==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-OCT-11 3U9A . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13096.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.1 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 . 79 27.2 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 . 1 0.3 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 . 36 12.4 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 1 1 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 87 0, 0.0 3,-2.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 175.9 15.3 18.8 18.5 2 1BL A T 3 + 0 0 92 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.785 360.0 44.9 -55.6 -29.3 13.1 21.5 20.0 3 1AL D T > S+ 0 0 72 144,-0.0 3,-1.2 2,-0.0 -1,-0.3 0.259 83.7 140.7-103.3 11.8 10.0 19.8 18.7 4 1 L a T < + 0 0 19 -3,-2.0 143,-0.2 1,-0.2 144,-0.1 -0.135 64.5 15.4 -59.7 148.6 10.9 16.2 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.7 237,-2.0 236,-0.2 2,-0.6 0.553 91.2 114.4 71.0 10.0 8.3 13.8 21.0 6 3 L L < - 0 0 24 -3,-1.2 -1,-0.2 140,-0.3 235,-0.1 -0.948 61.1-141.3-113.9 109.8 5.3 15.9 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.4 -0.514 6.0-139.0 -78.7 132.4 3.3 13.9 17.3 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.847 104.2 42.7 -54.9 -37.5 1.8 15.9 14.4 9 6 L L T 3 5S+ 0 0 31 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.444 130.3 19.7 -93.9 0.7 -1.4 13.9 14.5 10 7 L F T X>>S+ 0 0 15 -3,-1.4 5,-2.4 29,-0.1 3,-1.6 0.409 127.9 24.9-129.4 -90.3 -1.8 13.9 18.3 11 8 L E G >45S+ 0 0 20 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.859 120.2 56.6 -50.8 -41.7 -0.0 16.3 20.6 12 9 L K G 34> S+ 0 0 49 2,-0.1 3,-1.3 1,-0.1 4,-0.8 0.398 85.2 101.2-129.9 3.6 -4.4 4.0 25.0 20 14CL E H >> S+ 0 0 12 -3,-0.4 4,-2.0 1,-0.3 3,-0.6 0.825 78.1 66.9 -62.1 -26.8 -2.0 6.8 26.2 21 14DL R H 3> S+ 0 0 41 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.852 91.6 62.7 -59.9 -33.0 -4.3 7.3 29.2 22 14EL E H <> S+ 0 0 51 -3,-1.3 4,-0.8 1,-0.2 -1,-0.2 0.881 105.2 46.4 -57.1 -39.4 -3.2 3.8 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-0.9 -3,-0.6 4,-0.7 0.950 111.2 50.2 -67.7 -48.7 0.3 5.1 30.6 24 14GL L H >< S+ 0 0 105 -4,-2.0 3,-1.4 1,-0.3 -2,-0.2 0.918 107.9 54.0 -57.5 -43.7 -0.7 8.3 32.5 25 14HL E H 3< S+ 0 0 146 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.754 104.0 55.8 -65.6 -23.7 -2.7 6.4 35.0 26 14IL S H << S+ 0 0 16 -3,-0.9 2,-1.9 -4,-0.8 -1,-0.3 0.649 83.5 89.8 -79.9 -16.2 0.3 4.2 35.8 27 14JL Y << 0 0 27 -3,-1.4 -1,-0.2 -4,-0.7 136,-0.1 -0.541 360.0 360.0 -86.8 77.4 2.5 7.2 36.7 28 14KL I 0 0 161 -2,-1.9 -2,-0.1 0, 0.0 -3,-0.1 -0.474 360.0 360.0 -74.0 360.0 1.5 7.3 40.4 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 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.9 4.6 -7.8 19.1 31 17 H V B -A 222 0A 9 191,-2.7 191,-1.3 1,-0.2 143,-0.1 -0.813 360.0 -1.4 -98.7 130.6 2.6 -10.4 21.0 32 18 H E S S+ 0 0 127 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.802 101.7 122.5 63.6 32.3 -0.9 -9.6 22.3 33 19 H G - 0 0 22 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.249 53.6-120.7-102.7-162.7 -0.8 -6.0 21.1 34 20 H S E -B 185 0B 77 151,-2.2 151,-2.4 -2,-0.1 2,-0.2 -0.886 35.7 -75.3-136.4 167.6 -3.1 -4.1 18.7 35 21 H D E -B 184 0B 110 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.437 52.7-118.7 -62.6 133.6 -2.9 -2.2 15.4 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.2 -1,-0.1 -0.383 25.4-115.0 -65.8 150.9 -1.3 1.2 15.8 37 23 H E > - 0 0 44 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.524 47.8 -80.5 -77.9 156.4 -3.3 4.3 14.9 38 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.403 117.3 4.3 -59.2 128.6 -2.1 6.3 12.0 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.624 90.8 128.6 72.7 13.7 0.8 8.6 13.1 40 26 H M S < S+ 0 0 4 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.808 83.4 22.2 -70.9 -29.4 0.8 7.0 16.6 41 27 H S > + 0 0 9 -4,-0.3 3,-2.5 1,-0.1 -1,-0.3 -0.558 69.6 166.3-137.0 68.3 4.5 6.3 16.5 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.586 75.4 61.3 -72.9 -6.5 6.0 8.7 13.9 43 29 H W T 3 S+ 0 0 1 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.447 76.9 120.1 -88.1 -5.1 9.5 8.0 15.1 44 30 H Q E < -J 60 0C 3 -3,-2.5 49,-1.0 16,-0.2 50,-0.4 -0.404 43.9-169.4 -67.8 135.2 9.2 4.3 14.2 45 31 H V E -JK 59 92C 0 14,-2.3 14,-1.3 47,-0.2 2,-0.5 -0.958 15.0-144.6-125.1 141.7 11.8 3.1 11.7 46 32 H M E -JK 58 91C 0 45,-2.5 45,-2.7 -2,-0.4 2,-0.6 -0.948 11.1-145.0-103.5 124.8 12.0 -0.2 9.8 47 33 H L E -JK 57 90C 0 10,-2.6 9,-3.2 -2,-0.5 10,-1.3 -0.804 26.3-165.1 -83.8 122.3 15.5 -1.6 9.2 48 34 H F E -JK 55 89C 0 41,-2.8 41,-2.2 -2,-0.6 2,-0.3 -0.947 17.0-134.5-123.2 127.5 15.2 -3.2 5.7 49 35 H R E > -JK 54 88C 83 5,-3.1 5,-1.1 -2,-0.4 39,-0.2 -0.595 11.1-146.9 -77.7 137.1 17.6 -5.7 4.1 50 36 H K E 5S+J 53 0C 35 37,-2.3 3,-0.3 -2,-0.3 -1,-0.1 0.891 78.1 50.8 -72.0 -43.2 18.3 -4.8 0.4 51 36AH S T 5S+ 0 0 81 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.901 121.3 18.1-152.7 116.1 18.7 -8.4 -0.8 52 37 H P T 5S- 0 0 83 0, 0.0 -1,-0.5 0, 0.0 2,-0.5 0.612 104.1-123.6 -73.5 153.9 16.7 -10.3 -0.3 53 38 H Q E 5 +J 50 0C 60 -3,-0.3 231,-0.3 -2,-0.1 2,-0.3 -0.509 58.3 129.6 -66.1 115.8 14.2 -7.6 0.5 54 39 H E E < -J 49 0C 71 -5,-1.1 -5,-3.1 -2,-0.5 2,-0.2 -0.988 62.4 -84.7-162.6 158.6 13.0 -8.3 4.0 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.505 37.7 173.0 -66.5 132.6 12.4 -6.8 7.5 56 41 H L E - 0 0 18 -9,-3.2 2,-0.3 1,-0.4 170,-0.2 0.739 55.5 -43.3-105.8 -36.8 15.6 -6.9 9.7 57 42 H b E -J 47 0C 2 -10,-1.3 -10,-2.6 170,-0.1 -1,-0.4 -0.974 53.1 -92.1-175.6 171.1 14.6 -4.9 12.8 58 43 H G E +J 46 0C 2 170,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.533 40.1 166.0 -95.2 174.0 12.9 -1.9 14.3 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.3 -2,-0.2 2,-0.3 -0.925 24.8-119.0-171.5 178.9 14.7 1.3 15.1 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.989 14.6-121.6-141.7 153.0 13.8 4.9 15.9 61 46 H L E + L 0 67C 0 -18,-2.1 86,-2.2 -2,-0.3 6,-0.2 -0.791 29.9 167.8 -94.9 122.1 14.2 8.4 14.5 62 47 H I - 0 0 14 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.521 68.9 -10.6-113.7 -8.0 16.0 10.8 17.0 63 48 H S S S- 0 0 29 3,-1.1 -1,-0.3 85,-0.1 3,-0.1 -0.928 86.9 -79.0-167.4-176.4 16.8 13.7 14.6 64 49 H D S S+ 0 0 52 -2,-0.3 74,-2.1 1,-0.2 3,-0.1 0.619 129.3 26.9 -72.3 -6.2 16.7 14.4 10.8 65 50 H R S S+ 0 0 116 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.468 108.8 75.4-131.3 -7.6 19.9 12.5 10.3 66 51 H W E - M 0 133C 6 67,-0.2 -4,-2.3 -3,-0.1 -3,-1.1 -0.930 47.8-172.4-124.5 136.3 20.2 9.9 13.1 67 52 H V E -LM 61 132C 0 65,-2.6 65,-2.4 -2,-0.4 2,-0.4 -0.973 13.0-148.6-124.7 135.4 18.5 6.6 13.8 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.824 28.7 147.9-104.3 138.5 18.8 4.5 17.0 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.4 -0.867 48.6 -74.4-150.4-175.7 18.6 0.7 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.2 4,-0.4 -0.736 33.9-132.5 -86.4 139.5 19.9 -2.4 18.9 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-2.0 0.868 105.3 63.1 -56.0 -37.8 23.5 -3.4 18.2 72 57 H H G 34 S+ 0 0 15 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.671 90.0 68.1 -68.7 -13.3 22.4 -7.0 17.7 73 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.723 117.4 23.7 -69.3 -22.3 20.3 -5.9 14.7 74 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.5 -4,-0.4 2,-0.4 0.700 131.0 32.9-113.6 -32.7 23.6 -5.1 13.0 75 60 H L E < +P 82 0D 33 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.943 56.4 137.5-137.6 112.8 26.2 -7.4 14.7 76 60AH Y E > > -P 81 0D 49 5,-2.8 3,-1.9 -2,-0.4 5,-1.8 -0.587 23.2-172.7-153.9 84.2 25.5 -10.8 16.1 77 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.754 79.4 68.3 -52.2 -35.1 28.3 -13.3 15.4 78 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.803 110.8 36.9 -56.8 -26.3 26.5 -16.4 16.8 79 60DH W G < 5S- 0 0 173 -3,-1.9 3,-0.1 2,-0.1 -3,-0.0 0.126 118.2-109.8-108.9 18.1 24.0 -16.0 13.9 80 60EH D T < 5 + 0 0 156 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.857 67.8 152.1 55.6 38.1 26.6 -14.9 11.3 81 60FH K E < +P 76 0D 43 -5,-1.8 -5,-2.8 2,-0.0 -1,-0.2 -0.889 5.7 139.2-104.1 122.3 25.1 -11.4 11.3 82 60GH N E -P 75 0D 124 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.513 29.4-168.4-159.0 81.5 27.4 -8.5 10.5 83 60HH F - 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