==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING/HYDROLASE INHIBITOR 10-SEP-08 3EGK . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE,M.MUENZEL . 285 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12346.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 61.1 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 . 33 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.1 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 1 0 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 1CL E > 0 0 93 0, 0.0 3,-0.5 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0-164.8 15.1 18.2 19.2 2 1BL A T 3 + 0 0 90 1,-0.2 145,-0.0 145,-0.0 0, 0.0 0.727 360.0 38.7 -70.5 -20.1 13.2 21.1 20.5 3 1AL D T > S+ 0 0 69 143,-0.1 3,-1.1 2,-0.0 -1,-0.2 0.261 86.8 129.3-114.8 9.2 10.1 19.5 18.9 4 1 L a T < + 0 0 9 -3,-0.5 142,-0.2 1,-0.2 143,-0.1 -0.236 65.5 25.7 -60.1 154.9 10.8 15.8 19.6 5 2 L G T 3 S+ 0 0 0 140,-2.5 234,-1.7 1,-0.2 2,-0.6 0.477 89.1 112.6 79.5 0.3 8.2 13.6 21.2 6 3 L L < - 0 0 28 -3,-1.1 -1,-0.2 139,-0.3 232,-0.1 -0.901 59.4-143.4-107.3 110.6 5.2 15.6 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-3.2 1,-0.2 3,-0.8 -0.557 4.2-145.4 -80.2 135.9 3.0 13.8 17.4 8 5 L P T 3 5S+ 0 0 21 0, 0.0 -1,-0.2 0, 0.0 133,-0.1 0.851 101.2 45.3 -62.4 -35.3 1.5 15.9 14.6 9 6 L L T 3 5S+ 0 0 32 132,-0.5 30,-0.1 29,-0.3 -2,-0.1 0.569 132.2 14.9 -90.3 -1.8 -1.7 13.8 14.5 10 7 L F T X>>S+ 0 0 13 -3,-0.8 5,-3.1 28,-0.1 3,-1.4 0.471 130.1 27.4-127.5 -85.2 -2.1 13.7 18.3 11 8 L E G >45S+ 0 0 29 1,-0.3 3,-1.0 3,-0.3 -5,-0.1 0.896 121.7 52.1 -52.3 -49.2 -0.2 16.0 20.6 12 9 L K G 34 - 0 0 5 -2,-0.4 3,-0.5 1,-0.1 4,-0.4 -0.278 36.8 -95.4 -77.9 178.1 -4.7 8.1 21.0 18 14AL K T 3 S+ 0 0 85 1,-0.2 4,-0.1 2,-0.1 -1,-0.1 0.713 113.3 24.9 -73.8 -15.3 -6.8 5.2 22.3 19 14BL T T >> S+ 0 0 45 2,-0.1 4,-0.9 1,-0.1 3,-0.5 0.399 84.4 101.4-129.3 11.0 -4.5 3.8 25.1 20 14CL E H X> S+ 0 0 11 -3,-0.5 4,-1.9 1,-0.2 3,-0.9 0.878 79.4 62.4 -66.8 -33.3 -2.2 6.6 26.2 21 14DL R H 3> S+ 0 0 148 -4,-0.4 4,-2.8 1,-0.3 -1,-0.2 0.901 94.0 63.6 -54.8 -38.7 -4.3 7.2 29.3 22 14EL E H <> S+ 0 0 48 -3,-0.5 4,-0.8 2,-0.2 -1,-0.3 0.875 105.6 45.6 -53.7 -36.1 -3.5 3.6 30.4 23 14FL L H XX S+ 0 0 1 -3,-0.9 3,-2.0 -4,-0.9 4,-0.9 0.994 110.9 51.2 -69.5 -56.7 0.1 4.8 30.6 24 14GL L H >< S+ 0 0 67 -4,-1.9 3,-0.7 1,-0.3 -2,-0.2 0.806 105.3 59.3 -39.5 -40.6 -0.8 8.0 32.5 25 14HL E H 3< S+ 0 0 144 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.781 101.5 51.3 -73.7 -23.3 -2.7 5.9 34.9 26 14IL S H << 0 0 26 -3,-2.0 -1,-0.3 -4,-0.8 -2,-0.2 0.646 360.0 360.0 -81.3 -17.5 0.2 3.8 36.0 27 14JL Y << 0 0 50 -4,-0.9 -2,-0.1 -3,-0.7 -3,-0.1 0.685 360.0 360.0 -79.2 360.0 2.3 6.9 36.6 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,-0.7 0, 0.0 191,-0.2 0.000 360.0 360.0 360.0 -28.7 3.4 -7.3 19.5 30 17 H V B -A 219 0A 6 189,-2.2 189,-1.1 1,-0.1 143,-0.1 -0.950 360.0 -4.3 -99.1 99.3 2.3 -10.6 21.0 31 18 H E S S+ 0 0 118 -2,-0.7 186,-0.2 141,-0.3 2,-0.1 0.916 101.8 145.6 41.5 78.6 -1.3 -9.3 21.6 32 19 H G - 0 0 29 150,-0.2 2,-0.3 186,-0.1 151,-0.2 0.233 45.7-117.8 94.7 128.1 -0.8 -6.5 20.6 33 20 H S E -B 182 0B 60 149,-1.4 149,-2.7 -2,-0.1 2,-0.1 -0.974 34.7 -91.5-139.0 153.0 -3.2 -4.2 18.8 34 21 H D E -B 181 0B 105 -2,-0.3 147,-0.2 147,-0.2 146,-0.1 -0.367 52.5-112.8 -54.8 136.5 -3.0 -2.6 15.3 35 22 H A - 0 0 12 145,-3.5 2,-0.3 59,-0.2 -1,-0.1 -0.218 23.0-114.7 -66.2 167.0 -1.4 0.8 15.6 36 23 H E > - 0 0 67 1,-0.1 3,-2.2 0, 0.0 4,-0.3 -0.746 47.7 -86.0 -91.2 149.9 -3.3 4.1 15.0 37 24 H I T 3 S+ 0 0 87 -2,-0.3 -1,-0.1 1,-0.3 57,-0.1 -0.348 114.6 2.7 -61.1 138.4 -2.1 6.1 12.0 38 25 H G T 3 S+ 0 0 12 2,-0.1 -29,-0.3 104,-0.1 -1,-0.3 0.654 92.6 129.8 55.7 19.2 0.8 8.4 13.0 39 26 H M S < S+ 0 0 8 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.798 83.3 21.6 -73.4 -24.7 0.7 6.9 16.6 40 27 H S S > S+ 0 0 13 -4,-0.3 3,-1.7 102,-0.1 -1,-0.3 -0.647 70.0 168.9-139.7 77.3 4.4 6.2 16.5 41 28 H P T 3 S+ 0 0 0 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.609 76.7 60.0 -74.1 -7.0 6.0 8.5 13.9 42 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.8 103,-0.1 2,-0.4 0.511 75.1 119.9 -92.9 -1.8 9.4 7.7 15.1 43 30 H Q E < -J 59 0C 3 -3,-1.7 49,-0.9 16,-0.2 50,-0.5 -0.513 44.8-169.7 -71.7 123.3 9.1 4.0 14.4 44 31 H V E -JK 58 91C 0 14,-2.4 14,-1.2 -2,-0.4 2,-0.5 -0.796 13.4-140.7-109.9 152.9 11.7 2.9 11.9 45 32 H M E -JK 57 90C 0 45,-1.8 45,-2.2 -2,-0.3 2,-0.8 -0.982 7.1-144.2-118.9 125.9 12.0 -0.4 9.9 46 33 H L E -JK 56 89C 0 10,-2.7 9,-3.2 -2,-0.5 10,-1.2 -0.800 29.1-170.0 -81.3 104.9 15.4 -2.1 9.3 47 34 H F E -JK 54 88C 0 41,-2.4 41,-2.3 -2,-0.8 2,-0.4 -0.899 19.8-135.7-112.7 132.8 14.9 -3.6 5.8 48 35 H R E > -JK 53 87C 88 5,-2.8 5,-1.1 -2,-0.4 39,-0.2 -0.705 9.5-149.3 -81.2 125.3 17.2 -6.1 4.0 49 36 H K T > 5S+ 0 0 76 37,-1.5 3,-0.8 -2,-0.4 -1,-0.1 0.914 79.8 47.1 -66.1 -44.1 17.8 -5.2 0.3 50 36AH S T 3 5S+ 0 0 105 1,-0.5 -1,-0.3 36,-0.3 2,-0.1 -0.910 122.5 21.4-149.1 122.0 18.3 -8.8 -0.9 51 37 H P T 3 5S- 0 0 83 0, 0.0 -1,-0.5 0, 0.0 -3,-0.2 0.385 104.5-130.0 -74.7 127.8 16.4 -10.8 -0.1 52 38 H Q T < 5 + 0 0 68 -3,-0.8 229,-0.5 -5,-0.1 2,-0.3 -0.185 55.3 134.6 -42.9 109.9 14.0 -7.9 0.6 53 39 H E E < -J 48 0C 68 -5,-1.1 -5,-2.8 227,-0.1 2,-0.3 -0.995 61.3 -87.1-163.0 157.9 12.8 -8.6 4.1 54 40 H L E +J 47 0C 37 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.584 40.4 171.5 -75.2 137.1 12.1 -7.2 7.5 55 41 H L E - 0 0 22 -9,-3.2 2,-0.3 1,-0.4 -8,-0.2 0.728 52.0 -42.2-111.1 -45.0 15.2 -7.3 9.7 56 42 H b E -J 46 0C 4 -10,-1.2 -10,-2.7 168,-0.1 -1,-0.4 -0.979 54.8 -89.8-174.8 171.9 14.5 -5.4 12.9 57 43 H G E +J 45 0C 2 168,-4.0 12,-0.4 -2,-0.3 2,-0.3 -0.422 39.2 166.6 -92.7 174.0 12.9 -2.3 14.4 58 44 H A E -J 44 0C 0 -14,-1.2 -14,-2.4 -2,-0.1 2,-0.3 -0.925 23.5-123.8-170.2 179.0 14.6 1.0 15.1 59 45 H S E -JL 43 67C 0 8,-2.3 8,-3.0 -2,-0.3 2,-0.6 -0.972 14.5-124.2-140.4 152.6 13.7 4.6 16.0 60 46 H L E + L 0 66C 0 -18,-1.8 86,-1.7 -2,-0.3 6,-0.3 -0.860 29.5 167.9 -97.1 122.0 14.3 8.1 14.6 61 47 H I - 0 0 13 4,-2.9 2,-0.3 -2,-0.6 5,-0.2 0.394 69.0 -4.2-115.9 0.8 16.0 10.4 17.1 62 48 H S S S- 0 0 19 3,-1.1 3,-0.4 85,-0.1 -1,-0.2 -0.940 88.7 -80.1-172.7 176.6 16.8 13.2 14.7 63 49 H D S S+ 0 0 69 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.775 130.5 22.4 -65.7 -23.5 16.6 14.1 11.0 64 50 H R S S+ 0 0 24 72,-0.2 69,-1.6 1,-0.1 2,-0.4 0.266 109.8 82.1-127.8 16.0 19.7 12.1 10.4 65 51 H W E - M 0 132C 21 -3,-0.4 -4,-2.9 67,-0.2 -3,-1.1 -0.984 46.5-175.5-129.5 129.5 20.0 9.6 13.3 66 52 H V E -LM 60 131C 0 65,-1.7 65,-2.2 -2,-0.4 2,-0.4 -0.926 15.7-146.6-114.2 138.5 18.2 6.3 13.8 67 53 H L E +LM 59 130C 0 -8,-3.0 -8,-2.3 -2,-0.4 2,-0.2 -0.911 30.4 150.9-107.5 133.4 18.6 4.3 17.1 68 54 H T E - M 0 129C 0 61,-3.1 61,-2.2 -2,-0.4 2,-0.4 -0.828 46.8 -78.8-148.6-174.8 18.6 0.4 17.0 69 55 H A > - 0 0 0 -12,-0.4 3,-2.6 59,-0.3 4,-0.3 -0.842 29.7-134.9 -98.1 131.2 19.9 -2.7 18.8 70 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-2.4 0.850 104.2 63.0 -48.1 -44.5 23.5 -3.8 18.2 71 57 H H G 34 S+ 0 0 17 1,-0.3 -1,-0.3 2,-0.2 175,-0.0 0.624 91.1 67.6 -59.3 -17.5 22.4 -7.4 17.8 72 58 H b G <4 S+ 0 0 0 -3,-2.6 -1,-0.3 1,-0.1 -2,-0.2 0.637 117.4 22.4 -76.1 -17.4 20.3 -6.4 14.8 73 59 H L T <4 S+ 0 0 0 -3,-2.4 9,-2.8 -4,-0.3 2,-0.4 0.649 132.4 33.7-115.3 -34.0 23.5 -5.7 12.8 74 60 H L E < +P 81 0D 34 -4,-2.6 -1,-0.2 7,-0.2 7,-0.2 -0.936 57.5 133.5-138.3 112.1 26.1 -7.7 14.7 75 60AH Y E > > -P 80 0D 47 5,-2.9 3,-2.6 -2,-0.4 5,-0.7 -0.482 26.5-169.9-159.1 76.9 25.5 -11.1 16.3 76 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.778 78.1 71.3 -43.4 -43.9 28.2 -13.6 15.5 77 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.731 108.7 36.9 -51.6 -17.7 26.4 -16.7 17.0 78 60DH W G < 5S- 0 0 181 -3,-2.6 0, 0.0 2,-0.1 0, 0.0 0.106 120.4-104.3-119.9 24.0 23.9 -16.5 14.1 79 60EH D T < 5S+ 0 0 163 -3,-2.8 2,-0.5 1,-0.2 -5,-0.0 0.944 71.1 148.6 55.7 51.6 26.4 -15.5 11.4 80 60FH K E < +P 75 0D 37 -5,-0.7 -5,-2.9 2,-0.0 -1,-0.2 -0.954 8.9 139.3-123.6 120.3 25.1 -11.9 11.4 81 60GH N E -P 74 0D 125 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.512 28.2-170.3-151.3 76.6 27.4 -8.9 10.6 82 60HH F - 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