==== 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 21-JUN-99 1QJ1 . 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) . 14155.0 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 . 81 26.6 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 . 3 1.0 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 . 29 9.5 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 . 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 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 . 5 3 1 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 0 153 0, 0.0 2,-0.2 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 108.3 2.2 56.2 52.9 2 1GA F - 0 0 171 4,-0.1 5,-0.3 2,-0.1 3,-0.2 -0.179 360.0 -52.1 -66.6 -81.6 4.2 55.0 51.2 3 1FA G S S- 0 0 45 3,-1.6 2,-1.5 1,-0.3 4,-0.1 0.483 124.1 -17.9 -67.9-123.6 2.5 51.6 51.0 4 1EA S S S- 0 0 42 66,-0.2 2,-2.5 2,-0.2 68,-0.3 -0.688 130.7 -49.1 -72.5 96.3 1.9 50.6 54.5 5 1DA G S S+ 0 0 51 -2,-1.5 2,-0.2 -3,-0.2 -1,-0.1 -0.319 114.2 102.3 78.0 -67.5 4.3 53.1 56.1 6 1CA E + 0 0 22 -2,-2.5 -3,-1.6 1,-0.2 -2,-0.2 -0.681 18.0 146.8 -98.8 155.2 7.3 52.3 53.9 7 1BA A S S+ 0 0 48 -5,-0.3 -1,-0.2 -2,-0.2 -5,-0.1 -0.532 80.5 72.8 100.6 -55.1 8.7 53.7 51.4 8 1AA D > + 0 0 63 147,-0.1 3,-1.5 2,-0.0 148,-0.1 0.338 69.7 138.8-102.5 3.2 11.9 52.4 52.7 9 1 A a T 3 + 0 0 19 1,-0.2 146,-0.2 146,-0.1 147,-0.1 0.014 61.5 17.4 -49.3 147.3 11.2 48.9 51.8 10 2 A G T 3 S+ 0 0 0 144,-2.9 246,-1.6 1,-0.2 2,-0.6 0.479 91.1 113.0 74.4 -1.7 13.8 46.6 50.3 11 3 A L < - 0 0 34 -3,-1.5 -1,-0.2 143,-0.2 244,-0.1 -0.901 61.3-141.3-105.1 112.1 16.8 48.7 51.4 12 4 A R > > - 0 0 0 -2,-0.6 5,-2.0 1,-0.1 3,-1.6 -0.599 5.4-140.3 -80.6 129.3 18.8 46.9 54.1 13 5 A P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.885 102.6 42.4 -51.1 -42.9 20.3 48.8 57.0 14 6 A L T 3 5S+ 0 0 40 136,-0.5 34,-0.1 33,-0.3 -2,-0.1 0.518 129.6 19.1 -86.7 -2.7 23.5 46.9 56.9 15 7 A F T X >S+ 0 0 16 -3,-1.6 5,-2.6 32,-0.1 3,-1.5 0.450 126.2 27.6-127.5 -87.0 24.0 46.8 53.2 16 8 A E G > 5S+ 0 0 34 1,-0.3 3,-1.7 3,-0.2 -5,-0.1 0.887 119.2 55.3 -50.3 -46.4 22.3 49.1 50.8 17 9 A K G 3 - 0 0 5 -2,-0.4 3,-0.7 1,-0.1 4,-0.4 -0.311 35.2 -99.3 -75.9 169.3 26.5 41.1 50.3 23 14AA K T 3 S+ 0 0 144 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.658 113.1 23.3 -72.3 -11.7 28.7 38.3 49.2 24 14BA T T >> S+ 0 0 33 2,-0.1 4,-0.9 1,-0.0 3,-0.5 0.349 86.0 102.4-128.4 11.6 26.6 36.8 46.5 25 14CA E H <> S+ 0 0 6 -3,-0.7 4,-2.0 1,-0.2 3,-0.3 0.856 75.3 66.5 -70.6 -20.9 24.3 39.5 45.3 26 14DA R H 3> S+ 0 0 152 -4,-0.4 4,-3.3 1,-0.2 5,-0.3 0.920 92.0 62.8 -57.0 -40.8 26.5 40.1 42.2 27 14EA E H <> S+ 0 0 59 -3,-0.5 4,-0.9 1,-0.2 -1,-0.2 0.925 105.1 47.3 -49.1 -43.3 25.4 36.6 41.0 28 14FA L H >< S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.3 4,-0.5 0.987 113.3 45.1 -62.3 -53.9 21.9 37.9 40.9 29 14GA L H >< S+ 0 0 39 -4,-2.0 3,-1.4 1,-0.3 -2,-0.2 0.895 108.1 58.8 -66.5 -30.6 22.6 41.1 39.0 30 14HA E H 3X S+ 0 0 98 -4,-3.3 4,-1.1 1,-0.3 -1,-0.3 0.786 101.0 56.8 -66.0 -24.3 24.8 39.3 36.6 31 14IA S T << S+ 0 0 21 -3,-1.1 2,-1.7 -4,-0.9 -1,-0.3 0.603 81.3 86.9 -80.9 -8.7 22.0 37.1 35.6 32 14JA Y T <4 S- 0 0 10 -3,-1.4 -1,-0.2 -4,-0.5 139,-0.1 -0.440 136.9 -66.6 -90.4 64.2 19.8 40.1 34.6 33 14KA I T 4 S- 0 0 135 -2,-1.7 2,-2.9 1,-0.2 -1,-0.2 0.828 78.3 -95.5 47.3 39.6 21.2 40.0 31.1 34 14LA D < - 0 0 99 -4,-1.1 -2,-0.3 1,-0.2 -1,-0.2 -0.278 52.0-120.2 36.2 -52.1 24.2 41.1 33.3 35 14MA G 0 0 42 -2,-2.9 -1,-0.2 -5,-0.1 -5,-0.1 -0.282 360.0 360.0 140.4 -50.9 23.4 44.7 32.5 36 15 A R 0 0 270 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.225 360.0 360.0-155.2 360.0 26.3 46.4 30.8 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 0.000 360.0 360.0 360.0 129.3 17.7 24.7 52.3 39 17 B V B -A 236 0A 13 197,-2.7 197,-2.2 1,-0.2 143,-0.1 -0.811 360.0 -1.9 -97.5 130.5 19.8 22.2 50.4 40 18 B E S S+ 0 0 128 141,-0.4 -1,-0.2 -2,-0.4 194,-0.1 0.697 101.6 115.6 63.5 26.4 23.2 23.3 49.0 41 19 B G - 0 0 29 -3,-0.4 2,-0.3 195,-0.1 159,-0.2 -0.175 55.3-117.9-102.3-154.5 23.1 26.8 50.2 42 20 B S E -B 199 0B 54 157,-2.5 157,-2.8 -3,-0.1 2,-0.2 -0.902 32.0 -73.6-143.4 172.3 25.2 28.7 52.6 43 21 B D E -B 198 0B 98 -2,-0.3 155,-0.2 155,-0.2 154,-0.1 -0.451 51.9-123.1 -65.8 131.6 25.1 30.6 55.9 44 22 B A - 0 0 7 153,-3.1 2,-0.1 -2,-0.2 -1,-0.1 -0.389 21.2-113.1 -67.8 150.0 23.6 33.9 55.5 45 23 B E > - 0 0 58 1,-0.1 3,-1.7 -2,-0.1 4,-0.3 -0.434 47.4 -86.1 -66.3 156.1 25.4 37.1 56.5 46 24 B I T 3 S+ 0 0 100 1,-0.2 -1,-0.1 2,-0.1 57,-0.1 -0.465 114.9 6.7 -68.7 134.3 24.1 39.0 59.5 47 25 B G T 3 S+ 0 0 12 -2,-0.2 -33,-0.3 55,-0.1 -1,-0.2 0.549 90.7 125.2 70.7 7.6 21.3 41.4 58.3 48 26 B M S < S+ 0 0 4 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.742 84.8 23.3 -64.5 -24.5 21.3 40.0 54.8 49 27 B S > + 0 0 14 -4,-0.3 3,-2.4 1,-0.1 -1,-0.2 -0.464 69.0 166.5-144.1 65.3 17.6 39.2 54.9 50 28 B P T 3 S+ 0 0 4 0, 0.0 103,-1.8 0, 0.0 51,-0.1 0.596 73.8 61.0 -76.0 0.1 16.0 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 0.443 75.6 119.0 -94.3 -3.8 12.5 40.6 56.4 52 30 B Q E < -J 68 0C 5 -3,-2.4 49,-0.8 16,-0.2 2,-0.4 -0.435 46.0-166.6 -70.6 133.3 12.8 37.0 57.1 53 31 B V E -JK 67 100C 0 14,-2.7 14,-1.2 -2,-0.2 2,-0.5 -0.930 14.1-140.8-119.7 144.5 10.3 35.8 59.6 54 32 B M E -JK 66 99C 0 45,-2.5 45,-3.3 -2,-0.4 2,-0.6 -0.916 10.1-148.0-104.6 129.3 10.2 32.5 61.6 55 33 B L E -JK 65 98C 0 10,-2.7 9,-2.8 -2,-0.5 10,-0.9 -0.841 27.2-178.0 -93.2 120.8 6.8 30.9 62.2 56 34 B F E -JK 63 97C 0 41,-3.0 41,-3.3 -2,-0.6 2,-0.3 -0.944 21.2-136.3-130.2 124.2 7.0 29.2 65.5 57 35 B R E > -JK 62 96C 69 5,-3.5 5,-1.4 -2,-0.5 39,-0.2 -0.620 8.1-143.2 -86.8 150.4 4.6 27.2 67.4 58 36 B K T 5S+ 0 0 37 37,-1.7 3,-0.4 -2,-0.3 -1,-0.1 0.922 79.8 52.7 -66.9 -48.6 4.0 27.5 71.1 59 37 B S T 5S+ 0 0 104 1,-0.5 -1,-0.2 36,-0.4 2,-0.1 -0.876 121.9 16.3-150.1 116.8 3.4 24.0 72.1 60 37AB P T 5S- 0 0 76 0, 0.0 -1,-0.5 0, 0.0 2,-0.4 0.469 105.8-122.7 -70.5 143.3 5.4 22.0 71.3 61 38 B Q T 5 + 0 0 65 -3,-0.4 238,-0.3 -2,-0.1 2,-0.3 -0.345 56.0 141.9 -55.9 109.8 7.8 24.8 70.6 62 39 B E E < -J 57 0C 71 -5,-1.4 -5,-3.5 -2,-0.4 2,-0.5 -0.998 57.4-102.2-152.5 155.0 8.8 24.3 67.0 63 40 B L E +J 56 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.647 35.6 172.7 -71.0 120.0 9.6 25.8 63.7 64 41 B L E - 0 0 22 -9,-2.8 2,-0.3 -2,-0.5 176,-0.2 0.851 55.6 -40.6 -86.5 -48.0 6.6 25.5 61.4 65 42 B b E -J 55 0C 2 -10,-0.9 -10,-2.7 176,-0.1 -1,-0.3 -0.971 56.8 -90.1-169.7 166.7 7.6 27.6 58.3 66 43 B G E +J 54 0C 2 176,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.375 39.8 171.4 -85.8 176.1 9.3 30.7 57.0 67 44 B A E -J 53 0C 0 -14,-1.2 -14,-2.7 -2,-0.1 2,-0.3 -0.961 21.6-117.7-167.4 178.2 7.6 34.0 56.3 68 45 B S E -JL 52 76C 0 8,-2.3 8,-2.6 -2,-0.3 2,-0.7 -0.981 13.2-126.3-138.8 149.7 8.3 37.6 55.4 69 46 B L E + L 0 75C 0 -18,-2.1 86,-2.6 -2,-0.3 6,-0.2 -0.788 28.7 167.8 -92.9 116.4 7.8 41.0 56.8 70 47 B I E - 0 0 11 4,-2.1 2,-0.3 -2,-0.7 -66,-0.2 0.647 68.4 -11.9-107.6 -15.8 6.0 43.3 54.4 71 48 B S E > S- L 0 74C 2 3,-1.2 3,-0.6 -66,-0.1 -1,-0.2 -0.930 90.9 -71.8-155.1-167.0 5.3 46.3 56.8 72 49 B D T 3 S+ 0 0 41 -68,-0.3 74,-2.5 -2,-0.3 72,-0.1 0.720 130.1 19.7 -67.3 -15.5 5.4 47.1 60.5 73 50 B R T 3 S+ 0 0 35 72,-0.2 69,-2.7 -69,-0.1 2,-0.5 0.371 107.3 85.3-133.4 16.1 2.4 44.9 61.2 74 51 B W E < -LM 71 141C 6 -3,-0.6 -4,-2.1 67,-0.2 -3,-1.2 -0.963 46.8-169.1-127.0 134.2 2.0 42.5 58.3 75 52 B V E -LM 69 140C 0 65,-2.5 65,-2.6 -2,-0.5 2,-0.4 -0.951 9.4-149.9-118.5 135.9 3.5 39.2 57.6 76 53 B L E +LM 68 139C 0 -8,-2.6 -8,-2.3 -2,-0.4 2,-0.3 -0.848 29.9 142.4-104.2 134.6 3.3 37.2 54.4 77 54 B T E - M 0 138C 0 61,-2.7 61,-2.2 -2,-0.4 2,-0.4 -0.881 51.2 -75.7-149.5-177.7 3.4 33.4 54.2 78 55 B A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.741 32.9-134.1 -87.6 135.0 2.0 30.3 52.4 79 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.4 1,-0.2 3,-1.6 0.842 102.1 66.8 -56.4 -30.6 -1.5 29.3 53.3 80 57 B H G 34 S+ 0 0 23 1,-0.3 -1,-0.2 2,-0.2 183,-0.0 0.719 86.8 68.4 -69.8 -17.8 -0.4 25.6 53.6 81 58 B b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.719 116.2 25.2 -61.3 -25.1 1.7 26.5 56.7 82 59 B L T <4 S+ 0 0 1 -3,-1.6 9,-3.1 -4,-0.4 2,-0.5 0.809 126.5 35.8-105.7 -39.6 -1.6 27.1 58.5 83 60 B L E < +P 90 0D 34 -4,-2.4 -1,-0.3 7,-0.2 7,-0.2 -0.935 54.1 140.2-136.3 107.9 -4.3 25.1 56.8 84 60AB Y E > > -P 89 0D 47 5,-2.9 3,-2.1 -2,-0.5 5,-1.8 -0.517 20.8-174.5-150.1 81.1 -3.9 21.8 55.4 85 60BB P G > 5S+ 0 0 48 0, 0.0 3,-2.7 0, 0.0 -1,-0.1 0.827 79.1 67.2 -49.9 -41.7 -6.8 19.4 56.0 86 60CB P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.851 114.0 34.9 -46.9 -31.0 -5.2 16.2 54.5 87 60DB W G < 5S- 0 0 175 -3,-2.1 3,-0.1 2,-0.1 -3,-0.0 0.029 117.1-110.2-109.1 21.8 -2.8 16.4 57.4 88 60EB D T < 5 + 0 0 153 -3,-2.7 2,-0.6 1,-0.2 -5,-0.0 0.777 65.3 153.5 47.2 32.9 -5.1 17.7 60.0 89 60FB K E < +P 84 0D 52 -5,-1.8 -5,-2.9 1,-0.0 -1,-0.2 -0.792 4.9 146.0 -94.0 123.7 -3.4 21.0 60.0 90 60GB N E -P 83 0D 111 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.497 22.7-171.9-154.3 79.0 -5.4 24.0 61.0 91 60HB F - 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