==== 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 02-MAY-98 1BCU . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.CONTI,C.RIVETTI,A.WONACOTT,P.BRICK . 285 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13145.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 60.0 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 . 76 26.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 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 . 3 1.1 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 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 2 0 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 . 4 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 1BL A 0 0 124 0, 0.0 145,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -40.3 8.5 53.5 51.1 2 1AL D > + 0 0 74 143,-0.1 3,-1.2 2,-0.0 144,-0.1 0.281 360.0 139.1-103.8 5.1 11.8 52.5 52.6 3 1 L a T 3 + 0 0 27 1,-0.2 142,-0.2 142,-0.1 143,-0.1 -0.024 58.6 16.5 -57.0 148.0 11.2 48.9 51.5 4 2 L G T 3 S+ 0 0 0 140,-2.3 235,-1.3 234,-0.2 2,-0.7 0.433 90.9 112.7 74.5 -0.2 13.9 46.6 50.1 5 3 L L < - 0 0 34 -3,-1.2 -1,-0.1 139,-0.3 233,-0.1 -0.916 61.7-141.9-108.1 107.4 16.9 48.8 51.2 6 4 L R > > - 0 0 0 -2,-0.7 5,-2.0 1,-0.1 3,-1.5 -0.519 6.3-139.4 -75.4 127.8 18.9 46.9 53.8 7 5 L P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.880 104.0 42.2 -49.4 -42.0 20.3 48.9 56.8 8 6 L L T 3 5S+ 0 0 34 132,-0.5 30,-0.1 29,-0.3 -2,-0.1 0.490 130.2 18.9 -90.1 -2.8 23.6 47.0 56.7 9 7 L F T X>>S+ 0 0 14 -3,-1.5 5,-2.5 28,-0.1 3,-1.2 0.484 126.3 28.1-126.7 -84.0 24.0 46.9 52.9 10 8 L E G >45S+ 0 0 30 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.882 119.7 54.7 -52.4 -46.1 22.2 49.2 50.5 11 9 L K G 34 - 0 0 8 -2,-0.3 3,-0.5 1,-0.1 4,-0.4 -0.301 36.9 -95.0 -76.6 171.8 26.6 41.1 50.1 17 14AL K T 3 S+ 0 0 168 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.716 115.0 18.5 -62.6 -28.1 28.8 38.1 49.2 18 14BL T T >> S+ 0 0 28 2,-0.1 3,-0.9 1,-0.1 4,-0.8 0.328 85.9 104.6-130.0 10.3 26.6 36.9 46.3 19 14CL E H X> S+ 0 0 6 -3,-0.5 4,-1.9 1,-0.2 3,-0.6 0.829 76.1 66.0 -66.3 -25.7 24.3 39.6 45.1 20 14DL R H 3> S+ 0 0 147 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.859 92.1 62.9 -61.4 -35.2 26.5 40.2 42.0 21 14EL E H <4 S+ 0 0 49 -3,-0.9 4,-0.5 1,-0.2 -1,-0.2 0.908 106.0 45.8 -55.1 -40.4 25.5 36.7 40.8 22 14FL L H X< S+ 0 0 0 -4,-0.8 3,-1.4 -3,-0.6 140,-0.5 0.951 112.9 47.3 -68.5 -50.9 21.9 37.9 40.6 23 14GL L H >< S+ 0 0 49 -4,-1.9 3,-1.3 1,-0.3 -2,-0.2 0.878 108.9 55.8 -61.0 -35.9 22.6 41.2 38.9 24 14HL E T 3< S+ 0 0 151 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.614 101.1 59.2 -71.6 -14.6 24.8 39.5 36.3 25 14IL S T < 0 0 26 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.541 360.0 360.0 -89.9 -9.0 22.0 37.1 35.4 26 14JL Y < 0 0 56 -3,-1.3 -1,-0.1 -4,-0.4 135,-0.1 -0.562 360.0 360.0 -83.2 360.0 19.7 40.0 34.4 27 !* 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 28 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 128.6 17.9 24.9 52.0 29 17 H V B +A 219 0A 11 190,-2.9 190,-1.4 1,-0.2 143,-0.1 -0.888 360.0 0.5-102.2 127.7 20.0 22.3 50.1 30 18 H E S S+ 0 0 127 -2,-0.5 -1,-0.2 141,-0.4 187,-0.1 0.784 101.3 123.3 67.5 30.0 23.4 23.3 48.7 31 19 H G - 0 0 27 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.338 52.7-124.6-102.5-168.1 23.2 26.9 50.0 32 20 H S E -B 182 0B 61 150,-2.2 150,-2.4 -2,-0.1 2,-0.2 -0.825 36.2 -72.5-134.2 171.3 25.5 28.8 52.4 33 21 H D E -B 181 0B 102 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.457 51.9-122.4 -65.0 133.8 25.3 30.7 55.7 34 22 H A - 0 0 6 146,-3.3 2,-0.2 -2,-0.2 -1,-0.1 -0.400 24.2-115.4 -73.2 152.2 23.6 34.0 55.3 35 23 H E > - 0 0 73 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.570 44.3 -84.4 -81.0 157.6 25.5 37.1 56.3 36 24 H I T 3 S+ 0 0 102 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.402 116.1 7.9 -63.6 132.9 24.1 39.1 59.3 37 25 H G T 3 S+ 0 0 11 55,-0.1 -29,-0.3 104,-0.1 -1,-0.3 0.527 92.1 124.8 73.2 8.4 21.4 41.5 58.1 38 26 H M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -32,-0.1 0.803 83.8 21.7 -69.7 -29.9 21.4 39.9 54.6 39 27 H S > + 0 0 11 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.525 69.5 167.5-139.1 68.7 17.7 39.2 54.7 40 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 51,-0.2 0.584 76.5 60.0 -65.0 -9.2 16.1 41.5 57.3 41 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 2,-0.2 0.474 76.3 119.7 -92.6 -5.7 12.6 40.7 56.1 42 30 H Q E < -J 58 0C 3 -3,-2.4 49,-0.9 16,-0.2 2,-0.4 -0.434 45.0-169.3 -65.3 128.1 13.1 37.0 56.9 43 31 H V E -JK 57 90C 0 14,-2.8 14,-1.3 -2,-0.2 2,-0.5 -0.911 14.7-141.8-120.7 144.7 10.5 35.8 59.4 44 32 H M E -JK 56 89C 0 45,-2.6 45,-2.5 -2,-0.4 2,-0.6 -0.939 9.2-145.8-106.6 126.5 10.3 32.5 61.3 45 33 H L E -JK 55 88C 0 10,-2.9 9,-2.9 -2,-0.5 10,-0.9 -0.856 26.3-169.1 -89.3 120.8 6.9 30.9 61.9 46 34 H F E -JK 53 87C 0 41,-3.0 41,-2.7 -2,-0.6 2,-0.3 -0.949 18.4-137.8-124.7 124.9 7.2 29.3 65.3 47 35 H R E > -JK 52 86C 69 5,-3.1 5,-1.0 -2,-0.5 39,-0.2 -0.629 9.4-148.9 -78.3 137.9 4.8 26.9 67.0 48 36 H K T 5S+ 0 0 40 37,-2.0 3,-0.3 -2,-0.3 -1,-0.1 0.919 78.2 52.2 -73.7 -45.1 4.2 27.6 70.7 49 36AH S T 5S+ 0 0 93 1,-0.4 -1,-0.3 36,-0.4 2,-0.1 -0.891 121.8 17.2-145.6 112.3 3.6 23.9 71.9 50 37 H P T 5S- 0 0 76 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.543 102.9-121.0 -77.4 155.5 5.7 22.0 71.1 51 38 H Q T 5 + 0 0 74 -3,-0.3 229,-0.3 -2,-0.1 2,-0.3 -0.477 57.6 139.2 -63.4 110.6 8.3 24.7 70.3 52 39 H E E < -J 47 0C 69 -5,-1.0 -5,-3.1 -2,-0.6 2,-0.4 -0.996 58.4-103.1-155.3 152.7 9.2 24.0 66.7 53 40 H L E +J 46 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.664 35.7 175.2 -73.4 124.3 10.0 25.8 63.4 54 41 H L E - 0 0 29 -9,-2.9 2,-0.3 -2,-0.4 169,-0.2 0.861 54.3 -41.5 -94.0 -49.9 6.9 25.6 61.2 55 42 H b E -J 45 0C 5 -10,-0.9 -10,-2.9 169,-0.1 -1,-0.4 -0.939 55.5 -92.8-166.0 174.7 7.8 27.6 58.1 56 43 H G E +J 44 0C 2 169,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.425 38.5 172.4 -94.6 176.8 9.5 30.8 56.8 57 44 H A E -J 43 0C 0 -14,-1.3 -14,-2.8 -2,-0.2 2,-0.3 -0.936 21.9-121.6-170.0 176.4 7.7 34.0 56.1 58 45 H S E -JL 42 66C 0 8,-2.0 8,-2.6 -2,-0.3 2,-0.6 -0.984 14.4-124.5-138.6 151.1 8.5 37.6 55.2 59 46 H L E + L 0 65C 0 -18,-1.9 86,-2.3 -2,-0.3 6,-0.2 -0.820 29.1 169.3 -94.1 121.5 8.0 41.1 56.6 60 47 H I - 0 0 24 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.559 69.0 -6.8-110.5 -11.1 6.2 43.4 54.2 61 48 H S S S- 0 0 34 3,-1.1 -1,-0.2 85,-0.1 3,-0.1 -0.900 88.0 -81.4-160.6-174.7 5.4 46.3 56.5 62 49 H D S S+ 0 0 47 -2,-0.3 74,-2.0 1,-0.2 72,-0.1 0.681 129.7 28.5 -72.2 -12.4 5.6 47.0 60.3 63 50 H R S S+ 0 0 104 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.451 108.4 76.1-123.8 -9.9 2.4 45.1 60.8 64 51 H W E - M 0 131C 22 67,-0.2 -4,-2.4 -3,-0.1 -3,-1.1 -0.930 46.8-171.5-123.5 138.7 2.1 42.5 58.1 65 52 H V E -LM 59 130C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.960 12.2-151.1-124.2 137.2 3.8 39.2 57.4 66 53 H L E +LM 58 129C 0 -8,-2.6 -8,-2.0 -2,-0.4 2,-0.2 -0.918 29.4 144.1-111.0 133.8 3.4 37.2 54.1 67 54 H T E - M 0 128C 0 61,-2.5 61,-2.2 -2,-0.4 2,-0.4 -0.819 51.0 -72.1-150.5-175.3 3.7 33.4 54.0 68 55 H A > - 0 0 0 -12,-0.4 3,-1.5 59,-0.2 4,-0.4 -0.760 32.8-135.6 -88.9 137.8 2.3 30.2 52.3 69 56 H A G >> S+ 0 0 0 -2,-0.4 4,-3.0 1,-0.3 3,-1.8 0.846 102.7 64.0 -59.3 -34.5 -1.3 29.2 53.1 70 57 H H G 34 S+ 0 0 20 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.647 89.1 68.7 -69.3 -13.4 -0.3 25.5 53.4 71 58 H b G <4 S+ 0 0 1 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.750 117.7 22.5 -68.7 -25.1 1.9 26.5 56.4 72 59 H L T <4 S+ 0 0 0 -3,-1.8 9,-2.7 -4,-0.4 2,-0.5 0.767 128.8 37.5-109.7 -40.4 -1.3 27.2 58.3 73 60 H L E < +P 80 0D 29 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.966 54.8 137.6-129.6 114.8 -4.0 25.2 56.6 74 60AH Y E > > -P 79 0D 51 5,-3.1 3,-2.1 -2,-0.5 5,-1.5 -0.473 22.7-173.1-155.4 82.0 -3.6 21.7 55.1 75 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.750 78.1 71.5 -46.2 -39.0 -6.6 19.3 55.8 76 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.752 112.4 31.1 -54.1 -23.9 -4.9 16.2 54.3 77 60DH W G < 5S- 0 0 183 -3,-2.1 3,-0.1 2,-0.1 0, 0.0 0.073 117.0-108.8-118.5 18.5 -2.6 16.2 57.3 78 60EH D T < 5 + 0 0 156 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.862 66.0 153.2 51.6 41.9 -5.0 17.7 59.8 79 60FH K E < +P 74 0D 49 -5,-1.5 -5,-3.1 2,-0.0 -1,-0.2 -0.909 2.6 145.1-101.4 118.3 -3.0 21.0 59.9 80 60GH N E -P 73 0D 114 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.508 23.4-174.4-152.9 76.7 -5.2 24.0 60.8 81 60HH F - 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