==== 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 BLOOD CLOTTING/HYDROLASE INHIBITOR 14-MAY-08 3D49 . 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) . 12749.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 60.8 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 27.6 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 . 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 . 20 7.0 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 . 26 9.1 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 1 0 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 0 115 0, 0.0 3,-1.7 0, 0.0 148,-0.0 0.000 360.0 360.0 360.0 125.9 15.3 17.7 19.1 2 1BL A T 3 + 0 0 100 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.823 360.0 29.5 -49.9 -42.5 13.4 20.9 20.0 3 1AL D T > S+ 0 0 60 144,-0.0 3,-1.3 3,-0.0 -1,-0.3 0.087 91.5 141.8-107.1 11.7 10.0 19.4 18.9 4 1 L a T < + 0 0 12 -3,-1.7 143,-0.2 1,-0.2 144,-0.1 -0.228 61.5 20.4 -56.5 150.8 10.9 15.8 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.8 236,-2.2 1,-0.2 2,-0.6 0.485 91.4 112.7 73.6 7.9 8.3 13.5 21.1 6 3 L L < - 0 0 34 -3,-1.3 -1,-0.2 140,-0.3 234,-0.1 -0.936 60.9-143.0-115.2 110.4 5.3 15.6 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.2 3,-1.6 -0.622 7.4-139.4 -83.4 133.2 3.3 13.7 17.4 8 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.2 0, 0.0 134,-0.1 0.811 103.8 43.3 -52.4 -37.9 1.8 15.7 14.5 9 6 L L T 3 5S+ 0 0 28 133,-0.4 31,-0.1 30,-0.3 -2,-0.1 0.441 130.4 18.6 -95.2 3.3 -1.5 13.6 14.6 10 7 L F T X >S+ 0 0 14 -3,-1.6 5,-2.3 29,-0.1 3,-1.7 0.406 128.1 25.2-135.6 -90.7 -1.8 13.6 18.4 11 8 L E G > 5S+ 0 0 33 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.852 120.2 56.5 -53.2 -37.5 -0.0 16.0 20.7 12 9 L K G 3 > S+ 0 0 42 2,-0.1 3,-1.3 1,-0.1 4,-0.9 0.512 85.6 100.2-128.4 4.8 -4.4 3.8 25.1 20 14CL E H 3> S+ 0 0 8 -3,-0.4 4,-2.1 1,-0.3 3,-0.3 0.820 79.8 64.3 -62.4 -25.2 -2.0 6.6 26.2 21 14DL R H 3> S+ 0 0 106 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.877 90.7 63.8 -72.9 -23.2 -4.1 7.1 29.3 22 14EL E H <> S+ 0 0 61 -3,-1.3 4,-0.9 1,-0.2 -1,-0.2 0.893 106.0 46.9 -55.2 -40.3 -3.3 3.6 30.5 23 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.3 4,-0.6 0.968 110.6 50.1 -67.4 -48.8 0.3 4.8 30.7 24 14GL L H >< S+ 0 0 78 -4,-2.1 3,-1.7 1,-0.3 -2,-0.2 0.921 107.8 54.7 -49.0 -47.7 -0.7 8.1 32.5 25 14HL E H 3< S+ 0 0 140 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.742 103.1 55.8 -66.3 -22.3 -2.7 6.1 35.0 26 14IL S H << S+ 0 0 20 -3,-1.1 2,-1.8 -4,-0.9 -1,-0.3 0.576 83.9 87.9 -82.0 -9.5 0.3 3.9 35.9 27 14JL Y << 0 0 29 -3,-1.7 -1,-0.2 -4,-0.6 136,-0.1 -0.528 360.0 360.0 -91.9 72.4 2.5 7.0 36.8 28 14KL I 0 0 175 -2,-1.8 -1,-0.2 0, 0.0 -2,-0.1 0.542 360.0 360.0 -90.6 360.0 1.3 7.0 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 132.6 4.3 -8.2 19.2 31 17 H V B -A 221 0A 11 190,-2.9 190,-1.4 1,-0.2 143,-0.1 -0.847 360.0 -1.9-100.9 126.5 2.2 -10.7 21.1 32 18 H E S S+ 0 0 119 -2,-0.5 -1,-0.2 141,-0.4 187,-0.2 0.777 101.2 127.7 63.5 32.4 -1.2 -9.8 22.3 33 19 H G - 0 0 27 -3,-0.4 2,-0.3 188,-0.1 152,-0.2 -0.182 52.5-122.4 -93.7-172.5 -0.9 -6.2 21.1 34 20 H S E -B 184 0B 63 150,-2.5 150,-2.2 -2,-0.1 2,-0.2 -0.864 35.0 -79.9-129.7 168.3 -3.3 -4.3 18.9 35 21 H D E -B 183 0B 106 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.508 52.5-116.4 -64.7 137.5 -3.0 -2.5 15.5 36 22 H A - 0 0 7 146,-3.1 2,-0.2 -2,-0.2 -1,-0.1 -0.348 24.5-114.6 -67.3 155.2 -1.4 0.9 15.8 37 23 H E > - 0 0 40 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.528 48.0 -82.8 -71.9 155.5 -3.4 4.1 15.0 38 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.406 116.6 5.0 -62.1 132.8 -2.1 6.1 12.0 39 25 H G T 3 S+ 0 0 12 2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.610 91.2 126.3 67.0 13.0 0.8 8.3 13.1 40 26 H M S < S+ 0 0 6 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.769 84.4 23.8 -71.7 -24.4 0.7 6.8 16.7 41 27 H S > + 0 0 13 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.565 69.9 165.1-138.1 66.8 4.5 6.0 16.5 42 28 H P T 3 S+ 0 0 1 0, 0.0 103,-2.0 0, 0.0 51,-0.2 0.593 75.5 61.0 -72.1 -4.7 6.0 8.4 13.9 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.4 103,-0.1 104,-0.1 0.507 76.8 120.8 -93.5 -4.1 9.5 7.6 15.2 44 30 H Q E < -J 60 0C 3 -3,-2.5 49,-0.9 16,-0.2 50,-0.4 -0.390 43.2-169.1 -68.7 135.7 9.2 3.9 14.3 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.1 47,-0.2 2,-0.5 -0.955 13.9-146.7-124.2 142.2 11.7 2.7 11.8 46 32 H M E -JK 58 91C 0 45,-2.5 45,-2.5 -2,-0.4 2,-0.6 -0.950 10.7-145.8-107.7 124.1 11.9 -0.6 9.9 47 33 H L E -JK 57 90C 2 10,-3.2 9,-3.3 -2,-0.5 10,-1.5 -0.834 25.4-162.5 -87.0 122.7 15.3 -2.1 9.2 48 34 H F E -JK 55 89C 0 41,-2.7 41,-2.3 -2,-0.6 2,-0.4 -0.956 18.0-132.5-122.7 126.6 15.0 -3.8 5.8 49 35 H R E > -JK 54 88C 86 5,-2.9 5,-1.2 -2,-0.4 39,-0.2 -0.655 14.4-151.3 -73.5 128.5 17.2 -6.4 4.2 50 36 H K E 5S+J 53 0C 61 37,-1.8 3,-0.5 -2,-0.4 -1,-0.1 0.804 77.4 46.7 -72.2 -36.4 18.0 -5.4 0.6 51 36AH S T 5S+ 0 0 95 1,-0.6 -1,-0.3 36,-0.4 2,-0.1 -0.817 124.8 19.2-159.4 108.9 18.4 -8.9 -0.8 52 37 H P T 5S- 0 0 81 0, 0.0 -1,-0.6 0, 0.0 2,-0.2 0.513 103.9-128.8 -74.4 144.5 16.5 -10.9 -0.0 53 38 H Q E 5 +J 50 0C 79 -3,-0.5 229,-0.3 -2,-0.1 2,-0.3 -0.373 53.7 129.1 -60.8 124.9 14.0 -8.1 0.9 54 39 H E E < -J 49 0C 64 -5,-1.2 -5,-2.9 -2,-0.2 2,-0.2 -0.967 64.5 -82.8-166.1 157.8 12.7 -8.8 4.4 55 40 H L E +J 48 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.491 40.7 174.1 -57.4 133.2 12.1 -7.2 7.8 56 41 H L E - 0 0 24 -9,-3.3 2,-0.3 1,-0.5 169,-0.2 0.673 56.3 -42.4-103.9 -46.6 15.4 -7.4 9.8 57 42 H b E -J 47 0C 3 -10,-1.5 -10,-3.2 169,-0.1 -1,-0.5 -0.976 54.4 -92.0-167.1 171.5 14.5 -5.4 12.9 58 43 H G E +J 46 0C 0 169,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.403 40.1 166.3 -90.6 174.7 12.8 -2.4 14.4 59 44 H A E -J 45 0C 0 -14,-1.1 -14,-2.4 -2,-0.2 2,-0.4 -0.933 24.0-121.2-177.4 174.4 14.6 0.9 15.1 60 45 H S E -JL 44 68C 0 8,-2.1 8,-2.5 -2,-0.3 2,-0.6 -0.989 14.3-122.3-142.7 150.1 13.7 4.5 16.0 61 46 H L E + L 0 67C 0 -18,-2.4 86,-2.3 -2,-0.4 6,-0.2 -0.777 29.1 167.8 -88.5 121.2 14.2 8.0 14.6 62 47 H I - 0 0 12 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.542 69.4 -7.7-113.9 -4.5 15.9 10.3 17.0 63 48 H S S S- 0 0 14 3,-1.1 3,-0.3 85,-0.1 -1,-0.3 -0.923 88.9 -78.1-167.9-179.3 16.7 13.2 14.6 64 49 H D S S+ 0 0 70 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.668 129.3 21.7 -71.7 -6.0 16.5 13.9 10.8 65 50 H R S S+ 0 0 57 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.387 107.7 81.3-135.7 6.5 19.7 11.8 10.2 66 51 H W E - M 0 133C 15 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.1 -0.981 48.9-171.1-123.2 135.4 20.1 9.5 13.2 67 52 H V E -LM 61 132C 0 65,-2.3 65,-2.8 -2,-0.4 2,-0.4 -0.952 11.5-149.0-122.7 133.7 18.5 6.1 13.8 68 53 H L E +LM 60 131C 0 -8,-2.5 -8,-2.1 -2,-0.4 2,-0.2 -0.830 29.5 147.1-104.3 132.9 18.7 4.1 17.0 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.1 -2,-0.4 2,-0.4 -0.847 49.3 -75.5-148.7-174.8 18.6 0.3 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.2 59,-0.3 4,-0.4 -0.755 32.6-133.9 -86.7 137.2 19.9 -2.8 18.9 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.3 3,-2.1 0.869 104.7 62.8 -54.8 -40.7 23.5 -3.9 18.3 72 57 H H G 34 S+ 0 0 24 1,-0.3 -1,-0.3 2,-0.2 176,-0.0 0.658 90.9 66.7 -66.2 -18.3 22.4 -7.5 17.8 73 58 H b G <4 S+ 0 0 2 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.744 117.7 24.5 -66.3 -24.8 20.3 -6.5 14.8 74 59 H L T <4 S+ 0 0 1 -3,-2.1 9,-2.9 -4,-0.4 2,-0.4 0.805 130.7 32.4-109.0 -39.1 23.5 -5.7 13.0 75 60 H L E < +P 82 0D 35 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.969 56.5 138.1-132.9 110.3 26.2 -7.8 14.7 76 60AH Y E > > -P 81 0D 51 5,-2.7 5,-2.1 -2,-0.4 3,-1.7 -0.615 21.9-174.9-150.2 83.5 25.6 -11.3 16.2 77 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.783 78.5 68.0 -53.1 -36.5 28.4 -13.7 15.4 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.853 111.4 36.8 -54.9 -28.8 26.8 -16.8 17.0 79 60DH W G < 5S- 0 0 184 -3,-1.7 3,-0.1 2,-0.1 -3,-0.0 0.131 118.5-111.1-106.7 21.5 24.2 -16.6 14.2 80 60EH D T < 5 + 0 0 154 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.841 67.1 151.9 52.0 37.7 26.7 -15.4 11.5 81 60FH K E < +P 76 0D 39 -5,-2.1 -5,-2.7 2,-0.0 -1,-0.2 -0.876 4.5 141.2-104.6 128.0 25.1 -12.0 11.5 82 60GH N E -P 75 0D 124 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.665 25.9-171.6-163.1 87.9 27.3 -9.1 10.5 83 60HH F - 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