==== 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 05-NOV-08 3F68 . COMPND 2 MOLECULE: PROTHROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 285 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12803.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 62.5 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 27.4 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 . 1 0.4 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 . 21 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.8 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 1 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 1BL A 0 0 120 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -69.6 13.7 20.2 20.4 2 1AL D > + 0 0 79 144,-0.1 3,-1.1 3,-0.0 145,-0.1 0.171 360.0 134.6-100.2 6.5 10.4 19.5 18.7 3 1 L a T 3 + 0 0 25 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.211 56.9 18.3 -63.7 151.4 11.0 15.9 19.7 4 2 L G T 3 S+ 0 0 0 141,-2.6 235,-1.8 1,-0.2 2,-0.6 0.515 90.6 113.4 79.3 3.5 8.4 13.7 21.2 5 3 L L < - 0 0 28 -3,-1.1 -1,-0.2 140,-0.3 233,-0.1 -0.930 59.9-143.4-113.2 108.5 5.4 15.7 20.0 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.2 3,-1.4 -0.605 7.2-141.1 -83.2 132.1 3.4 13.9 17.4 7 5 L P T 3 5S+ 0 0 24 0, 0.0 -1,-0.2 0, 0.0 134,-0.1 0.825 103.0 43.1 -47.4 -38.7 1.8 15.9 14.6 8 6 L L T 3 5S+ 0 0 29 133,-0.4 31,-0.1 30,-0.3 -2,-0.1 0.525 130.1 19.1 -98.3 2.1 -1.4 13.8 14.6 9 7 L F T X>>S+ 0 0 15 -3,-1.4 5,-2.5 29,-0.1 3,-1.8 0.413 128.1 24.3-131.6 -90.5 -1.8 13.7 18.4 10 8 L E G >45S+ 0 0 32 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.855 121.2 54.7 -51.6 -40.6 -0.0 16.2 20.8 11 9 L K G 34 - 0 0 7 -2,-0.4 3,-0.6 1,-0.1 4,-0.4 -0.303 37.0 -97.3 -76.2 169.9 -4.4 8.2 21.2 17 14AL K T 3 S+ 0 0 175 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.651 113.2 22.3 -63.7 -18.9 -6.7 5.4 22.5 18 14BL T T >> S+ 0 0 48 2,-0.1 3,-0.9 1,-0.1 4,-0.7 0.389 85.9 101.8-133.6 11.6 -4.5 3.9 25.2 19 14CL E H X> S+ 0 0 13 -3,-0.6 4,-1.7 1,-0.3 3,-0.7 0.809 76.3 66.6 -68.2 -25.8 -2.0 6.6 26.3 20 14DL R H 3> S+ 0 0 112 -4,-0.4 4,-3.1 1,-0.3 -1,-0.3 0.858 90.3 65.4 -62.5 -30.6 -4.1 7.3 29.4 21 14EL E H <> S+ 0 0 52 -3,-0.9 4,-0.7 1,-0.2 -1,-0.3 0.899 103.3 47.1 -56.2 -37.6 -3.1 3.8 30.6 22 14FL L H XX S+ 0 0 0 -3,-0.7 3,-1.3 -4,-0.7 4,-0.7 0.976 112.3 48.1 -66.9 -54.5 0.5 5.1 30.8 23 14GL L H >< S+ 0 0 84 -4,-1.7 3,-1.5 1,-0.3 -2,-0.2 0.908 107.7 55.5 -46.4 -49.7 -0.4 8.3 32.7 24 14HL E H 3< S+ 0 0 127 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.761 104.4 54.8 -68.8 -15.4 -2.6 6.4 35.1 25 14IL S H << S+ 0 0 15 -3,-1.3 2,-2.1 -4,-0.7 -1,-0.3 0.606 79.9 94.4 -86.4 -13.6 0.4 4.2 36.0 26 14JL Y << 0 0 32 -3,-1.5 -1,-0.1 -4,-0.7 136,-0.1 -0.470 360.0 360.0 -85.4 74.3 2.7 7.1 36.8 27 14KL I 0 0 168 -2,-2.1 -1,-0.2 -3,-0.0 -2,-0.1 0.869 360.0 360.0-102.2 360.0 1.8 6.9 40.5 28 !* 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 29 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 129.0 4.4 -8.1 19.2 30 17 H V B -A 219 0A 8 189,-3.1 189,-1.5 1,-0.2 143,-0.1 -0.813 360.0 -3.7 -96.4 122.9 2.3 -10.7 21.2 31 18 H E S S+ 0 0 130 -2,-0.5 -1,-0.2 141,-0.4 186,-0.2 0.826 101.3 124.6 71.7 28.6 -1.1 -9.7 22.4 32 19 H G - 0 0 26 -3,-0.4 2,-0.3 151,-0.1 151,-0.2 -0.095 52.5-120.9 -98.5-159.9 -0.9 -6.1 21.2 33 20 H S E -B 182 0B 62 149,-2.5 149,-2.5 -2,-0.1 2,-0.2 -0.924 34.4 -73.7-143.0 166.3 -3.2 -4.2 18.9 34 21 H D E -B 181 0B 104 -2,-0.3 147,-0.2 147,-0.2 146,-0.1 -0.442 53.0-120.2 -57.7 124.9 -3.1 -2.3 15.6 35 22 H A - 0 0 7 145,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.344 23.9-117.9 -60.2 151.2 -1.3 1.0 15.9 36 23 H E > - 0 0 51 1,-0.1 3,-1.7 2,-0.0 4,-0.3 -0.615 46.3 -83.2 -77.2 154.1 -3.4 4.1 15.0 37 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.380 115.6 6.6 -56.8 130.6 -2.0 6.2 12.1 38 25 H G T 3 S+ 0 0 12 55,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.593 91.5 124.1 71.0 10.7 0.8 8.5 13.2 39 26 H M S < S+ 0 0 8 -3,-1.7 -2,-0.1 1,-0.3 -23,-0.1 0.748 85.0 23.0 -75.5 -20.8 0.8 7.0 16.7 40 27 H S > + 0 0 13 -4,-0.3 3,-2.6 102,-0.1 -1,-0.3 -0.480 69.2 164.0-138.6 62.1 4.5 6.2 16.5 41 28 H P T 3 S+ 0 0 2 0, 0.0 103,-2.3 0, 0.0 51,-0.2 0.546 75.1 60.7 -73.2 -2.4 6.0 8.5 13.9 42 29 H W T 3 S+ 0 0 4 101,-0.2 18,-1.8 103,-0.1 2,-0.1 0.363 76.1 121.3 -93.4 -2.1 9.6 7.7 15.2 43 30 H Q E < -J 59 0C 3 -3,-2.6 49,-0.8 16,-0.2 50,-0.4 -0.486 44.7-166.8 -69.2 133.0 9.2 4.0 14.4 44 31 H V E -JK 58 91C 0 14,-2.8 14,-1.1 47,-0.1 2,-0.5 -0.941 11.9-146.0-116.7 142.5 11.9 2.8 11.9 45 32 H M E -JK 57 90C 0 45,-2.4 45,-2.3 -2,-0.4 2,-0.7 -0.957 8.9-146.6-103.8 125.0 11.9 -0.5 10.0 46 33 H L E -JK 56 89C 0 10,-2.9 9,-4.4 -2,-0.5 10,-1.6 -0.849 27.0-169.1 -86.1 112.9 15.3 -2.1 9.3 47 34 H F E -JK 54 88C 0 41,-2.4 41,-1.4 -2,-0.7 2,-0.3 -0.912 20.9-127.6-117.2 131.9 14.9 -3.8 6.0 48 35 H R E > -JK 53 87C 82 5,-4.6 5,-1.5 -2,-0.4 39,-0.2 -0.634 13.6-147.8 -78.7 132.7 17.2 -6.2 4.2 49 36 H K T > 5S+ 0 0 72 37,-1.9 3,-0.5 -2,-0.3 -1,-0.1 0.967 78.6 40.7 -64.1 -59.9 18.0 -5.2 0.6 50 36AH S T 3 5S+ 0 0 107 1,-0.5 -1,-0.3 36,-0.3 2,-0.1 -0.954 125.0 23.8-142.6 122.4 18.3 -8.7 -0.9 51 37 H P T 3 5S- 0 0 77 0, 0.0 -1,-0.5 0, 0.0 -3,-0.1 0.492 106.7-129.8 -78.6 136.3 16.5 -10.7 -0.2 52 38 H Q T < 5 + 0 0 55 -3,-0.5 2,-0.3 -2,-0.1 229,-0.3 -0.242 52.8 128.6 -53.6 115.8 14.1 -7.8 0.7 53 39 H E E < -J 48 0C 67 -5,-1.5 -5,-4.6 -2,-0.1 2,-0.2 -0.984 63.0 -81.0-167.9 159.5 12.8 -8.4 4.2 54 40 H L E +J 47 0C 35 -2,-0.3 -7,-0.3 -7,-0.3 3,-0.1 -0.504 40.6 172.7 -64.6 127.1 12.1 -7.0 7.7 55 41 H L E - 0 0 30 -9,-4.4 2,-0.3 1,-0.5 -8,-0.2 0.771 55.3 -42.2-101.6 -43.6 15.3 -7.3 9.7 56 42 H b E -J 46 0C 7 -10,-1.6 -10,-2.9 168,-0.1 -1,-0.5 -0.961 56.4 -94.6-171.0 173.8 14.6 -5.4 12.9 57 43 H G E +J 45 0C 1 168,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.412 39.6 164.7 -97.8 179.3 12.9 -2.3 14.4 58 44 H A E -J 44 0C 0 -14,-1.1 -14,-2.8 -2,-0.2 2,-0.3 -0.911 25.2-116.8-176.1-178.3 14.6 1.0 15.2 59 45 H S E -JL 43 67C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.6 -0.989 15.1-121.7-144.7 151.2 13.8 4.6 16.0 60 46 H L E + L 0 66C 0 -18,-1.8 86,-2.1 -2,-0.3 6,-0.2 -0.756 28.8 169.8 -91.2 122.4 14.3 8.1 14.6 61 47 H I - 0 0 24 4,-2.8 2,-0.3 -2,-0.6 5,-0.2 0.541 69.0 -11.1-114.8 -5.3 16.1 10.4 17.0 62 48 H S S S- 0 0 40 3,-1.1 3,-0.4 85,-0.1 -1,-0.2 -0.905 90.5 -76.0-163.7-166.7 16.8 13.4 14.7 63 49 H D S S+ 0 0 78 -2,-0.3 74,-2.1 1,-0.2 3,-0.1 0.665 129.5 25.5 -81.0 -10.0 16.7 14.0 10.9 64 50 H R S S+ 0 0 17 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.327 107.3 79.4-128.2 12.4 19.8 12.0 10.3 65 51 H W E - M 0 132C 8 -3,-0.4 -4,-2.8 67,-0.2 -3,-1.1 -0.994 48.3-171.1-135.0 131.0 20.2 9.5 13.2 66 52 H V E -LM 60 131C 0 65,-2.4 65,-2.6 -2,-0.4 2,-0.4 -0.934 12.5-147.9-119.0 137.3 18.5 6.2 13.8 67 53 H L E +LM 59 130C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.3 -0.864 30.5 145.0-107.2 137.9 18.8 4.2 17.1 68 54 H T E - M 0 129C 0 61,-2.4 61,-2.3 -2,-0.4 2,-0.4 -0.877 49.1 -72.9-153.4-175.9 18.7 0.4 17.2 69 55 H A >> - 0 0 0 -12,-0.4 3,-1.5 59,-0.3 4,-0.5 -0.745 32.2-134.6 -86.7 139.2 20.0 -2.7 18.9 70 56 H A H >> S+ 0 0 0 -2,-0.4 4,-2.9 1,-0.3 3,-1.6 0.893 104.2 61.7 -59.1 -37.6 23.6 -3.8 18.3 71 57 H H H 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 175,-0.0 0.695 90.0 68.3 -67.9 -15.7 22.6 -7.4 17.9 72 58 H b H <4 S+ 0 0 2 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.757 117.2 24.2 -68.9 -25.9 20.4 -6.5 14.8 73 59 H L H << S+ 0 0 0 -3,-1.6 9,-2.6 -4,-0.5 2,-0.5 0.790 130.5 35.1-104.6 -40.9 23.6 -5.7 12.9 74 60 H L E < +P 81 0D 37 -4,-2.9 7,-0.2 7,-0.2 -1,-0.2 -0.936 57.5 135.8-128.6 110.9 26.3 -7.8 14.7 75 60AH Y E > > -P 80 0D 52 5,-3.6 3,-3.0 -2,-0.5 5,-1.2 -0.513 24.0-172.8-151.1 79.3 25.7 -11.3 16.2 76 60BH P G > 5S+ 0 0 43 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 0.793 79.6 68.8 -47.1 -38.9 28.4 -13.8 15.4 77 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.689 111.4 35.9 -58.4 -10.8 26.7 -16.9 16.9 78 60DH W G < 5S- 0 0 174 -3,-3.0 3,-0.1 2,-0.1 0, 0.0 0.167 118.2-110.7-118.8 14.0 24.2 -16.5 14.0 79 60EH D T < 5 + 0 0 158 -3,-2.5 2,-0.6 1,-0.2 -5,-0.0 0.950 66.0 157.5 50.3 50.4 26.8 -15.4 11.5 80 60FH K E < +P 75 0D 42 -5,-1.2 -5,-3.6 2,-0.0 -1,-0.2 -0.930 6.7 138.7-110.6 117.5 25.2 -12.0 11.6 81 60GH N E -P 74 0D 119 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.767 27.1-171.1-150.0 98.9 27.3 -9.1 10.5 82 60HH F - 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