==== 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 31-JAN-05 1YPJ . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.FOKKENS,U.OBST-SANDER,A.HEINE,F.DIEDERICH,G.KLEBE . 288 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12890.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 60.4 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 . 77 26.7 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 . 1 0.3 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 . 21 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.8 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 1 0 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 . 4 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 1BL A 0 0 115 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.3 13.6 20.9 19.9 2 1AL D > + 0 0 85 144,-0.0 3,-1.4 2,-0.0 145,-0.1 0.179 360.0 141.1 -99.9 14.1 10.3 19.5 18.6 3 1 L a T 3 + 0 0 30 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.217 64.1 17.4 -54.3 144.7 11.5 16.0 19.4 4 2 L G T 3 S+ 0 0 0 141,-2.7 238,-2.3 1,-0.2 2,-0.6 0.566 92.6 113.8 79.4 4.9 8.9 13.6 20.8 5 3 L L < - 0 0 33 -3,-1.4 -1,-0.2 140,-0.3 236,-0.1 -0.977 60.9-140.9-113.6 109.3 5.8 15.7 19.8 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.8 1,-0.1 3,-1.0 -0.562 6.5-139.4 -78.1 130.4 3.8 13.8 17.2 7 5 L P T 3 5S+ 0 0 26 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.750 104.1 42.7 -49.7 -32.2 2.3 15.8 14.4 8 6 L L T 3 5S+ 0 0 28 30,-0.4 31,-0.1 133,-0.4 133,-0.0 0.469 130.4 17.9-104.9 -0.6 -1.0 13.8 14.5 9 7 L F T X>>S+ 0 0 13 -3,-1.0 5,-2.1 29,-0.2 3,-1.5 0.430 128.8 26.1-125.2 -89.2 -1.3 13.7 18.3 10 8 L E G >45S+ 0 0 30 1,-0.3 3,-0.9 3,-0.2 -5,-0.1 0.827 120.0 53.7 -50.0 -41.9 0.6 16.1 20.6 11 9 L K G 34> S+ 0 0 49 2,-0.1 3,-1.2 1,-0.1 4,-1.0 0.411 83.3 102.7-135.1 2.7 -3.8 4.0 25.1 19 14CL E H 3> S+ 0 0 12 -3,-0.4 4,-2.0 1,-0.3 5,-0.2 0.800 79.4 64.6 -58.4 -23.9 -1.4 6.7 26.2 20 14DL R H 3> S+ 0 0 38 -4,-0.4 4,-3.6 1,-0.2 -1,-0.3 0.861 92.0 62.4 -66.9 -32.3 -3.6 7.3 29.3 21 14EL E H <> S+ 0 0 37 -3,-1.2 4,-1.2 1,-0.2 -1,-0.2 0.926 106.3 46.7 -55.3 -41.7 -2.7 3.8 30.5 22 14FL L H >X S+ 0 0 0 -4,-1.0 3,-0.9 2,-0.2 4,-0.6 0.965 112.8 47.5 -61.8 -54.5 0.9 5.1 30.6 23 14GL L H >< S+ 0 0 100 -4,-2.0 3,-1.2 1,-0.3 -2,-0.2 0.871 107.3 57.3 -54.7 -43.8 -0.1 8.3 32.4 24 14HL E H 3< S+ 0 0 147 -4,-3.6 -1,-0.3 1,-0.3 -2,-0.2 0.824 104.8 52.2 -61.8 -28.3 -2.1 6.3 34.9 25 14IL S H << S+ 0 0 21 -4,-1.2 2,-2.3 -3,-0.9 -1,-0.3 0.605 80.7 92.2 -83.7 -11.5 0.9 4.2 35.8 26 14JL Y << 0 0 12 -3,-1.2 -1,-0.2 -4,-0.6 136,-0.1 -0.401 360.0 360.0 -84.6 68.1 3.1 7.2 36.5 27 14KL I 0 0 190 -2,-2.3 -1,-0.2 134,-0.0 -2,-0.2 0.663 360.0 360.0 64.5 360.0 2.0 7.0 40.2 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 1 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 129.3 4.6 -8.0 19.0 30 17 H V B +A 222 0A 9 192,-2.5 192,-1.4 1,-0.2 143,-0.1 -0.906 360.0 2.5-108.5 128.4 2.5 -10.6 20.9 31 18 H E S S+ 0 0 124 141,-0.5 -1,-0.2 -2,-0.4 189,-0.2 0.821 102.9 129.0 64.6 33.0 -0.8 -9.7 22.5 32 19 H G - 0 0 23 -3,-0.3 2,-0.3 140,-0.1 154,-0.2 -0.134 52.7-121.3 -97.0-160.1 -0.5 -6.2 21.1 33 20 H S E -B 185 0B 81 152,-2.1 152,-1.9 -2,-0.1 2,-0.2 -0.940 34.0 -83.4-142.8 158.3 -2.9 -4.1 19.0 34 21 H D E -B 184 0B 95 -2,-0.3 150,-0.2 150,-0.2 149,-0.1 -0.451 50.9-122.7 -61.8 129.7 -2.8 -2.4 15.6 35 22 H A - 0 0 7 148,-3.5 2,-0.2 -2,-0.2 -1,-0.1 -0.384 22.7-115.6 -69.1 156.9 -1.1 1.0 15.9 36 23 H E > - 0 0 37 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.570 44.9 -80.4 -81.4 156.0 -2.9 4.2 14.9 37 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.367 116.8 4.8 -56.4 130.0 -1.7 6.2 12.0 38 25 H G T 3 S+ 0 0 11 55,-0.1 -30,-0.4 2,-0.1 -1,-0.3 0.575 90.9 126.4 73.3 11.7 1.2 8.5 13.1 39 26 H M S < S+ 0 0 7 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.731 84.2 22.6 -70.2 -25.2 1.2 6.9 16.5 40 27 H S > + 0 0 13 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.572 69.8 165.0-144.8 64.2 4.9 6.1 16.3 41 28 H P T 3 S+ 0 0 2 0, 0.0 103,-2.1 0, 0.0 51,-0.2 0.531 75.3 59.7 -71.7 -5.8 6.4 8.4 13.8 42 29 H W T 3 S+ 0 0 3 101,-0.2 18,-1.8 103,-0.1 104,-0.1 0.388 77.4 121.1 -96.7 -1.2 9.9 7.7 14.9 43 30 H Q E < -J 59 0C 2 -3,-2.2 49,-0.8 16,-0.2 50,-0.4 -0.390 45.0-166.4 -65.6 134.8 9.5 4.0 14.1 44 31 H V E -JK 58 91C 0 14,-2.4 14,-1.3 47,-0.1 2,-0.5 -0.955 13.4-144.4-122.7 143.3 12.0 2.7 11.6 45 32 H M E -JK 57 90C 0 45,-3.1 45,-2.5 -2,-0.4 2,-0.7 -0.922 8.2-149.5-103.8 124.0 12.1 -0.5 9.6 46 33 H L E -JK 56 89C 1 10,-3.1 9,-4.1 -2,-0.5 10,-1.2 -0.857 25.4-169.1 -88.4 120.6 15.5 -2.1 8.9 47 34 H F E -JK 54 88C 0 41,-2.8 41,-2.5 -2,-0.7 2,-0.3 -0.956 19.4-135.0-123.9 123.3 15.0 -3.8 5.6 48 35 H R E > -JK 53 87C 74 5,-2.9 5,-1.1 -2,-0.5 39,-0.2 -0.649 11.8-148.6 -75.0 132.8 17.3 -6.3 3.9 49 36 H K E 5S+J 52 0C 36 37,-1.6 3,-0.4 -2,-0.3 -1,-0.1 0.871 77.5 44.9 -68.1 -47.5 17.7 -5.6 0.2 50 36AH S T 5S+ 0 0 83 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.818 122.1 23.2-155.8 108.7 18.3 -9.1 -1.1 51 37 H P T 5S- 0 0 81 0, 0.0 2,-0.8 0, 0.0 -1,-0.5 0.436 105.2-127.6 -76.6 144.4 16.5 -11.2 -0.1 52 38 H Q E 5 +J 49 0C 59 -3,-0.4 231,-0.3 -2,-0.1 2,-0.3 -0.441 55.3 129.1 -68.9 102.7 13.9 -8.5 0.7 53 39 H E E < -J 48 0C 76 -5,-1.1 -5,-2.9 -2,-0.8 2,-0.3 -0.963 63.8 -83.7-150.0 167.2 12.9 -9.0 4.3 54 40 H L E -J 47 0C 28 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.614 36.8-179.7 -73.2 129.0 12.4 -7.3 7.6 55 41 H L E - 0 0 23 -9,-4.1 2,-0.3 1,-0.4 171,-0.2 0.829 54.7 -55.2 -94.1 -40.0 15.7 -7.1 9.5 56 42 H b E -J 46 0C 3 -10,-1.2 -10,-3.1 171,-0.1 -1,-0.4 -0.942 53.5 -87.1 176.5 168.8 14.7 -5.4 12.7 57 43 H G E +J 45 0C 0 171,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.517 41.7 170.4 -92.2 172.0 13.1 -2.3 14.1 58 44 H A E -J 44 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.859 24.3-114.4-167.9-179.2 14.9 1.0 14.8 59 45 H S E -JL 43 67C 0 8,-1.9 8,-2.7 -2,-0.3 2,-0.6 -0.986 13.8-127.9-138.6 139.0 14.2 4.6 15.8 60 46 H L E + L 0 66C 0 -18,-1.8 86,-2.3 -2,-0.3 6,-0.2 -0.812 29.8 168.1 -85.9 118.2 14.6 8.0 14.2 61 47 H I - 0 0 24 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.471 66.6 -14.1-113.4 -3.9 16.4 10.3 16.6 62 48 H S S S- 0 0 39 3,-1.0 3,-0.3 85,-0.1 -1,-0.2 -0.964 89.1 -71.2-174.5-172.3 17.1 13.2 14.2 63 49 H D S S+ 0 0 78 -2,-0.3 74,-2.6 1,-0.2 72,-0.1 0.689 128.7 19.0 -76.5 -7.1 17.1 13.9 10.5 64 50 H R S S+ 0 0 63 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.362 109.1 81.3-137.5 8.1 20.2 11.8 9.7 65 51 H W E - M 0 132C 19 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.0 -0.974 48.1-172.0-126.3 132.7 20.6 9.4 12.7 66 52 H V E -LM 60 131C 0 65,-2.7 65,-2.0 -2,-0.4 2,-0.4 -0.952 12.2-149.1-118.7 137.3 18.8 6.1 13.4 67 53 H L E +LM 59 130C 0 -8,-2.7 -8,-1.9 -2,-0.4 2,-0.3 -0.864 29.4 147.7-107.5 136.1 19.2 4.1 16.7 68 54 H T E - M 0 129C 0 61,-2.9 61,-2.7 -2,-0.4 2,-0.3 -0.873 49.3 -74.2-150.7-178.5 18.9 0.3 16.9 69 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.4 -0.692 33.8-131.9 -87.1 139.4 20.2 -2.8 18.7 70 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.2 1,-0.3 3,-2.1 0.876 104.9 63.2 -53.7 -39.7 23.7 -3.9 18.0 71 57 H H G 34 S+ 0 0 22 1,-0.3 -1,-0.3 2,-0.2 178,-0.0 0.711 89.9 68.8 -66.1 -18.5 22.6 -7.5 17.5 72 58 H b G <4 S+ 0 0 1 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.745 117.5 21.7 -63.2 -25.1 20.5 -6.4 14.6 73 59 H L T <4 S+ 0 0 0 -3,-2.1 9,-1.7 -4,-0.4 2,-0.4 0.632 129.4 36.3-119.3 -23.0 23.7 -5.8 12.6 74 60 H L E < +P 81 0D 34 -4,-2.2 -1,-0.3 7,-0.2 7,-0.2 -0.943 52.0 138.0-143.4 115.0 26.4 -7.9 14.4 75 60AH Y E > > -P 80 0D 55 5,-3.0 5,-1.9 -2,-0.4 3,-1.8 -0.527 22.7-173.3-154.8 81.0 26.1 -11.3 15.9 76 60BH P G > 5S+ 0 0 40 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.762 76.2 68.1 -52.0 -36.9 29.1 -13.5 15.1 77 60CH P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.772 114.1 33.3 -58.2 -22.5 27.8 -16.9 16.6 78 60DH W G < 5S- 0 0 203 -3,-1.8 -3,-0.0 2,-0.1 0, 0.0 0.083 120.6-112.6-111.6 11.9 25.2 -16.9 13.8 79 60EH D T < 5 + 0 0 150 -3,-2.6 2,-0.6 1,-0.2 -5,-0.0 0.891 60.9 158.2 49.9 49.8 27.6 -15.2 11.4 80 60FH K E < +P 75 0D 57 -5,-1.9 -5,-3.0 1,-0.0 -1,-0.2 -0.905 5.5 143.9 -98.2 121.4 25.6 -12.0 11.3 81 60GH N E -P 74 0D 118 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.364 27.7-166.3-149.6 68.4 27.7 -8.9 10.2 82 60HH F - 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