==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-JUN-11 3SHA . 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) . 13041.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 61.7 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 26.9 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 . 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.1 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 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 94 0, 0.0 3,-2.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0-123.0 -15.2 19.1 -18.0 2 1BL A T 3 + 0 0 84 1,-0.3 146,-0.0 146,-0.0 0, 0.0 0.713 360.0 51.7 -61.5 -18.3 -13.3 21.6 -20.1 3 1AL D T > S+ 0 0 71 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.291 82.1 136.5-102.8 8.3 -10.2 20.0 -18.7 4 1 L a T < + 0 0 24 -3,-2.0 143,-0.2 1,-0.2 144,-0.1 -0.160 65.5 18.0 -58.2 148.6 -11.1 16.4 -19.5 5 2 L G T 3 S+ 0 0 0 141,-2.7 237,-2.1 1,-0.2 2,-0.6 0.548 91.5 114.0 72.3 8.3 -8.5 14.1 -21.0 6 3 L L < - 0 0 32 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.947 61.3-141.8-112.2 109.4 -5.5 16.2 -19.9 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.5 -0.525 6.5-139.0 -79.4 131.4 -3.5 14.2 -17.2 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.849 104.1 42.5 -54.1 -36.2 -2.0 16.2 -14.3 9 6 L L T 3 5S+ 0 0 29 133,-0.4 31,-0.1 30,-0.3 -2,-0.1 0.446 130.3 19.0 -95.1 2.2 1.2 14.2 -14.5 10 7 L F T X>>S+ 0 0 15 -3,-1.5 5,-2.5 29,-0.1 3,-1.5 0.424 127.9 25.5-130.4 -88.7 1.6 14.2 -18.2 11 8 L E G >45S+ 0 0 31 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.874 120.1 56.3 -52.1 -42.5 -0.2 16.6 -20.6 12 9 L K G 34> S+ 0 0 41 2,-0.1 3,-1.3 1,-0.1 4,-0.8 0.424 85.2 100.3-130.8 1.9 4.2 4.5 -25.0 20 14CL E H >> S+ 0 0 13 -3,-0.3 4,-1.9 1,-0.3 3,-0.7 0.830 78.7 66.5 -60.8 -27.9 1.8 7.2 -26.1 21 14DL R H 3> S+ 0 0 134 -4,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.848 91.6 62.9 -60.4 -31.8 4.1 7.8 -29.2 22 14EL E H <> S+ 0 0 49 -3,-1.3 4,-0.8 2,-0.2 -1,-0.2 0.861 104.5 47.1 -59.4 -37.5 3.1 4.3 -30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.2 -3,-0.7 4,-0.7 0.962 110.7 50.4 -68.5 -49.9 -0.5 5.5 -30.6 24 14GL L H >< S+ 0 0 85 -4,-1.9 3,-1.4 1,-0.3 -2,-0.2 0.900 106.7 55.8 -54.9 -42.7 0.4 8.7 -32.5 25 14HL E H 3< S+ 0 0 134 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.759 104.3 53.9 -64.7 -24.0 2.5 6.8 -35.0 26 14IL S H << S+ 0 0 17 -3,-1.2 2,-1.7 -4,-0.8 -1,-0.3 0.599 84.0 90.0 -84.9 -13.9 -0.5 4.6 -35.9 27 14JL Y << 0 0 26 -3,-1.4 -1,-0.1 -4,-0.7 135,-0.0 -0.610 360.0 360.0 -85.9 82.0 -2.8 7.6 -36.6 28 14KL I 0 0 173 -2,-1.7 -1,-0.1 0, 0.0 -2,-0.1 0.740 360.0 360.0 -95.3 360.0 -1.9 7.8 -40.3 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 0.000 360.0 360.0 360.0 126.1 -4.6 -7.6 -19.1 31 17 H V B -A 222 0A 9 191,-2.8 191,-1.4 1,-0.2 143,-0.1 -0.818 360.0 -0.1 -99.2 133.5 -2.4 -10.1 -21.0 32 18 H E S S+ 0 0 126 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.778 101.6 122.3 62.2 30.8 1.0 -9.2 -22.4 33 19 H G - 0 0 30 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.170 54.0-120.7 -99.0-159.7 0.8 -5.7 -21.1 34 20 H S E -B 185 0B 58 151,-2.1 151,-2.5 -2,-0.1 2,-0.2 -0.910 35.2 -76.0-140.5 166.1 3.1 -3.7 -18.8 35 21 H D E -B 184 0B 111 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.450 52.2-118.8 -62.5 133.0 2.9 -1.9 -15.5 36 22 H A - 0 0 6 147,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.362 25.8-115.0 -64.8 151.6 1.2 1.5 -15.8 37 23 H E > - 0 0 41 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.514 47.2 -80.5 -77.9 157.7 3.2 4.6 -14.9 38 24 H I T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.432 117.7 4.8 -60.9 128.4 2.0 6.6 -12.0 39 25 H G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.609 91.1 129.0 73.7 13.2 -0.9 8.9 -13.0 40 26 H M S < S+ 0 0 6 -3,-1.9 -2,-0.1 1,-0.3 -33,-0.1 0.811 82.6 21.7 -68.8 -32.0 -0.9 7.3 -16.5 41 27 H S S > S+ 0 0 12 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.603 70.0 167.2-136.1 70.1 -4.7 6.6 -16.4 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.600 75.5 61.5 -73.1 -7.4 -6.1 9.0 -13.8 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.424 77.0 123.8 -88.4 -3.1 -9.7 8.2 -15.0 44 30 H Q E < -J 60 0C 2 -3,-2.3 49,-1.0 16,-0.2 50,-0.4 -0.388 41.6-171.0 -61.8 131.8 -9.2 4.5 -14.1 45 31 H V E -JK 59 92C 0 14,-2.5 14,-1.3 47,-0.2 2,-0.5 -0.965 14.8-147.8-125.1 142.8 -11.9 3.3 -11.6 46 32 H M E -JK 58 91C 0 45,-2.5 45,-2.5 -2,-0.4 2,-0.6 -0.950 10.9-145.2-106.7 123.0 -12.1 -0.0 -9.7 47 33 H L E -JK 57 90C 0 10,-2.8 9,-3.1 -2,-0.5 10,-1.3 -0.815 26.2-166.9 -83.3 124.4 -15.5 -1.4 -9.0 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.5 -2,-0.6 2,-0.3 -0.954 17.9-132.6-125.3 131.6 -15.2 -3.1 -5.6 49 35 H R E > -JK 54 88C 83 5,-3.0 5,-0.9 -2,-0.4 39,-0.2 -0.639 10.6-146.6 -81.7 136.6 -17.6 -5.5 -3.9 50 36 H K T 5S+ 0 0 33 37,-2.4 3,-0.2 -2,-0.3 -1,-0.1 0.927 79.5 48.2 -68.3 -47.6 -18.3 -4.7 -0.3 51 36AH S T 5S+ 0 0 78 1,-0.4 -1,-0.3 36,-0.4 2,-0.1 -0.921 121.0 20.3-150.9 117.2 -18.7 -8.3 1.0 52 37 H P T 5S- 0 0 81 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.611 102.9-124.7 -70.3 153.8 -16.7 -10.2 0.3 53 38 H Q T 5 + 0 0 61 -3,-0.2 231,-0.3 -2,-0.1 2,-0.3 -0.558 58.1 130.5 -68.8 113.9 -14.2 -7.5 -0.5 54 39 H E E < -J 49 0C 66 -5,-0.9 -5,-3.0 -2,-0.6 2,-0.2 -0.989 62.3 -88.7-161.2 156.3 -13.1 -8.2 -4.0 55 40 H L E +J 48 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.528 36.9 174.6 -69.7 134.4 -12.5 -6.6 -7.4 56 41 H L E - 0 0 25 -9,-3.1 2,-0.3 1,-0.4 -8,-0.2 0.732 54.7 -40.7-107.1 -37.2 -15.6 -6.7 -9.6 57 42 H b E -J 47 0C 2 -10,-1.3 -10,-2.8 170,-0.1 -1,-0.4 -0.981 53.0 -93.1-174.7 169.1 -14.7 -4.7 -12.7 58 43 H G E +J 46 0C 2 170,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.517 40.7 165.6 -90.9 172.4 -12.9 -1.8 -14.2 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.934 25.2-118.7-171.3 177.6 -14.7 1.5 -15.0 60 45 H S E -JL 44 68C 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.6 -0.984 14.8-123.0-139.5 150.1 -13.8 5.1 -15.9 61 46 H L E + L 0 67C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.791 29.6 168.1 -91.0 121.7 -14.3 8.6 -14.4 62 47 H I - 0 0 19 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.521 68.2 -10.4-112.9 -6.8 -16.1 10.9 -16.8 63 48 H S S S- 0 0 33 3,-1.1 -1,-0.3 85,-0.1 3,-0.1 -0.932 87.0 -78.2-168.5-175.9 -16.9 13.8 -14.4 64 49 H D S S+ 0 0 74 -2,-0.3 74,-2.2 1,-0.2 72,-0.1 0.650 129.5 25.3 -72.9 -8.8 -16.8 14.5 -10.7 65 50 H R S S+ 0 0 69 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.442 108.8 77.9-131.5 -2.3 -20.0 12.6 -10.1 66 51 H W E - M 0 133C 9 67,-0.2 -4,-2.5 -3,-0.1 -3,-1.1 -0.943 47.3-172.6-125.4 133.6 -20.3 10.1 -13.0 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.5 -2,-0.4 2,-0.4 -0.961 12.7-149.8-121.0 134.4 -18.6 6.7 -13.6 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.3 -0.831 28.8 146.7-105.1 137.8 -18.9 4.7 -16.9 69 54 H T E - M 0 130C 0 61,-2.7 61,-2.3 -2,-0.4 2,-0.4 -0.866 49.4 -73.5-151.3-175.3 -18.7 0.9 -17.0 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.4 -0.741 33.7-132.6 -86.6 139.0 -20.0 -2.2 -18.8 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 3,-2.2 0.878 105.7 63.6 -54.8 -38.3 -23.6 -3.3 -18.1 72 57 H H G 34 S+ 0 0 12 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.669 90.0 67.8 -68.4 -11.9 -22.4 -6.9 -17.6 73 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.714 117.4 23.3 -71.2 -21.8 -20.4 -5.7 -14.6 74 59 H L T <4 S+ 0 0 2 -3,-2.2 9,-2.7 -4,-0.4 2,-0.4 0.694 130.6 32.3-115.4 -31.9 -23.7 -5.0 -12.9 75 60 H L E < +P 82 0D 29 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.952 55.6 137.9-139.0 113.4 -26.2 -7.2 -14.5 76 60AH Y E > > -P 81 0D 51 5,-2.8 3,-2.0 -2,-0.4 5,-1.9 -0.567 22.2-173.5-154.3 85.6 -25.7 -10.6 -16.1 77 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.765 79.5 69.2 -53.2 -35.7 -28.4 -13.1 -15.3 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.789 111.0 36.1 -56.0 -25.9 -26.7 -16.2 -16.8 79 60DH W G < 5S- 0 0 173 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.087 118.9-109.0-109.9 17.8 -24.2 -15.9 -13.9 80 60EH D T < 5 + 0 0 154 -3,-2.2 2,-0.6 1,-0.2 -5,-0.0 0.808 68.4 151.6 59.6 31.8 -26.7 -14.8 -11.3 81 60FH K E < +P 76 0D 41 -5,-1.9 -5,-2.8 2,-0.0 -1,-0.2 -0.845 6.4 139.6-100.6 121.9 -25.3 -11.3 -11.3 82 60GH N E -P 75 0D 124 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.523 29.1-168.8-157.2 82.6 -27.5 -8.4 -10.4 83 60HH F - 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