==== 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 2UUK . 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) . 13580.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 59.3 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 . 34 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 10.0 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 0 123 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 123.1 9.4 53.9 51.7 2 1AA D > + 0 0 103 3,-0.0 3,-1.5 145,-0.0 146,-0.1 0.022 360.0 153.0-113.7 27.8 12.6 52.0 52.1 3 1 A a T 3 + 0 0 38 1,-0.2 144,-0.2 144,-0.1 145,-0.1 -0.254 66.7 17.0 -55.8 147.7 11.3 48.5 51.4 4 2 A G T 3 S+ 0 0 0 142,-2.8 238,-2.1 1,-0.2 2,-0.6 0.532 93.0 114.3 72.8 8.8 13.9 46.1 50.0 5 3 A L < - 0 0 33 -3,-1.5 -1,-0.2 141,-0.3 236,-0.1 -0.954 61.0-141.6-112.3 110.2 17.0 48.2 51.0 6 4 A R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.6 -0.566 6.4-138.7 -80.8 132.7 19.0 46.3 53.6 7 5 A P T 3 5S+ 0 0 11 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.819 103.7 42.1 -50.7 -40.7 20.5 48.3 56.5 8 6 A L T 3 5S+ 0 0 32 134,-0.4 32,-0.1 31,-0.4 -2,-0.0 0.473 130.0 20.9 -92.4 1.5 23.8 46.3 56.3 9 7 A F T X>>S+ 0 0 14 -3,-1.6 5,-2.3 30,-0.1 3,-1.5 0.458 128.5 23.7-129.1 -90.7 24.1 46.2 52.5 10 8 A E G >45S+ 0 0 31 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.873 120.3 57.2 -57.2 -37.6 22.3 48.7 50.2 11 9 A K G 34> S+ 0 0 41 2,-0.1 3,-1.1 1,-0.1 4,-0.9 0.382 85.8 100.7-133.7 7.7 26.6 36.4 45.8 19 14CA E H >> S+ 0 0 11 -3,-0.3 4,-2.0 1,-0.3 3,-0.6 0.835 78.9 65.9 -65.5 -26.5 24.2 39.2 44.6 20 14DA R H 3> S+ 0 0 115 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.843 92.4 61.7 -62.2 -29.6 26.4 39.8 41.6 21 14EA E H <> S+ 0 0 52 -3,-1.1 4,-0.8 2,-0.2 -1,-0.2 0.890 105.2 48.0 -61.1 -36.9 25.4 36.3 40.4 22 14FA L H XX S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.6 4,-0.7 0.966 111.1 48.9 -65.8 -50.5 21.9 37.5 40.2 23 14GA L H >< S+ 0 0 81 -4,-2.0 3,-1.6 1,-0.3 -2,-0.2 0.925 107.3 55.6 -56.7 -42.6 22.8 40.7 38.4 24 14HA E H 3< S+ 0 0 128 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.761 104.8 53.7 -64.4 -22.0 24.9 38.8 35.8 25 14IA S H << S+ 0 0 16 -3,-1.1 2,-1.7 -4,-0.8 3,-0.4 0.653 87.9 82.5 -82.6 -15.9 21.8 36.6 35.0 26 14JA Y << + 0 0 16 -3,-1.6 -1,-0.2 -4,-0.7 137,-0.1 -0.519 58.9 135.2 -85.5 78.9 19.8 39.7 34.3 27 14KA I 0 0 129 -2,-1.7 -1,-0.2 -3,-0.1 -2,-0.1 0.880 360.0 360.0 -98.7 -36.4 21.1 40.0 30.8 28 14LA D 0 0 131 -3,-0.4 -2,-0.1 0, 0.0 -3,-0.0 0.476 360.0 360.0-166.8 360.0 18.3 40.7 28.5 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,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 128.9 17.9 24.5 51.7 31 17 B V B -A 222 0A 11 191,-2.9 191,-1.7 1,-0.2 143,-0.1 -0.832 360.0 -0.9 -99.3 132.0 19.9 21.9 49.9 32 18 B E S S+ 0 0 130 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.756 101.8 119.6 61.0 35.5 23.4 22.7 48.5 33 19 B G - 0 0 28 -3,-0.4 2,-0.3 189,-0.1 153,-0.2 -0.078 55.3-122.7-101.0-154.4 23.2 26.4 49.6 34 20 B S E -B 185 0B 64 151,-2.4 151,-3.0 -2,-0.1 2,-0.1 -0.935 35.1 -71.3-147.9 167.8 25.5 28.2 52.0 35 21 B D E -B 184 0B 109 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.454 51.6-119.5 -62.0 134.4 25.3 30.1 55.2 36 22 B A - 0 0 6 147,-3.1 2,-0.2 -2,-0.1 -1,-0.1 -0.367 24.4-115.2 -64.5 150.7 23.7 33.5 55.0 37 23 B E > - 0 0 43 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.531 46.5 -82.7 -72.0 155.2 25.6 36.6 55.8 38 24 B I T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.428 116.9 5.9 -60.2 129.8 24.4 38.7 58.9 39 25 B G T 3 S+ 0 0 11 2,-0.1 -31,-0.4 -2,-0.1 -1,-0.3 0.571 91.2 126.5 70.9 12.8 21.6 40.9 57.8 40 26 B M S < S+ 0 0 6 -3,-1.9 -2,-0.1 1,-0.3 -34,-0.1 0.783 83.8 22.8 -70.6 -29.5 21.5 39.4 54.3 41 27 B S > + 0 0 13 -4,-0.3 3,-1.3 102,-0.1 -1,-0.3 -0.711 69.7 165.7-137.5 75.3 17.7 38.7 54.4 42 28 B P T 3 S+ 0 0 1 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.578 75.3 60.9 -76.2 -6.7 16.3 41.0 57.0 43 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.425 77.6 122.2 -91.7 -3.0 12.7 40.3 55.9 44 30 B Q E < -J 60 0C 2 -3,-1.3 49,-0.9 16,-0.2 2,-0.4 -0.449 43.2-168.1 -66.1 132.4 13.1 36.6 56.7 45 31 B V E -JK 59 92C 0 14,-2.4 14,-1.2 47,-0.2 2,-0.5 -0.957 14.0-147.1-123.7 139.1 10.6 35.2 59.2 46 32 B M E -JK 58 91C 0 45,-2.8 45,-2.6 -2,-0.4 2,-0.6 -0.952 10.1-147.8 -98.7 123.7 10.5 32.0 61.1 47 33 B L E -JK 57 90C 3 10,-2.9 9,-2.9 -2,-0.5 10,-1.3 -0.855 24.2-165.4 -88.5 126.2 7.1 30.5 61.8 48 34 B F E -JK 55 89C 0 41,-3.1 41,-2.3 -2,-0.6 2,-0.4 -0.948 17.4-133.9-122.7 125.6 7.5 28.8 65.1 49 35 B R E > -JK 54 88C 68 5,-3.0 5,-1.0 -2,-0.4 39,-0.2 -0.661 13.2-146.8 -78.4 136.6 5.1 26.2 66.7 50 36 B K T 5S+ 0 0 42 37,-2.3 3,-0.3 -2,-0.4 -1,-0.2 0.907 77.7 44.0 -70.3 -43.1 4.5 27.0 70.3 51 37 B S T 5S+ 0 0 103 36,-0.5 -1,-0.3 1,-0.4 2,-0.1 -0.866 119.9 23.8-159.2 124.2 4.1 23.5 71.5 52 37AB P T 5S- 0 0 77 0, 0.0 2,-0.5 0, 0.0 -1,-0.4 0.593 103.8-125.1 -60.7 143.0 5.9 21.3 70.7 53 38 B Q T 5 + 0 0 60 -3,-0.3 2,-0.3 -2,-0.1 232,-0.3 -0.491 56.5 129.7 -69.2 114.0 8.5 24.0 70.0 54 39 B E E < -J 49 0C 73 -5,-1.0 -5,-3.0 -2,-0.5 2,-0.3 -0.991 63.1 -87.9-158.4 160.1 9.6 23.5 66.4 55 40 B L E +J 48 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.526 38.9 173.9 -63.2 127.9 10.2 25.1 63.0 56 41 B L E - 0 0 27 -9,-2.9 2,-0.3 1,-0.4 170,-0.2 0.784 53.7 -46.2-100.7 -36.8 7.0 25.2 61.0 57 42 B b E -J 47 0C 2 -10,-1.3 -10,-2.9 170,-0.1 -1,-0.4 -0.965 53.1 -91.7-175.5 167.4 7.9 27.2 58.0 58 43 B G E +J 46 0C 1 170,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.477 38.2 168.3 -91.9 175.3 9.4 30.3 56.6 59 44 B A E -J 45 0C 0 -14,-1.2 -14,-2.4 -2,-0.2 2,-0.3 -0.923 23.6-120.4-169.9 177.0 7.7 33.6 55.9 60 45 B S E -JL 44 68C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.6 -0.989 15.7-121.5-142.2 150.6 8.6 37.2 55.0 61 46 B L E + L 0 67C 0 -18,-2.0 86,-2.3 -2,-0.3 6,-0.2 -0.809 30.0 168.0 -89.8 119.6 8.1 40.6 56.5 62 47 B I - 0 0 22 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.531 68.9 -11.7-110.8 -9.1 6.2 43.0 54.1 63 48 B S S S- 0 0 36 3,-1.1 -1,-0.2 85,-0.1 3,-0.1 -0.914 88.1 -75.6-167.7-175.3 5.5 45.8 56.6 64 49 B D S S+ 0 0 78 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.648 129.6 22.5 -69.6 -11.7 5.6 46.5 60.3 65 50 B R S S+ 0 0 44 72,-0.2 69,-2.8 217,-0.1 2,-0.4 0.419 108.8 79.7-132.6 -4.1 2.4 44.4 61.0 66 51 B W E - M 0 133C 9 67,-0.2 -4,-2.3 -3,-0.1 -3,-1.1 -0.938 47.6-173.7-123.7 135.2 2.1 42.0 58.0 67 52 B V E -LM 61 132C 0 65,-2.4 65,-2.4 -2,-0.4 2,-0.4 -0.970 13.0-148.7-125.5 133.4 3.8 38.7 57.3 68 53 B L E +LM 60 131C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.3 -0.856 28.9 147.0-105.6 136.3 3.5 36.7 54.0 69 54 B T E - M 0 130C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.3 -0.854 48.9 -74.0-148.8-174.1 3.7 32.9 53.8 70 55 B A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.4 -0.721 31.5-133.8 -87.6 140.5 2.4 29.9 52.0 71 56 B A G >> S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.3 3,-1.9 0.852 105.6 64.0 -58.9 -35.4 -1.2 28.8 52.7 72 57 B H G 34 S+ 0 0 14 1,-0.3 -1,-0.3 2,-0.2 156,-0.1 0.649 90.3 66.1 -70.2 -11.6 0.1 25.2 52.9 73 58 B b G <4 S+ 0 0 2 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.744 117.9 24.8 -69.6 -26.2 2.2 26.2 56.0 74 59 B L T <4 S+ 0 0 2 -3,-1.9 9,-2.5 -4,-0.4 2,-0.4 0.673 129.1 33.1-108.2 -30.8 -1.1 26.8 57.8 75 60 B L E < +P 82 0D 31 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.950 54.4 133.8-139.9 113.9 -3.7 24.6 56.0 76 60AB Y E > > -P 81 0D 50 5,-2.8 5,-1.8 -2,-0.4 3,-1.7 -0.570 25.2-171.4-157.4 85.4 -3.2 21.2 54.4 77 60BB P G > 5S+ 0 0 47 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.806 79.2 66.8 -52.2 -36.4 -5.9 18.7 55.4 78 60CB P G 3 5S+ 0 0 73 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.816 110.7 37.5 -59.4 -24.2 -4.3 15.6 53.8 79 60DB W G < 5S- 0 0 186 -3,-1.7 0, 0.0 2,-0.1 0, 0.0 0.088 120.2-108.9-108.2 20.2 -1.5 15.9 56.4 80 60EB D T < 5 + 0 0 154 -3,-2.2 2,-0.6 1,-0.2 -5,-0.0 0.813 67.6 150.8 55.7 40.2 -3.9 17.0 59.2 81 60FB K E < +P 76 0D 44 -5,-1.8 -5,-2.8 2,-0.0 -1,-0.2 -0.881 5.2 137.7-107.1 121.0 -2.5 20.5 59.2 82 60GB N E -P 75 0D 121 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.521 28.9-171.8-159.9 82.5 -4.8 23.3 60.2 83 60HB F - 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