==== 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 1QJ7 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.JHOTI,A.CLEASBY,S.REID,P.THOMAS,M.WEIR,A.WONACOTT . 305 3 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14163.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 192 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 30 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 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 . 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 . 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 0 157 0, 0.0 4,-0.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 127.5 1.3 54.9 50.7 2 1GA F B 4 -a 5 0A 169 2,-0.2 4,-0.2 5,-0.0 5,-0.1 -0.740 360.0 -46.5 -76.9 -39.6 4.1 55.4 50.2 3 1FA G T 4 S- 0 0 32 2,-2.2 2,-1.7 -2,-0.2 4,-0.3 0.093 115.4 -35.0 -99.7-119.1 4.5 51.7 50.1 4 1EA S T 4 S- 0 0 55 2,-1.5 2,-0.9 66,-0.3 68,-0.4 -0.519 120.7 -55.1 -87.8 71.2 2.7 50.0 52.9 5 1DA G B < S+a 2 0A 42 -2,-1.7 -2,-2.2 -4,-0.6 66,-0.0 -0.857 131.0 88.8 84.7-104.0 3.7 53.0 54.8 6 1CA E + 0 0 31 -2,-0.9 -2,-1.5 -4,-0.2 66,-0.0 -0.295 37.8 170.4 -46.4 135.5 7.3 52.4 53.9 7 1BA A S S+ 0 0 38 -4,-0.3 -1,-0.2 -5,-0.1 149,-0.0 -0.564 74.8 78.9 91.6 -48.2 8.7 53.6 51.3 8 1AA D > + 0 0 65 147,-0.1 3,-1.3 2,-0.0 148,-0.1 0.349 67.7 139.0 -97.6 6.1 11.9 52.4 52.8 9 1 A a T 3 + 0 0 16 1,-0.2 146,-0.2 146,-0.1 147,-0.1 -0.012 59.7 14.8 -58.3 151.3 11.3 48.9 51.8 10 2 A G T 3 S+ 0 0 0 144,-3.0 246,-1.4 1,-0.2 2,-0.7 0.557 90.3 113.7 69.4 5.6 13.9 46.6 50.4 11 3 A L < - 0 0 28 -3,-1.3 -1,-0.2 143,-0.3 244,-0.1 -0.902 61.6-140.3-110.8 109.1 16.9 48.7 51.4 12 4 A R > > - 0 0 0 -2,-0.7 5,-2.0 1,-0.1 3,-1.6 -0.491 5.3-138.7 -75.9 129.3 18.9 46.9 54.1 13 5 A P T 3 5S+ 0 0 18 0, 0.0 5,-0.2 0, 0.0 -1,-0.1 0.909 104.2 40.8 -47.9 -47.2 20.4 48.8 57.1 14 6 A L T 3 5S+ 0 0 39 136,-0.5 34,-0.1 33,-0.3 -2,-0.1 0.503 130.3 20.5 -85.8 0.1 23.7 46.9 56.9 15 7 A F T X >S+ 0 0 14 -3,-1.6 5,-2.0 32,-0.1 3,-1.5 0.404 125.1 26.8-128.1 -87.7 24.1 46.8 53.2 16 8 A E G > 5S+ 0 0 33 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.878 117.8 58.3 -49.4 -42.5 22.3 49.2 50.8 17 9 A K G 3 > S+ 0 0 32 2,-0.1 4,-1.0 3,-0.0 3,-0.9 0.350 85.5 101.3-132.7 2.1 26.7 36.9 46.4 25 14CA E H 3> S+ 0 0 8 -3,-0.4 4,-2.2 1,-0.2 3,-0.2 0.863 75.3 67.5 -65.9 -22.6 24.4 39.6 45.2 26 14DA R H 3> S+ 0 0 156 -4,-0.4 4,-3.1 1,-0.2 -1,-0.2 0.895 92.6 60.7 -58.9 -33.7 26.5 40.2 42.2 27 14EA E H <> S+ 0 0 51 -3,-0.9 4,-1.0 2,-0.2 145,-0.2 0.925 105.8 47.9 -55.8 -42.5 25.5 36.7 40.9 28 14FA L H >X S+ 0 0 0 -4,-1.0 3,-1.1 -3,-0.2 4,-0.6 0.988 112.7 47.5 -58.8 -54.5 21.9 37.9 40.9 29 14GA L H >< S+ 0 0 25 -4,-2.2 3,-1.1 1,-0.3 5,-0.2 0.886 108.6 53.0 -67.2 -31.3 22.7 41.2 39.1 30 14HA E H 3< S+ 0 0 98 -4,-3.1 4,-0.4 1,-0.2 -1,-0.3 0.729 99.3 62.2 -83.8 -5.0 24.8 39.6 36.4 31 14IA S H << S+ 0 0 23 -3,-1.1 2,-2.2 -4,-1.0 -1,-0.2 0.635 78.7 92.0 -76.2 -12.2 22.1 37.2 35.5 32 14JA Y S << S- 0 0 10 -3,-1.1 -1,-0.1 -4,-0.6 139,-0.1 -0.413 133.1 -68.8 -84.4 67.0 19.9 40.1 34.5 33 14KA I S S- 0 0 134 -2,-2.2 2,-2.9 1,-0.2 -1,-0.2 0.677 71.4 -96.7 51.9 22.7 21.1 40.0 30.9 34 14LA D - 0 0 101 -4,-0.4 -2,-0.2 -5,-0.2 -1,-0.2 -0.348 62.9-166.6 51.8 -53.5 24.1 41.2 32.8 35 14MA G 0 0 47 -2,-2.9 -1,-0.2 1,-0.2 -2,-0.1 0.280 360.0 360.0 80.6 -4.4 22.7 44.5 31.5 36 15 A R 0 0 230 -3,-0.1 -1,-0.2 -6,-0.1 -2,-0.1 0.604 360.0 360.0-129.0 360.0 25.5 47.0 32.1 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,-0.3 0.000 360.0 360.0 360.0 132.2 18.1 24.9 52.0 39 17 B V B +B 236 0B 14 197,-3.2 197,-2.0 1,-0.2 143,-0.1 -0.879 360.0 2.1-103.8 133.3 20.1 22.3 50.1 40 18 B E S S+ 0 0 126 -2,-0.4 -1,-0.2 141,-0.4 194,-0.1 0.711 102.1 123.8 61.5 25.9 23.5 23.4 48.7 41 19 B G - 0 0 28 -3,-0.3 2,-0.3 195,-0.1 159,-0.2 -0.234 51.7-127.1 -94.1-166.0 23.3 26.8 50.1 42 20 B S E -C 199 0C 42 157,-2.4 157,-2.9 -3,-0.1 2,-0.2 -0.880 33.5 -75.2-135.2 173.2 25.5 28.7 52.4 43 21 B D E -C 198 0C 90 -2,-0.3 155,-0.2 155,-0.2 2,-0.2 -0.418 49.1-119.4 -69.7 138.7 25.3 30.6 55.6 44 22 B A - 0 0 7 153,-3.5 2,-0.1 -2,-0.2 -1,-0.1 -0.491 20.6-119.2 -72.6 145.8 23.8 34.0 55.5 45 23 B E > - 0 0 63 -2,-0.2 3,-1.6 1,-0.1 4,-0.3 -0.447 47.1 -84.8 -64.8 155.5 25.6 37.2 56.5 46 24 B I T 3 S+ 0 0 97 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.414 112.8 6.8 -72.4 136.3 24.2 39.0 59.3 47 25 B G T 3 S+ 0 0 12 -2,-0.2 -33,-0.3 55,-0.1 -1,-0.3 0.537 90.6 125.8 69.6 5.8 21.4 41.4 58.3 48 26 B M S < S+ 0 0 3 -3,-1.6 -2,-0.1 1,-0.3 -36,-0.1 0.762 84.4 21.1 -65.4 -25.1 21.5 40.1 54.7 49 27 B S S > S+ 0 0 14 -4,-0.3 3,-2.1 102,-0.1 -1,-0.3 -0.522 70.4 168.7-141.6 70.2 17.8 39.3 54.8 50 28 B P T 3 S+ 0 0 3 0, 0.0 103,-2.0 0, 0.0 51,-0.1 0.566 73.3 62.3 -75.7 3.1 16.2 41.4 57.5 51 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.470 74.5 117.5 -98.3 -3.8 12.6 40.6 56.3 52 30 B Q E < -K 68 0D 4 -3,-2.1 49,-0.9 16,-0.2 50,-0.4 -0.480 46.1-168.0 -69.6 131.3 12.9 36.9 57.0 53 31 B V E -KL 67 100D 0 14,-2.2 14,-1.1 -2,-0.2 2,-0.6 -0.892 15.6-137.4-117.8 147.9 10.6 35.7 59.7 54 32 B M E -KL 66 99D 0 45,-2.7 45,-2.7 -2,-0.3 2,-0.7 -0.907 11.7-144.6-103.2 126.8 10.4 32.4 61.6 55 33 B L E -KL 65 98D 0 10,-2.9 9,-3.2 -2,-0.6 10,-0.9 -0.798 27.0-168.7 -86.7 120.5 7.0 30.8 62.1 56 34 B F E -KL 63 97D 2 41,-3.1 41,-3.1 -2,-0.7 2,-0.4 -0.898 18.6-140.1-126.5 121.3 7.2 29.3 65.5 57 35 B R E > -KL 62 96D 77 5,-3.0 5,-1.5 -2,-0.6 39,-0.2 -0.602 9.2-149.0 -76.9 133.0 4.8 26.9 67.2 58 36 B K T 5S+ 0 0 44 37,-2.0 3,-0.3 -2,-0.4 -1,-0.1 0.888 77.7 52.5 -67.2 -41.6 4.2 27.5 70.9 59 37 B S T 5S+ 0 0 96 1,-0.5 -1,-0.2 36,-0.4 2,-0.2 -0.811 121.8 16.3-153.3 113.8 3.7 23.9 72.0 60 37AB P T 5S- 0 0 72 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.527 105.2-118.8 -68.2 154.4 5.6 22.0 71.3 61 38 B Q T 5 + 0 0 81 -3,-0.3 2,-0.4 -2,-0.2 238,-0.3 -0.478 56.1 153.2 -57.1 109.1 8.1 24.6 70.5 62 39 B E E < -K 57 0D 75 -5,-1.5 -5,-3.0 -2,-0.6 2,-0.5 -0.994 53.7-114.1-140.9 149.2 8.8 24.1 66.9 63 40 B L E +K 56 0D 32 -2,-0.4 -7,-0.2 -7,-0.2 3,-0.1 -0.683 36.5 173.4 -66.0 122.3 9.9 25.7 63.7 64 41 B L E - 0 0 24 -9,-3.2 2,-0.3 -2,-0.5 176,-0.2 0.846 52.2 -42.3 -88.0 -51.2 6.9 25.5 61.4 65 42 B b E -K 55 0D 4 -10,-0.9 -10,-2.9 176,-0.1 -1,-0.3 -0.979 55.4 -89.1-167.7 165.4 7.9 27.5 58.3 66 43 B G E +K 54 0D 2 176,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.300 42.0 167.2 -79.3 174.6 9.5 30.7 56.9 67 44 B A E -K 53 0D 0 -14,-1.1 -14,-2.2 10,-0.1 2,-0.3 -0.964 22.6-118.2-167.9-177.8 7.7 33.9 56.3 68 45 B S E -KM 52 76D 0 8,-2.2 8,-3.0 -2,-0.3 2,-0.6 -0.997 11.5-126.8-146.7 151.4 8.4 37.5 55.5 69 46 B L E + M 0 75D 0 -18,-2.2 86,-2.4 -2,-0.3 6,-0.2 -0.792 27.7 167.5 -94.5 119.5 7.9 41.0 56.9 70 47 B I - 0 0 9 4,-2.5 -66,-0.3 -2,-0.6 2,-0.3 0.583 69.3 -8.8-114.1 -14.4 6.2 43.4 54.4 71 48 B S S S- 0 0 2 3,-1.2 -1,-0.2 -68,-0.1 3,-0.2 -0.938 89.0 -77.1-155.7-166.2 5.4 46.2 56.8 72 49 B D S S+ 0 0 46 -68,-0.4 74,-3.2 -2,-0.3 72,-0.1 0.727 129.7 23.7 -68.2 -14.6 5.5 47.0 60.5 73 50 B R S S+ 0 0 56 72,-0.2 69,-2.7 1,-0.1 2,-0.5 0.432 107.9 81.4-125.4 -6.8 2.4 45.0 61.1 74 51 B W E - N 0 141D 13 -3,-0.2 -4,-2.5 67,-0.2 -3,-1.2 -0.915 47.2-169.6-120.8 131.6 2.1 42.5 58.3 75 52 B V E -MN 69 140D 0 65,-2.9 65,-2.8 -2,-0.5 2,-0.5 -0.921 10.3-151.1-114.1 134.1 3.6 39.1 57.6 76 53 B L E +MN 68 139D 0 -8,-3.0 -8,-2.2 -2,-0.5 2,-0.2 -0.842 29.8 143.1-103.4 134.3 3.4 37.2 54.4 77 54 B T E - N 0 138D 0 61,-2.7 61,-2.0 -2,-0.5 2,-0.4 -0.876 50.6 -75.2-147.0-175.7 3.6 33.4 54.2 78 55 B A > - 0 0 0 -12,-0.4 3,-1.9 -2,-0.2 4,-0.4 -0.764 32.4-134.8 -89.4 133.2 2.2 30.2 52.4 79 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.5 1,-0.3 3,-1.7 0.833 102.0 67.3 -54.5 -32.7 -1.3 29.2 53.3 80 57 B H G 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 9,-0.0 0.701 87.1 68.3 -66.5 -16.2 -0.2 25.6 53.6 81 58 B b G <4 S+ 0 0 1 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.688 116.6 23.3 -65.5 -24.0 1.8 26.5 56.7 82 59 B L T <4 S+ 0 0 0 -3,-1.7 9,-3.1 -4,-0.4 2,-0.5 0.755 126.8 39.4-109.8 -40.4 -1.4 27.1 58.6 83 60 B L E < +Q 90 0E 30 -4,-2.5 -1,-0.2 7,-0.2 7,-0.2 -0.926 55.7 139.8-131.8 105.5 -4.1 25.1 56.8 84 60AB Y E > > -Q 89 0E 49 5,-3.5 5,-2.1 -2,-0.5 3,-1.5 -0.563 22.7-172.3-147.2 84.8 -3.7 21.7 55.4 85 60BB P G > 5S+ 0 0 46 0, 0.0 3,-3.0 0, 0.0 -1,-0.1 0.849 80.5 64.0 -44.8 -50.1 -6.5 19.2 55.8 86 60CB P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.879 115.1 34.5 -42.9 -37.2 -4.9 16.1 54.5 87 60DB W G < 5S- 0 0 182 -3,-1.5 3,-0.1 2,-0.1 -3,-0.0 0.073 116.5-113.4-104.8 22.9 -2.4 16.3 57.4 88 60EB D T < 5 + 0 0 153 -3,-3.0 2,-0.7 1,-0.2 -5,-0.0 0.780 62.8 155.5 42.5 38.0 -4.9 17.7 59.8 89 60FB K E < +Q 84 0E 52 -5,-2.1 -5,-3.5 1,-0.1 -1,-0.2 -0.808 5.4 145.0 -95.7 121.3 -3.1 21.0 60.0 90 60GB N E -Q 83 0E 108 -2,-0.7 2,-0.3 -7,-0.2 -7,-0.2 -0.507 24.0-170.9-151.2 79.8 -5.2 24.0 60.9 91 60HB F - 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