==== 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 02-MAR-07 2UUF . 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) . 13433.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 60.7 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 . 78 26.9 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 . 2 0.7 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 . 19 6.6 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 . 28 9.7 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 0 4 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 0 130 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -32.7 9.4 53.9 51.1 2 1AA D > + 0 0 81 145,-0.0 3,-1.4 3,-0.0 146,-0.1 0.083 360.0 142.8-101.4 16.1 12.4 52.0 52.1 3 1 A a T 3 + 0 0 39 1,-0.2 144,-0.2 144,-0.1 145,-0.1 -0.245 67.8 16.1 -59.5 148.9 11.3 48.5 51.4 4 2 A G T 3 S+ 0 0 0 142,-2.9 238,-2.1 1,-0.2 2,-0.6 0.549 92.4 114.3 71.8 8.3 13.9 46.1 50.0 5 3 A L < - 0 0 33 -3,-1.4 -1,-0.2 141,-0.3 236,-0.1 -0.946 61.4-140.8-111.9 109.4 16.9 48.2 51.0 6 4 A R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.5 -0.533 6.2-139.1 -82.1 131.1 18.9 46.3 53.6 7 5 A P T 3 5S+ 0 0 6 0, 0.0 -1,-0.1 0, 0.0 135,-0.1 0.842 104.2 42.1 -51.1 -39.4 20.4 48.3 56.5 8 6 A L T 3 5S+ 0 0 30 134,-0.4 4,-0.1 31,-0.4 32,-0.1 0.483 129.9 21.1 -92.5 1.3 23.7 46.3 56.3 9 7 A F T X>>S+ 0 0 14 -3,-1.5 5,-2.4 30,-0.1 3,-0.7 0.466 128.1 23.8-127.8 -89.2 24.0 46.2 52.6 10 8 A E G >45S+ 0 0 34 1,-0.3 3,-1.2 3,-0.2 2,-1.1 0.875 120.0 57.2 -58.7 -41.6 22.2 48.7 50.3 11 9 A K G 34> S+ 0 0 39 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.404 85.9 101.7-131.3 6.0 26.5 36.5 45.8 19 14CA E H 3> S+ 0 0 13 -3,-0.3 4,-2.2 1,-0.3 3,-0.4 0.831 79.0 65.2 -62.4 -27.5 24.2 39.2 44.6 20 14DA R H 3> S+ 0 0 129 -4,-0.4 4,-3.0 1,-0.2 -1,-0.3 0.862 92.9 61.3 -62.7 -31.8 26.4 39.8 41.6 21 14EA E H <> S+ 0 0 48 -3,-1.2 4,-0.8 2,-0.2 -1,-0.2 0.911 105.8 47.9 -56.9 -39.0 25.5 36.3 40.4 22 14FA L H >X S+ 0 0 1 -4,-0.9 3,-1.2 -3,-0.4 4,-0.7 0.972 111.0 49.7 -65.8 -50.2 21.9 37.6 40.3 23 14GA L H >< S+ 0 0 86 -4,-2.2 3,-1.5 1,-0.3 -2,-0.2 0.912 106.8 55.3 -57.0 -41.0 22.8 40.8 38.4 24 14HA E H 3< S+ 0 0 127 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.751 103.9 55.8 -64.7 -22.0 24.9 38.8 35.9 25 14IA S H << S+ 0 0 15 -3,-1.2 2,-1.8 -4,-0.8 3,-0.4 0.642 86.2 81.2 -84.4 -12.0 21.8 36.7 35.1 26 14JA Y << + 0 0 17 -3,-1.5 -1,-0.1 -4,-0.7 136,-0.0 -0.650 58.7 137.5 -93.9 67.8 19.6 39.8 34.2 27 14KA I 0 0 130 -2,-1.8 -1,-0.2 0, 0.0 -2,-0.1 0.844 360.0 360.0 -86.1 -36.5 21.1 40.0 30.8 28 14LA D 0 0 127 -3,-0.4 -2,-0.1 0, 0.0 -3,-0.0 0.476 360.0 360.0-166.7 360.0 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 0.000 360.0 360.0 360.0 124.7 18.0 24.4 51.7 31 17 B V B +A 222 0A 11 191,-2.6 191,-1.4 1,-0.2 143,-0.1 -0.780 360.0 3.1 -94.9 134.3 20.0 21.8 49.8 32 18 B E S S+ 0 0 126 141,-0.5 188,-0.2 -2,-0.4 -1,-0.2 0.816 103.0 120.9 63.8 31.9 23.3 22.7 48.3 33 19 B G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.101 53.8-125.0 -97.2-160.0 23.2 26.3 49.6 34 20 B S E -B 185 0B 59 151,-1.9 151,-2.3 -2,-0.1 2,-0.2 -0.943 34.7 -72.8-146.5 167.5 25.5 28.2 51.9 35 21 B D E -B 184 0B 106 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.491 50.3-121.1 -63.8 134.4 25.4 30.2 55.1 36 22 B A - 0 0 7 147,-3.1 2,-0.2 -2,-0.2 -1,-0.1 -0.320 24.0-116.3 -65.6 150.9 23.7 33.5 54.9 37 23 B E > - 0 0 39 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.582 46.0 -81.7 -77.5 155.1 25.6 36.6 55.9 38 24 B I T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.399 116.9 5.3 -60.2 132.0 24.4 38.6 58.9 39 25 B G T 3 S+ 0 0 12 104,-0.1 -31,-0.4 2,-0.1 -1,-0.3 0.586 91.2 125.9 70.3 13.6 21.6 40.9 57.8 40 26 B M S < S+ 0 0 7 -3,-1.9 -2,-0.1 1,-0.3 -34,-0.1 0.787 84.1 23.6 -71.4 -30.9 21.4 39.4 54.3 41 27 B S > + 0 0 12 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.605 69.8 165.0-133.5 69.0 17.7 38.6 54.4 42 28 B P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.581 75.2 60.9 -75.0 -5.8 16.3 40.9 57.1 43 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.399 77.5 121.7 -89.3 -3.7 12.7 40.2 55.9 44 30 B Q E < -J 60 0C 2 -3,-2.2 49,-0.9 16,-0.2 2,-0.4 -0.405 42.8-170.0 -65.8 135.1 13.2 36.5 56.7 45 31 B V E -JK 59 92C 0 14,-2.3 14,-1.3 47,-0.2 2,-0.5 -0.971 13.1-148.3-125.8 138.9 10.6 35.2 59.2 46 32 B M E -JK 58 91C 0 45,-2.8 45,-2.5 -2,-0.4 2,-0.6 -0.921 10.4-145.2 -99.8 135.4 10.5 31.9 61.0 47 33 B L E -JK 57 90C 4 10,-2.7 9,-3.2 -2,-0.5 10,-1.1 -0.869 21.9-164.8 -95.7 127.6 7.2 30.4 61.9 48 34 B F E -JK 55 89C 0 41,-3.2 41,-2.3 -2,-0.6 2,-0.4 -0.946 18.2-135.0-126.6 125.2 7.4 28.6 65.1 49 35 B R E > -JK 54 88C 77 5,-3.2 5,-1.4 -2,-0.5 39,-0.2 -0.660 15.8-147.5 -75.3 131.7 5.1 26.1 66.6 50 36 B K T 5S+ 0 0 44 37,-1.9 3,-0.3 -2,-0.4 -1,-0.1 0.902 77.8 45.8 -67.0 -47.0 4.5 27.0 70.3 51 37 B S T 5S+ 0 0 105 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.886 121.1 24.5-149.6 118.0 4.0 23.4 71.6 52 37AB P T 5S- 0 0 77 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.617 105.7-126.5 -66.3 142.4 5.9 21.4 70.8 53 38 B Q T 5 + 0 0 47 -3,-0.3 2,-0.3 -2,-0.2 232,-0.3 -0.512 56.2 136.6 -57.8 107.4 8.4 24.2 70.1 54 39 B E E < -J 49 0C 65 -5,-1.4 -5,-3.2 -2,-0.6 2,-0.4 -0.997 60.5 -93.7-156.8 160.9 9.5 23.6 66.5 55 40 B L E +J 48 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.587 37.6 173.2 -72.5 125.3 10.2 25.1 63.1 56 41 B L E - 0 0 24 -9,-3.2 2,-0.3 1,-0.4 170,-0.2 0.833 54.1 -50.6 -98.8 -43.3 7.1 25.0 61.0 57 42 B b E -J 47 0C 4 -10,-1.1 -10,-2.7 170,-0.1 -1,-0.4 -0.971 54.8 -85.3-172.4 176.7 8.0 27.0 57.9 58 43 B G E +J 46 0C 2 170,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.448 37.8 168.7 -94.0 175.7 9.4 30.2 56.5 59 44 B A E -J 45 0C 0 -14,-1.3 -14,-2.3 -2,-0.2 2,-0.3 -0.923 23.2-120.0-170.5 177.9 7.7 33.5 55.9 60 45 B S E -JL 44 68C 0 8,-2.2 8,-2.5 -2,-0.3 2,-0.6 -0.991 15.0-121.9-143.4 148.6 8.6 37.1 55.0 61 46 B L E + L 0 67C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.800 29.9 167.4 -88.9 120.6 8.1 40.6 56.5 62 47 B I - 0 0 22 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.549 69.2 -10.7-112.9 -9.7 6.3 42.9 54.1 63 48 B S S S- 0 0 35 3,-1.2 -1,-0.3 85,-0.1 3,-0.2 -0.917 87.1 -77.0-165.9-173.7 5.5 45.7 56.6 64 49 B D S S+ 0 0 76 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.654 130.0 23.1 -70.5 -13.1 5.7 46.4 60.3 65 50 B R S S+ 0 0 45 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.406 109.2 79.0-127.8 -3.3 2.5 44.4 60.9 66 51 B W E - M 0 133C 9 -3,-0.2 -4,-2.5 67,-0.2 -3,-1.2 -0.947 47.0-174.2-125.0 132.2 2.2 42.0 57.9 67 52 B V E -LM 61 132C 0 65,-2.4 65,-2.4 -2,-0.4 2,-0.4 -0.964 13.3-149.0-122.6 135.0 3.9 38.7 57.2 68 53 B L E +LM 60 131C 0 -8,-2.5 -8,-2.2 -2,-0.4 2,-0.3 -0.851 28.7 147.8-106.6 136.4 3.5 36.7 54.0 69 54 B T E - M 0 130C 0 61,-2.7 61,-2.3 -2,-0.4 2,-0.4 -0.859 49.2 -75.3-148.9-173.4 3.7 32.9 53.8 70 55 B A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.753 32.7-133.4 -90.6 138.5 2.4 29.8 52.0 71 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-2.1 0.858 104.4 64.9 -56.9 -38.0 -1.2 28.7 52.7 72 57 B H G 34 S+ 0 0 20 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.664 91.7 64.7 -65.1 -16.6 -0.1 25.1 53.0 73 58 B b G <4 S+ 0 0 1 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.719 118.0 25.2 -69.8 -21.6 2.1 26.1 56.1 74 59 B L T <4 S+ 0 0 2 -3,-2.1 9,-2.5 -4,-0.4 2,-0.4 0.673 130.0 32.2-114.3 -32.4 -1.2 26.9 57.9 75 60 B L E < +P 82 0D 34 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.950 56.6 138.5-137.5 114.7 -3.9 24.8 56.2 76 60AB Y E > > -P 81 0D 50 5,-2.8 3,-1.9 -2,-0.4 5,-1.7 -0.584 22.4-173.2-156.0 83.1 -3.4 21.4 54.7 77 60BB P G > 5S+ 0 0 45 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.790 78.3 70.0 -51.6 -35.4 -6.2 18.9 55.5 78 60CB P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.815 111.9 35.4 -59.7 -20.4 -4.5 15.8 54.0 79 60DB W G < 5S- 0 0 159 -3,-1.9 3,-0.1 2,-0.1 0, 0.0 0.152 117.5-110.5-111.0 18.7 -2.1 16.0 56.9 80 60EB D T < 5 + 0 0 155 -3,-2.2 2,-0.6 1,-0.2 -5,-0.0 0.862 66.6 152.2 52.9 41.1 -4.6 17.3 59.5 81 60FB K E < +P 76 0D 43 -5,-1.7 -5,-2.8 2,-0.0 -1,-0.2 -0.867 3.4 140.7-102.3 121.5 -2.9 20.7 59.6 82 60GB N E -P 75 0D 117 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.538 27.6-169.8-159.2 88.0 -5.1 23.6 60.5 83 60HB F - 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