==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING/HYDROLASE INHIBITOR 18-JUN-08 3DHK . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 286 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12583.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 61.5 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 27.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 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 . 21 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.4 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 1BL A 0 0 118 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.5 13.1 21.2 20.1 2 1AL D > + 0 0 88 144,-0.1 3,-1.2 2,-0.0 145,-0.1 0.201 360.0 138.3-114.8 18.1 9.9 19.5 18.9 3 1 L a T 3 + 0 0 35 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.238 66.7 22.2 -56.9 153.2 10.9 15.9 19.6 4 2 L G T 3 S+ 0 0 0 141,-2.6 236,-2.1 235,-0.2 2,-0.6 0.493 90.8 111.7 76.9 -0.0 8.2 13.7 21.1 5 3 L L < - 0 0 32 -3,-1.2 -1,-0.2 140,-0.3 234,-0.1 -0.959 61.8-142.8-111.2 107.3 5.2 15.7 19.9 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.578 6.7-139.6 -79.2 129.6 3.3 13.8 17.3 7 5 L P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.821 103.8 44.4 -50.9 -36.7 1.8 15.8 14.5 8 6 L L T 3 5S+ 0 0 29 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.458 130.2 16.4 -95.1 -1.4 -1.4 13.8 14.5 9 7 L F T X>>S+ 0 0 15 -3,-1.5 5,-2.7 29,-0.1 3,-1.9 0.437 128.8 28.4-130.2 -87.0 -1.9 13.8 18.3 10 8 L E G >45S+ 0 0 33 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.872 120.5 54.7 -50.1 -44.5 -0.0 16.2 20.6 11 9 L K G 34 - 0 0 7 -2,-0.4 3,-0.7 1,-0.1 4,-0.4 -0.387 36.3 -96.9 -79.7 166.7 -4.5 8.2 21.1 17 14AL K T 3 S+ 0 0 172 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.675 114.2 21.8 -57.6 -23.0 -6.7 5.3 22.3 18 14BL T T >> S+ 0 0 41 2,-0.1 3,-0.9 1,-0.1 4,-0.9 0.418 84.2 102.7-133.5 11.0 -4.4 4.0 25.1 19 14CL E H <> S+ 0 0 12 -3,-0.7 4,-1.9 1,-0.2 3,-0.4 0.829 78.6 66.2 -65.9 -21.3 -2.0 6.7 26.2 20 14DL R H 3> S+ 0 0 123 -4,-0.4 4,-3.1 1,-0.2 -1,-0.2 0.896 90.2 63.7 -68.0 -29.8 -4.2 7.3 29.2 21 14EL E H <> S+ 0 0 60 -3,-0.9 4,-0.8 2,-0.2 -1,-0.2 0.898 105.0 47.4 -52.4 -40.3 -3.3 3.8 30.4 22 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.4 4,-0.6 0.968 111.2 48.7 -68.4 -50.8 0.3 5.1 30.6 23 14GL L H >< S+ 0 0 72 -4,-1.9 3,-2.0 1,-0.3 -2,-0.2 0.931 107.7 55.2 -50.5 -51.2 -0.6 8.3 32.5 24 14HL E H 3< S+ 0 0 122 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.744 103.9 55.5 -62.0 -19.3 -2.7 6.4 35.0 25 14IL S H << S+ 0 0 16 -3,-1.1 2,-1.6 -4,-0.8 -1,-0.3 0.607 82.7 89.0 -86.7 -10.7 0.3 4.2 35.9 26 14JL Y << 0 0 28 -3,-2.0 -1,-0.1 -4,-0.6 136,-0.1 -0.611 360.0 360.0 -87.4 80.2 2.5 7.2 36.7 27 14KL I 0 0 166 -2,-1.6 -2,-0.1 0, 0.0 135,-0.0 -0.260 360.0 360.0-103.9 360.0 1.4 7.2 40.3 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,-0.5 0.000 360.0 360.0 360.0 129.6 4.5 -8.0 19.1 30 17 H V B -A 220 0A 7 190,-3.2 190,-1.4 1,-0.2 143,-0.1 -0.797 360.0 -4.5 -97.8 129.7 2.4 -10.5 21.1 31 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.5 187,-0.2 0.810 101.6 126.0 67.1 30.0 -1.1 -9.6 22.4 32 19 H G - 0 0 27 -3,-0.5 2,-0.3 152,-0.1 152,-0.2 -0.128 52.5-124.4 -96.5-163.4 -0.8 -6.1 21.1 33 20 H S E -B 183 0B 62 150,-2.7 150,-2.4 -2,-0.1 2,-0.1 -0.933 35.0 -73.7-141.3 169.9 -3.2 -4.2 18.8 34 21 H D E -B 182 0B 106 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.431 53.1-117.2 -64.3 137.7 -3.0 -2.4 15.5 35 22 H A - 0 0 6 146,-3.2 2,-0.2 59,-0.1 -1,-0.1 -0.317 25.3-116.5 -65.5 153.7 -1.3 1.0 15.8 36 23 H E > - 0 0 39 1,-0.1 3,-1.8 2,-0.0 4,-0.3 -0.549 45.9 -83.6 -79.5 158.5 -3.3 4.1 15.0 37 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.362 116.7 6.3 -61.7 130.5 -2.1 6.2 12.0 38 25 H G T 3 S+ 0 0 11 -2,-0.2 -30,-0.3 2,-0.1 -1,-0.3 0.623 92.6 125.1 76.2 4.0 0.6 8.5 13.1 39 26 H M S < S+ 0 0 7 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.751 83.3 22.4 -70.2 -26.3 0.7 6.9 16.6 40 27 H S > + 0 0 11 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.514 69.3 165.0-137.7 67.8 4.4 6.1 16.5 41 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.0 0, 0.0 51,-0.2 0.546 74.3 61.0 -75.8 -5.3 6.0 8.5 13.9 42 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.419 77.2 124.2 -88.3 -5.3 9.5 7.8 15.1 43 30 H Q E < -J 59 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.360 42.3-169.5 -59.3 131.5 9.1 4.1 14.2 44 31 H V E -JK 58 91C 0 14,-2.6 14,-1.2 47,-0.2 2,-0.5 -0.970 13.9-146.8-126.6 141.5 11.7 2.9 11.8 45 32 H M E -JK 57 90C 0 45,-2.6 45,-2.6 -2,-0.4 2,-0.6 -0.938 9.4-146.3-104.3 123.3 11.9 -0.4 9.9 46 33 H L E -JK 56 89C 1 10,-3.1 9,-3.2 -2,-0.5 10,-1.7 -0.858 26.2-166.5 -84.4 119.4 15.4 -1.9 9.2 47 34 H F E -JK 54 88C 0 41,-2.5 41,-2.2 -2,-0.6 2,-0.3 -0.948 19.0-132.9-121.2 126.4 15.0 -3.6 5.8 48 35 H R E > -JK 53 87C 83 5,-3.1 5,-1.1 -2,-0.4 39,-0.2 -0.605 11.7-150.1 -77.1 131.9 17.3 -6.1 4.1 49 36 H K T 5S+ 0 0 71 37,-1.9 3,-0.3 -2,-0.3 -1,-0.1 0.877 78.6 49.2 -72.5 -39.2 18.0 -5.2 0.5 50 36AH S T 5S+ 0 0 105 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.859 121.6 20.1-153.6 109.8 18.5 -8.7 -0.8 51 37 H P T 5S- 0 0 76 0, 0.0 2,-0.7 0, 0.0 -1,-0.5 0.609 103.3-124.3 -75.1 157.8 16.5 -10.7 -0.1 52 38 H Q T 5 + 0 0 70 -3,-0.3 230,-0.3 -2,-0.2 2,-0.3 -0.581 58.9 127.8 -77.2 113.6 13.9 -8.0 0.7 53 39 H E E < -J 48 0C 64 -5,-1.1 -5,-3.1 -2,-0.7 2,-0.2 -0.995 63.3 -87.9-160.0 157.0 12.8 -8.7 4.2 54 40 H L E +J 47 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.518 36.7 173.4 -67.5 141.7 12.3 -7.1 7.6 55 41 H L E - 0 0 25 -9,-3.2 2,-0.3 1,-0.5 -8,-0.2 0.670 55.9 -37.2-112.9 -42.5 15.4 -7.2 9.8 56 42 H b E -J 46 0C 2 -10,-1.7 -10,-3.1 169,-0.1 -1,-0.5 -0.981 52.9 -96.3-167.9 169.9 14.5 -5.2 12.8 57 43 H G E +J 45 0C 2 169,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.446 40.8 165.0 -91.9 174.4 12.8 -2.2 14.3 58 44 H A E -J 44 0C 0 -14,-1.2 -14,-2.6 -2,-0.2 2,-0.3 -0.911 24.8-117.3-174.3 177.4 14.5 1.0 15.1 59 45 H S E -JL 43 67C 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.6 -0.980 13.8-122.8-142.1 150.2 13.7 4.7 16.0 60 46 H L E + L 0 66C 0 -18,-2.0 86,-2.4 -2,-0.3 6,-0.2 -0.787 29.9 167.3 -90.9 117.5 14.1 8.2 14.6 61 47 H I - 0 0 24 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.514 68.8 -10.8-111.5 -4.8 15.9 10.4 17.0 62 48 H S S S- 0 0 37 3,-1.1 -1,-0.2 85,-0.1 3,-0.2 -0.961 89.4 -74.4-169.6-174.2 16.7 13.3 14.6 63 49 H D S S+ 0 0 79 -2,-0.3 74,-1.9 1,-0.2 72,-0.1 0.758 129.8 19.3 -73.3 -14.1 16.6 14.1 10.9 64 50 H R S S+ 0 0 15 72,-0.2 69,-2.4 1,-0.1 2,-0.4 0.413 107.5 81.7-130.6 9.8 19.6 12.0 10.3 65 51 H W E - M 0 132C 11 67,-0.2 -4,-2.4 -3,-0.2 -3,-1.1 -0.973 48.6-171.0-122.3 133.9 20.1 9.6 13.2 66 52 H V E -LM 60 131C 0 65,-2.3 65,-2.5 -2,-0.4 2,-0.4 -0.935 12.0-148.7-119.6 136.9 18.4 6.2 13.8 67 53 H L E +LM 59 130C 0 -8,-2.7 -8,-2.2 -2,-0.4 2,-0.3 -0.875 29.4 146.9-106.3 137.0 18.7 4.3 17.0 68 54 H T E - M 0 129C 0 61,-2.7 61,-2.2 -2,-0.4 2,-0.4 -0.862 49.2 -72.5-151.3-171.7 18.5 0.5 17.2 69 55 H A > - 0 0 0 -12,-0.4 3,-1.8 -2,-0.3 4,-0.4 -0.759 33.6-134.4 -88.7 138.5 19.8 -2.7 18.9 70 56 H A G >> S+ 0 0 0 -2,-0.4 3,-2.5 1,-0.3 4,-2.5 0.877 105.3 63.7 -57.0 -38.7 23.4 -3.7 18.3 71 57 H H G 34 S+ 0 0 13 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.645 89.2 68.9 -66.1 -13.4 22.3 -7.3 17.8 72 58 H b G <4 S+ 0 0 1 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.665 116.4 24.1 -71.0 -19.2 20.2 -6.1 14.8 73 59 H L T <4 S+ 0 0 1 -3,-2.5 9,-3.0 -4,-0.4 2,-0.4 0.735 130.3 33.7-116.6 -29.6 23.5 -5.5 13.0 74 60 H L E < +P 81 0D 31 -4,-2.5 -1,-0.3 7,-0.2 7,-0.3 -0.936 55.5 137.5-139.3 108.7 26.0 -7.7 14.8 75 60AH Y E > > -P 80 0D 50 5,-3.8 3,-2.3 -2,-0.4 5,-2.2 -0.607 21.9-175.0-150.6 83.6 25.3 -11.2 16.2 76 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.802 79.7 66.5 -56.0 -35.4 28.1 -13.7 15.4 77 60CH P G 3 5S+ 0 0 74 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.806 111.6 38.6 -57.6 -19.8 26.4 -16.7 16.9 78 60DH W G < 5S- 0 0 180 -3,-2.3 3,-0.1 2,-0.2 -3,-0.0 0.182 118.5-112.1-109.4 15.1 23.8 -16.3 14.1 79 60EH D T < 5 + 0 0 155 -3,-2.2 2,-0.6 1,-0.2 0, 0.0 0.867 67.9 150.6 58.1 34.3 26.4 -15.3 11.5 80 60FH K E < +P 75 0D 39 -5,-2.2 -5,-3.8 2,-0.0 -1,-0.2 -0.897 5.9 139.8-105.8 123.0 24.9 -11.8 11.5 81 60GH N E -P 74 0D 121 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.2 -0.649 28.6-170.0-152.9 90.4 27.2 -8.9 10.7 82 60HH F - 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