.6 1,-0.1 -1,-0.2 -0.468 68.9 167.8-140.3 67.2 17.6 39.2 54.8 50 28 B P T 3 S+ 0 0 3 0, 0.0 103,-1.8 0, 0.0 51,-0.1 0.582 74.8 61.3 -72.2 -0.7 15.9 41.4 57.5 51 29 B W T 3 S+ 0 0 3 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.489 75.4 118.4 -95.8 -5.7 12.4 40.6 56.3 52 30 B Q E < -J 68 0C 4 -3,-2.6 49,-0.8 16,-0.2 50,-0.4 -0.436 45.6-168.5 -67.6 131.0 12.8 36.9 57.0 53 31 B V E -JK 67 100C 0 14,-2.4 14,-1.0 -2,-0.2 2,-0.5 -0.905 14.8-138.2-119.5 146.8 10.3 35.7 59.6 54 32 B M E -JK 66 99C 0 45,-2.8 45,-3.2 -2,-0.4 2,-0.7 -0.897 8.3-147.7-103.6 128.9 10.0 32.5 61.6 55 33 B L E -JK 65 98C 0 10,-2.7 9,-3.0 -2,-0.5 10,-0.7 -0.832 28.1-177.7 -90.5 118.9 6.7 30.9 62.2 56 34 B F E -JK 63 97C 1 41,-2.9 41,-3.1 -2,-0.7 2,-0.5 -0.937 21.0-140.8-126.8 122.0 7.0 29.2 65.5 57 35 B R E > -JK 62 96C 66 5,-3.4 5,-1.6 -2,-0.5 2,-1.2 -0.700 10.1-143.2 -92.4 143.9 4.6 27.2 67.3 58 36 B K T 5S+ 0 0 39 37,-1.3 3,-0.3 -2,-0.5 -1,-0.1 -0.597 77.1 46.4-101.5 71.7 4.3 27.6 70.9 59 37 B S T 5S+ 0 0 85 -2,-1.2 -1,-0.2 1,-0.3 2,-0.1 0.698 120.8 23.8 111.7 96.3 3.7 24.0 72.2 60 37AB P T 5S- 0 0 74 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 0.477 106.3-125.3 -66.6 147.6 5.4 21.9 71.2 61 38 B Q T 5 + 0 0 87 -3,-0.3 238,-0.3 -2,-0.1 2,-0.3 -0.515 53.9 140.8 -61.8 108.0 8.0 24.5 70.5 62 39 B E E < -J 57 0C 72 -5,-1.6 -5,-3.4 -2,-0.8 2,-0.4 -0.996 57.2-109.3-148.8 152.5 8.8 24.1 66.9 63 40 B L E +J 56 0C 30 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.657 33.8 174.8 -65.1 124.1 9.6 25.9 63.6 64 41 B L E - 0 0 26 -9,-3.0 2,-0.3 -2,-0.4 176,-0.2 0.838 55.2 -38.6 -87.8 -53.2 6.6 25.4 61.3 65 42 B b E -J 55 0C 4 -10,-0.7 -10,-2.7 176,-0.1 -1,-0.4 -0.957 57.0 -91.6-162.0 167.9 7.6 27.6 58.3 66 43 B G E +J 54 0C 1 176,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.309 38.5 172.7 -83.0 178.1 9.2 30.7 57.0 67 44 B A E -J 53 0C 0 -14,-1.0 -14,-2.4 10,-0.1 2,-0.3 -0.944 21.2-121.4-170.2 177.3 7.4 34.0 56.3 68 45 B S E -JL 52 76C 0 8,-1.9 8,-2.5 -2,-0.3 2,-0.6 -0.999 12.9-126.0-142.6 147.4 8.2 37.5 55.4 69 46 B L E + L 0 75C 0 -18,-2.1 86,-2.5 -2,-0.3 6,-0.2 -0.782 29.2 167.6 -91.0 119.3 7.7 41.0 56.8 70 47 B I - 0 0 11 4,-2.2 -66,-0.3 -2,-0.6 2,-0.3 0.573 69.0 -5.4-111.9 -12.8 6.0 43.3 54.3 71 48 B S S S- 0 0 1 3,-1.2 3,-0.4 -68,-0.1 -1,-0.2 -0.943 88.6 -80.1-155.2-171.9 5.2 46.2 56.7 72 49 B D S S+ 0 0 40 -68,-0.6 74,-2.7 -2,-0.3 72,-0.1 0.710 128.7 24.0 -66.5 -14.8 5.3 47.0 60.4 73 50 B R S S+ 0 0 67 -69,-0.2 69,-2.8 72,-0.2 2,-0.5 0.367 108.6 78.5-125.0 0.1 2.1 45.0 61.1 74 51 B W E - M 0 141C 11 -3,-0.4 -4,-2.2 67,-0.2 -3,-1.2 -0.952 47.9-169.3-128.5 129.0 1.8 42.4 58.2 75 52 B V E -LM 69 140C 0 65,-2.8 65,-3.2 -2,-0.5 2,-0.4 -0.946 9.9-151.1-115.6 138.5 3.4 39.1 57.5 76 53 B L E +LM 68 139C 0 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.3 -0.881 29.9 143.7-106.4 133.8 3.1 37.1 54.3 77 54 B T E - M 0 138C 0 61,-2.5 61,-1.9 -2,-0.4 2,-0.4 -0.873 51.6 -73.4-149.7-179.7 3.4 33.3 54.2 78 55 B A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.5 -0.713 32.3-134.2 -83.9 134.8 2.0 30.2 52.5 79 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.2 3,-1.6 0.873 102.5 65.2 -52.5 -38.9 -1.6 29.1 53.3 80 57 B H G 34 S+ 0 0 22 1,-0.3 -1,-0.2 2,-0.2 183,-0.0 0.702 89.1 67.2 -63.9 -18.5 -0.5 25.5 53.6 81 58 B b G <4 S+ 0 0 2 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.740 117.5 24.4 -62.7 -28.8 1.6 26.4 56.7 82 59 B L T <4 S+ 0 0 0 -3,-1.6 9,-3.0 -4,-0.5 2,-0.5 0.767 128.2 37.9-103.8 -35.2 -1.6 27.1 58.5 83 60 B L E < +P 90 0D 34 -4,-2.6 -1,-0.2 7,-0.2 7,-0.2 -0.919 54.1 139.4-134.0 106.3 -4.2 25.1 56.7 84 60AB Y E > > -P 89 0D 51 5,-3.2 3,-2.0 -2,-0.5 5,-1.9 -0.530 20.0-175.5-148.9 84.9 -3.9 21.7 55.4 85 60BB P G > 5S+ 0 0 45 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.814 78.5 69.0 -50.3 -42.1 -6.8 19.4 55.9 86 60CB P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.839 114.1 33.3 -45.4 -29.3 -5.3 16.2 54.4 87 60DB W G < 5S- 0 0 172 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.118 116.3-110.8-110.5 18.8 -3.0 16.2 57.4 88 60EB D T < 5 + 0 0 154 -3,-2.8 2,-0.6 1,-0.2 -5,-0.0 0.822 65.1 154.4 43.9 39.1 -5.5 17.7 59.9 89 60FB K E < +P 84 0D 49 -5,-1.9 -5,-3.2 2,-0.0 -1,-0.2 -0.834 3.4 145.7 -96.8 121.5 -3.5 20.9 60.0 90 60GB N E -P 83 0D 107 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.495 22.2-173.6-154.8 75.9 -5.4 24.0 61.0 91 60HB F - 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