==== 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 22-JUN-99 1QJ6 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.JHOTI,A.CLEASBY,S.REID,P.THOMAS,M.W.A.WONACOTT . 305 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14201.0 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 . 77 25.2 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 . 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 . 27 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 11.8 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 1 1 1 1 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 . 4 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 3,-0.1 0.000 360.0 360.0 360.0 68.8 0.1 55.2 53.3 2 1GA F - 0 0 177 2,-0.1 4,-0.2 5,-0.0 5,-0.1 -0.514 360.0 -41.5 -58.4 -76.4 3.1 55.7 52.0 3 1FA G S S- 0 0 35 2,-0.6 4,-0.2 -2,-0.3 2,-0.1 0.674 118.1 -41.7 -72.2-105.7 3.4 52.0 51.1 4 1EA S S S- 0 0 52 2,-1.4 68,-0.5 66,-0.3 2,-0.4 -0.267 119.5 -49.8-101.9 51.7 1.9 50.3 54.1 5 1DA G S S+ 0 0 40 66,-0.1 -2,-0.6 -2,-0.1 2,-0.2 -0.796 127.5 95.6 107.7 -82.3 3.9 52.9 56.0 6 1CA E + 0 0 18 -2,-0.4 -2,-1.4 -4,-0.2 -1,-0.0 -0.605 20.4 150.6 -84.0 141.6 7.1 52.1 54.0 7 1BA A S S+ 0 0 37 -4,-0.2 -1,-0.2 -2,-0.2 149,-0.0 -0.467 77.1 79.6 94.9 -57.7 8.4 53.5 51.4 8 1AA D > + 0 0 65 147,-0.0 3,-1.4 2,-0.0 148,-0.1 0.335 69.2 142.4 -86.4 -0.3 11.6 52.3 53.0 9 1 A a T 3 + 0 0 18 1,-0.2 146,-0.2 146,-0.1 3,-0.1 -0.013 58.5 9.1 -55.4 142.7 11.0 48.8 51.7 10 2 A G T 3 S+ 0 0 0 144,-2.7 246,-1.5 1,-0.2 2,-0.6 0.521 90.4 114.3 75.1 4.1 13.7 46.5 50.5 11 3 A L < - 0 0 36 -3,-1.4 -1,-0.2 143,-0.2 244,-0.1 -0.901 61.5-139.9-104.9 113.7 16.6 48.6 51.5 12 4 A R > > - 0 0 0 -2,-0.6 5,-1.8 1,-0.1 3,-1.5 -0.600 6.3-137.4 -83.8 133.7 18.6 46.8 54.1 13 5 A P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.868 104.3 41.1 -48.7 -41.3 20.0 48.8 57.1 14 6 A L T 3 5S+ 0 0 33 136,-0.5 34,-0.1 33,-0.3 -2,-0.1 0.489 129.0 21.4 -89.6 -3.0 23.3 46.9 57.0 15 7 A F T X >S+ 0 0 16 -3,-1.5 5,-2.4 32,-0.1 3,-1.8 0.489 125.4 27.3-126.7 -84.3 23.8 46.7 53.2 16 8 A E G > 5S+ 0 0 32 1,-0.3 3,-1.5 3,-0.2 -5,-0.1 0.906 118.7 56.3 -53.7 -45.1 22.0 49.1 50.8 17 9 A K G 3 - 0 0 6 -2,-0.4 3,-0.6 1,-0.1 4,-0.5 -0.339 34.6 -99.0 -74.2 166.8 26.4 41.1 50.3 23 14AA K T 3 S+ 0 0 165 1,-0.2 -1,-0.1 2,-0.1 3,-0.0 0.769 113.4 20.6 -56.6 -31.0 28.6 38.1 49.4 24 14BA T T >> S+ 0 0 27 2,-0.1 3,-1.0 1,-0.1 4,-1.0 0.398 85.9 103.2-124.3 4.6 26.4 36.8 46.5 25 14CA E H <> S+ 0 0 5 -3,-0.6 4,-1.7 1,-0.2 3,-0.4 0.885 74.9 67.9 -67.4 -25.8 24.2 39.5 45.3 26 14DA R H 3> S+ 0 0 158 -4,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.859 92.8 60.5 -50.8 -37.7 26.4 40.0 42.3 27 14EA E H <> S+ 0 0 50 -3,-1.0 4,-0.8 2,-0.2 -1,-0.2 0.938 105.1 47.6 -58.4 -44.2 25.3 36.6 41.0 28 14FA L H >< S+ 0 0 0 -4,-1.0 3,-1.2 -3,-0.4 4,-0.5 0.981 113.5 46.9 -55.7 -55.8 21.6 37.8 40.9 29 14GA L H >< S+ 0 0 39 -4,-1.7 3,-1.1 1,-0.3 -2,-0.2 0.874 108.2 56.5 -60.3 -39.0 22.5 41.1 39.1 30 14HA E H 3X S+ 0 0 111 -4,-2.8 4,-0.8 1,-0.2 -1,-0.3 0.705 101.5 56.7 -66.2 -19.1 24.7 39.3 36.6 31 14IA S T << S+ 0 0 23 -3,-1.2 2,-2.0 -4,-0.8 -1,-0.2 0.599 81.2 88.6 -86.8 -6.3 21.8 37.1 35.6 32 14JA Y T <4 S- 0 0 12 -3,-1.1 -1,-0.2 -4,-0.5 139,-0.1 -0.440 133.0 -69.9 -86.6 67.2 19.6 40.0 34.7 33 14KA I T 4 S- 0 0 133 -2,-2.0 2,-3.1 1,-0.2 -1,-0.2 0.869 75.8 -94.2 40.9 44.1 21.0 40.0 31.1 34 14LA D < - 0 0 108 -4,-0.8 -2,-0.2 1,-0.2 -1,-0.2 -0.236 49.4-123.4 41.1 -54.9 24.1 41.3 32.9 35 14MA G 0 0 53 -2,-3.1 -1,-0.2 1,-0.1 -2,-0.1 -0.114 360.0 360.0 131.0 -40.6 23.2 44.9 32.3 36 15 A R 0 0 292 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.053 360.0 360.0-172.1 360.0 26.1 46.5 30.5 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,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 129.1 17.7 24.9 52.3 39 17 B V B -A 236 0A 12 197,-3.1 197,-2.0 1,-0.2 143,-0.1 -0.854 360.0 -0.8 -98.9 129.3 19.7 22.3 50.4 40 18 B E S S+ 0 0 133 -2,-0.4 -1,-0.2 141,-0.4 194,-0.1 0.791 102.4 124.2 60.4 32.6 23.1 23.2 49.1 41 19 B G - 0 0 29 -3,-0.4 2,-0.3 195,-0.1 159,-0.2 -0.251 51.5-126.1 -98.1-164.0 22.9 26.8 50.4 42 20 B S E -B 199 0B 63 157,-2.1 157,-2.9 -2,-0.1 2,-0.3 -0.875 35.0 -72.1-138.0 176.4 25.2 28.7 52.7 43 21 B D E -B 198 0B 100 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.474 49.3-122.7 -72.0 132.5 25.0 30.7 55.9 44 22 B A - 0 0 6 153,-3.4 2,-0.1 -2,-0.3 -1,-0.1 -0.337 23.6-116.5 -65.2 150.9 23.3 34.0 55.6 45 23 B E > - 0 0 65 1,-0.1 3,-1.6 2,-0.0 4,-0.4 -0.468 43.8 -85.5 -74.0 160.8 25.1 37.1 56.7 46 24 B I T 3 S+ 0 0 100 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.445 115.7 8.0 -67.9 136.2 23.8 39.0 59.5 47 25 B G T 3 S+ 0 0 11 -2,-0.2 -33,-0.3 2,-0.1 -1,-0.3 0.513 92.3 124.2 69.1 2.0 21.2 41.5 58.5 48 26 B M S < S+ 0 0 5 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.783 85.3 20.7 -58.6 -31.4 21.2 39.9 54.9 49 27 B S > + 0 0 12 -4,-0.4 3,-2.0 1,-0.1 -1,-0.2 -0.521 68.6 168.0-139.4 68.3 17.4 39.2 55.0 50 28 B P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.605 74.4 62.8 -73.3 -1.2 15.8 41.5 57.6 51 29 B W T 3 S+ 0 0 3 101,-0.2 18,-2.4 103,-0.1 2,-0.1 0.535 74.8 117.6 -91.3 -9.8 12.3 40.6 56.4 52 30 B Q E < -J 68 0C 5 -3,-2.0 49,-0.9 16,-0.2 50,-0.4 -0.364 45.1-168.9 -64.0 129.6 12.6 36.9 57.2 53 31 B V E -JK 67 100C 0 14,-2.4 14,-1.3 47,-0.1 2,-0.6 -0.924 14.9-138.5-117.6 145.7 10.2 35.7 59.8 54 32 B M E -JK 66 99C 0 45,-2.6 45,-2.9 -2,-0.4 2,-0.6 -0.887 9.5-146.8-102.0 128.2 9.9 32.5 61.7 55 33 B L E -JK 65 98C 0 10,-2.8 9,-2.8 -2,-0.6 10,-0.8 -0.806 28.6-177.5 -87.8 121.4 6.6 30.9 62.3 56 34 B F E -JK 63 97C 0 41,-2.7 41,-3.0 -2,-0.6 2,-0.4 -0.944 21.1-139.9-130.6 121.9 6.8 29.3 65.6 57 35 B R E > -JK 62 96C 65 5,-3.6 5,-1.3 -2,-0.5 2,-1.1 -0.640 10.5-142.1 -93.7 148.5 4.4 27.2 67.5 58 36 B K T 5S+ 0 0 39 37,-1.3 3,-0.3 -2,-0.4 -1,-0.1 -0.509 77.1 44.0-104.7 66.1 4.0 27.6 71.0 59 37 B S T 5S+ 0 0 87 -2,-1.1 -1,-0.3 1,-0.4 2,-0.1 0.599 120.1 26.2 110.5 97.2 3.5 24.1 72.4 60 37AB P T 5S- 0 0 77 0, 0.0 2,-0.9 0, 0.0 -1,-0.4 0.489 106.4-124.5 -69.2 147.5 5.1 22.0 71.4 61 38 B Q T 5 + 0 0 79 -3,-0.3 238,-0.4 -2,-0.1 2,-0.3 -0.491 54.6 142.9 -60.7 105.1 7.8 24.5 70.6 62 39 B E E < -J 57 0C 73 -5,-1.3 -5,-3.6 -2,-0.9 2,-0.5 -0.998 56.4-112.5-145.8 149.3 8.6 24.1 67.0 63 40 B L E +J 56 0C 27 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.664 33.4 175.3 -64.5 119.9 9.4 25.9 63.8 64 41 B L E - 0 0 28 -9,-2.8 2,-0.3 -2,-0.5 176,-0.2 0.843 55.2 -37.5 -85.1 -49.1 6.4 25.5 61.5 65 42 B b E -J 55 0C 4 -10,-0.8 -10,-2.8 176,-0.1 -1,-0.3 -0.974 56.4 -94.6-164.8 163.9 7.4 27.6 58.5 66 43 B G E +J 54 0C 1 176,-2.3 12,-0.4 -2,-0.3 2,-0.3 -0.377 39.2 171.9 -83.5 177.8 9.1 30.7 57.2 67 44 B A E -J 53 0C 0 -14,-1.3 -14,-2.4 10,-0.1 2,-0.4 -0.962 22.1-116.4-166.3 178.6 7.3 33.9 56.5 68 45 B S E -JL 52 76C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.7 -0.991 12.1-127.3-140.3 148.5 8.0 37.5 55.5 69 46 B L E + L 0 75C 0 -18,-2.4 86,-2.4 -2,-0.4 6,-0.2 -0.744 28.8 167.9 -87.1 116.9 7.6 41.0 57.0 70 47 B I - 0 0 11 4,-2.3 2,-0.3 -2,-0.7 -66,-0.3 0.569 68.7 -8.7-109.3 -10.1 5.9 43.3 54.5 71 48 B S S S- 0 0 2 3,-1.1 3,-0.2 -68,-0.1 -1,-0.2 -0.924 88.7 -77.8-156.0-166.5 5.1 46.2 56.8 72 49 B D S S+ 0 0 41 -68,-0.5 74,-2.8 -2,-0.3 72,-0.1 0.695 129.0 24.3 -70.8 -13.8 5.2 47.0 60.5 73 50 B R S S+ 0 0 69 72,-0.2 69,-2.9 -69,-0.2 2,-0.5 0.412 108.3 78.5-124.9 -3.7 2.0 45.0 61.2 74 51 B W E - M 0 141C 8 67,-0.2 -4,-2.3 -3,-0.2 -3,-1.1 -0.942 47.9-169.8-126.2 127.6 1.6 42.4 58.3 75 52 B V E -LM 69 140C 0 65,-2.8 65,-3.1 -2,-0.5 2,-0.4 -0.930 10.9-150.4-114.9 138.1 3.3 39.1 57.7 76 53 B L E +LM 68 139C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.3 -0.892 29.1 146.7-107.4 131.2 3.0 37.1 54.5 77 54 B T E - M 0 138C 0 61,-2.8 61,-1.7 -2,-0.4 2,-0.4 -0.852 50.5 -75.5-146.2-178.0 3.2 33.3 54.4 78 55 B A >> - 0 0 0 -12,-0.4 3,-1.2 -2,-0.3 4,-0.5 -0.701 33.7-134.0 -84.1 136.7 1.9 30.2 52.6 79 56 B A H >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 3,-1.5 0.893 103.2 65.1 -57.0 -34.0 -1.7 29.2 53.4 80 57 B H H 34 S+ 0 0 21 1,-0.3 -1,-0.2 2,-0.2 183,-0.0 0.741 88.3 68.3 -63.1 -23.1 -0.6 25.5 53.7 81 58 B b H <4 S+ 0 0 1 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.785 116.9 23.8 -57.7 -31.5 1.5 26.5 56.8 82 59 B L H << S+ 0 0 0 -3,-1.5 9,-2.9 -4,-0.5 2,-0.5 0.806 127.9 37.3-102.8 -35.9 -1.7 27.2 58.6 83 60 B L E < +P 90 0D 36 -4,-2.7 -1,-0.2 7,-0.2 7,-0.2 -0.920 53.5 139.4-134.3 107.4 -4.4 25.2 56.9 84 60AB Y E > > -P 89 0D 49 5,-3.1 5,-2.0 -2,-0.5 3,-1.9 -0.554 20.8-173.9-148.8 84.8 -4.0 21.7 55.4 85 60BB P G > 5S+ 0 0 44 0, 0.0 3,-3.0 0, 0.0 -1,-0.1 0.820 78.7 68.4 -49.9 -42.9 -7.0 19.4 56.0 86 60CB P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.805 114.1 32.9 -44.8 -29.2 -5.4 16.2 54.6 87 60DB W G < 5S- 0 0 165 -3,-1.9 3,-0.1 2,-0.1 -3,-0.0 0.060 116.6-112.3-113.1 20.1 -3.0 16.2 57.5 88 60EB D T < 5 + 0 0 151 -3,-3.0 2,-0.6 1,-0.2 -5,-0.0 0.754 63.6 154.9 40.9 37.2 -5.5 17.7 60.0 89 60FB K E < +P 84 0D 51 -5,-2.0 -5,-3.1 1,-0.1 -1,-0.2 -0.782 3.1 148.5 -91.8 124.3 -3.5 20.9 60.1 90 60GB N E -P 83 0D 108 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.415 20.0-175.5-155.5 69.7 -5.6 23.9 61.1 91 60HB F - 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