==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-MAR-07 2UUJ . COMPND 2 MOLECULE: HUMAN ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.U.AHMED,M.P.BLAKELEY,M.CIANCI,D.W.J.CRUICKSHANK,J.A.HUBBAR . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13262.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 58.6 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 . 75 25.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 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 . 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 . 17 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 0 1 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 2 2 3 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 1BA A 0 0 125 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -52.8 9.1 53.8 50.9 2 1AA D > + 0 0 84 145,-0.0 3,-1.5 2,-0.0 146,-0.1 0.213 360.0 141.8-105.1 19.7 12.3 52.2 52.0 3 1 A a T 3 + 0 0 35 1,-0.2 144,-0.2 144,-0.1 145,-0.1 -0.255 66.2 18.3 -56.8 148.7 11.1 48.6 51.4 4 2 A G T 3 S+ 0 0 0 142,-3.2 238,-2.2 1,-0.2 2,-0.6 0.543 93.0 114.5 74.2 5.6 13.6 46.3 50.0 5 3 A L < - 0 0 26 -3,-1.5 -1,-0.2 141,-0.3 236,-0.1 -0.951 60.7-141.9-113.4 109.1 16.6 48.3 51.0 6 4 A R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.564 5.7-140.7 -80.3 131.0 18.7 46.5 53.6 7 5 A P T 3 5S+ 0 0 8 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.815 102.9 43.2 -54.3 -36.3 20.2 48.5 56.4 8 6 A L T 3 5S+ 0 0 31 134,-0.4 32,-0.1 31,-0.4 -2,-0.1 0.455 130.4 19.7 -90.5 -0.6 23.4 46.4 56.4 9 7 A F T X >S+ 0 0 14 -3,-1.5 5,-2.5 30,-0.1 3,-1.3 0.488 128.3 25.4-128.5 -86.4 23.7 46.4 52.7 10 8 A E G > 5S+ 0 0 19 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.864 119.8 55.9 -56.9 -38.9 22.0 48.8 50.4 11 9 A K G 3 > S+ 0 0 40 2,-0.1 4,-1.0 1,-0.1 3,-0.8 0.362 85.5 100.2-130.9 11.3 26.2 36.4 46.0 19 14CA E H 3> S+ 0 0 9 -3,-0.4 4,-2.3 1,-0.3 3,-0.4 0.853 79.9 65.4 -66.5 -28.2 23.9 39.3 44.8 20 14DA R H 3> S+ 0 0 143 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.874 94.8 58.5 -56.0 -38.0 26.3 39.8 41.9 21 14EA E H <> S+ 0 0 40 -3,-0.8 4,-0.9 1,-0.2 -1,-0.2 0.910 107.0 47.5 -59.4 -39.4 25.3 36.3 40.7 22 14FA L H >X S+ 0 0 0 -4,-1.0 3,-1.2 -3,-0.4 4,-0.7 0.963 110.9 50.4 -64.6 -49.8 21.7 37.5 40.5 23 14GA L H >< S+ 0 0 84 -4,-2.3 3,-1.5 1,-0.3 -2,-0.2 0.902 106.2 55.8 -55.7 -40.5 22.7 40.7 38.7 24 14HA E H 3< S+ 0 0 134 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.750 104.3 54.2 -66.4 -23.3 24.6 38.7 36.2 25 14IA S H << S+ 0 0 15 -3,-1.2 2,-1.5 -4,-0.9 -1,-0.3 0.617 86.9 86.8 -81.7 -11.8 21.5 36.7 35.4 26 14JA Y << + 0 0 15 -3,-1.5 -1,-0.1 -4,-0.7 136,-0.0 -0.626 49.9 163.7 -92.6 83.9 19.4 39.8 34.7 27 14KA I 0 0 128 -2,-1.5 -1,-0.2 1,-0.2 -4,-0.0 0.701 360.0 360.0 -85.8 -14.9 20.3 40.2 31.1 28 14LA D 0 0 139 129,-0.2 -1,-0.2 -3,-0.1 0, 0.0 -0.432 360.0 360.0 107.8 360.0 17.4 42.6 30.1 29 !* 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 30 16 B I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 123.6 17.6 24.6 51.9 31 17 B V B -A 222 0A 10 191,-2.6 191,-1.6 1,-0.2 143,-0.1 -0.832 360.0 -2.0 -94.8 131.9 19.6 21.9 50.2 32 18 B E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.5 188,-0.2 0.784 101.8 119.0 59.7 34.5 23.0 22.7 48.8 33 19 B G - 0 0 28 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.085 56.0-119.0-100.0-152.3 22.9 26.4 49.8 34 20 B S E -B 185 0B 61 151,-2.1 151,-2.5 -2,-0.1 2,-0.2 -0.931 35.0 -73.6-146.4 165.8 25.2 28.3 52.1 35 21 B D E -B 184 0B 101 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.490 50.7-120.3 -63.6 135.4 25.0 30.2 55.4 36 22 B A - 0 0 7 147,-3.3 2,-0.2 -2,-0.2 -1,-0.1 -0.329 23.7-116.0 -64.9 152.5 23.4 33.7 55.1 37 23 B E > - 0 0 50 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.596 46.2 -82.3 -78.8 154.7 25.3 36.8 56.1 38 24 B I T 3 S+ 0 0 103 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.391 116.2 5.1 -58.2 130.9 24.0 38.8 59.0 39 25 B G T 3 S+ 0 0 11 104,-0.1 -31,-0.4 55,-0.1 -1,-0.3 0.573 91.1 125.6 69.8 13.7 21.2 41.1 57.9 40 26 B M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.768 84.1 23.5 -71.5 -29.7 21.1 39.6 54.4 41 27 B S > + 0 0 11 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.554 69.9 165.5-134.7 68.1 17.4 38.8 54.5 42 28 B P T 3 S+ 0 0 1 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.560 75.2 60.4 -72.6 -5.3 16.0 41.1 57.1 43 29 B W T 3 S+ 0 0 3 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.425 77.5 121.8 -91.7 -4.6 12.5 40.4 55.9 44 30 B Q E < -J 60 0C 3 -3,-2.3 49,-0.9 16,-0.2 2,-0.4 -0.437 43.2-168.6 -65.4 134.6 12.9 36.7 56.7 45 31 B V E -JK 59 92C 0 14,-2.5 14,-1.3 -2,-0.2 2,-0.5 -0.958 13.9-147.5-126.6 139.2 10.3 35.4 59.2 46 32 B M E -JK 58 91C 0 45,-2.8 45,-2.5 -2,-0.4 2,-0.6 -0.943 10.5-146.7-100.9 123.8 10.2 32.1 61.0 47 33 B L E -JK 57 90C 2 10,-2.8 9,-3.3 -2,-0.5 10,-1.5 -0.845 24.0-165.8 -87.4 123.9 6.8 30.7 61.7 48 34 B F E -JK 55 89C 0 41,-2.7 41,-2.3 -2,-0.6 2,-0.3 -0.935 19.2-131.1-123.4 127.6 7.2 28.9 65.0 49 35 B R E > -JK 54 88C 73 5,-3.5 5,-1.0 -2,-0.4 39,-0.2 -0.656 15.1-144.1 -81.9 136.3 4.8 26.5 66.5 50 36 B K T 5S+ 0 0 44 37,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.903 79.7 44.1 -68.7 -43.4 4.0 27.4 70.2 51 37 B S T 5S+ 0 0 98 36,-0.6 -1,-0.3 1,-0.4 2,-0.3 -0.726 116.9 23.8-155.2 135.5 3.8 24.0 71.3 52 37AB P T 5S- 0 0 86 0, 0.0 2,-0.4 0, 0.0 -1,-0.4 0.462 102.6-120.2 -69.4 149.0 5.5 21.7 70.7 53 38 B Q T 5 + 0 0 61 -3,-0.3 2,-0.3 -2,-0.3 232,-0.3 -0.435 59.4 135.4 -62.9 113.4 8.3 24.3 69.9 54 39 B E E < -J 49 0C 76 -5,-1.0 -5,-3.5 -2,-0.4 2,-0.3 -0.990 61.2 -98.7-159.1 151.7 9.2 23.6 66.3 55 40 B L E +J 48 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.579 38.6 174.2 -64.5 126.5 9.9 25.4 63.1 56 41 B L E - 0 0 27 -9,-3.3 2,-0.3 1,-0.4 170,-0.2 0.762 52.9 -39.5 -98.6 -42.4 6.8 25.3 61.0 57 42 B b E -J 47 0C 1 -10,-1.5 -10,-2.8 170,-0.1 -1,-0.4 -0.980 54.0 -95.6-168.8 168.1 7.5 27.3 58.0 58 43 B G E +J 46 0C 2 170,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.530 37.9 168.0 -94.3 172.8 9.1 30.4 56.5 59 44 B A E -J 45 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.918 23.1-121.2-167.7 177.7 7.5 33.7 55.8 60 45 B S E -JL 44 68C 0 8,-2.2 8,-2.8 -2,-0.3 2,-0.6 -0.986 15.0-122.0-142.2 150.4 8.3 37.3 55.0 61 46 B L E + L 0 67C 0 -18,-2.2 86,-2.4 -2,-0.3 6,-0.2 -0.808 29.8 167.3 -89.3 118.8 7.8 40.7 56.4 62 47 B I - 0 0 21 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.520 69.0 -9.8-112.6 -8.3 6.0 43.1 54.0 63 48 B S S S- 0 0 35 3,-1.1 3,-0.4 85,-0.1 -1,-0.3 -0.931 89.0 -75.4-168.6-174.8 5.3 45.9 56.4 64 49 B D S S+ 0 0 77 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.671 129.7 21.5 -71.5 -12.1 5.4 46.7 60.1 65 50 B R S S+ 0 0 36 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.362 108.4 82.7-129.5 2.6 2.2 44.5 60.8 66 51 B W E - M 0 133C 8 -3,-0.4 -4,-2.4 67,-0.2 -3,-1.1 -0.949 46.6-174.7-124.6 134.1 1.9 42.1 57.8 67 52 B V E -LM 61 132C 0 65,-2.7 65,-2.6 -2,-0.4 2,-0.4 -0.957 12.8-149.9-122.8 135.6 3.6 38.8 57.1 68 53 B L E +LM 60 131C 0 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.2 -0.865 28.5 146.9-106.2 138.2 3.3 36.9 53.9 69 54 B T E - M 0 130C 0 61,-2.8 61,-2.2 -2,-0.4 2,-0.4 -0.847 48.7 -73.9-151.0-174.5 3.5 33.0 53.7 70 55 B A > - 0 0 0 -12,-0.4 3,-1.3 59,-0.3 4,-0.4 -0.760 31.6-133.1 -88.9 141.8 2.2 30.0 51.9 71 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.5 1,-0.3 3,-2.0 0.846 105.1 63.2 -59.4 -35.1 -1.3 28.8 52.6 72 57 B H G 34 S+ 0 0 13 1,-0.3 -1,-0.3 2,-0.2 156,-0.1 0.639 90.9 66.4 -72.9 -12.9 -0.1 25.3 52.9 73 58 B b G <4 S+ 0 0 1 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.719 117.6 25.2 -66.5 -23.9 1.9 26.3 55.9 74 59 B L T <4 S+ 0 0 2 -3,-2.0 9,-2.5 -4,-0.4 2,-0.4 0.631 129.5 32.7-111.6 -30.4 -1.3 26.9 57.7 75 60 B L E < +P 82 0D 36 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.941 54.8 133.6-142.1 114.8 -3.9 24.7 55.9 76 60AB Y E > > -P 81 0D 50 5,-2.9 5,-1.8 -2,-0.4 3,-1.8 -0.556 24.8-171.6-158.3 84.0 -3.4 21.3 54.4 77 60BB P G > 5S+ 0 0 46 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 0.797 79.5 67.7 -53.5 -36.3 -6.1 18.8 55.4 78 60CB P G 3 5S+ 0 0 74 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.825 110.6 38.3 -57.8 -23.5 -4.5 15.7 53.8 79 60DB W G < 5S- 0 0 174 -3,-1.8 3,-0.1 2,-0.1 0, 0.0 0.154 119.5-110.3-106.3 16.3 -1.7 16.1 56.5 80 60EB D T < 5 + 0 0 156 -3,-2.5 2,-0.6 1,-0.2 -5,-0.0 0.864 67.8 151.2 58.8 36.8 -4.2 17.1 59.2 81 60FB K E < +P 76 0D 39 -5,-1.8 -5,-2.9 2,-0.0 -1,-0.2 -0.876 4.6 138.8-106.7 121.2 -2.8 20.6 59.1 82 60GB N E -P 75 0D 122 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.495 27.8-171.8-160.5 86.4 -5.0 23.5 60.1 83 60HB F - 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