==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING/HYDROLASE INHIBITOR 22-DEC-99 1C5L . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.A.KATZ,R.MACKMAN,C.LUONG,K.RADIKA,A.MARTELLI,P.A.SPRENGELE . 298 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13693.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 59.4 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 25.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 3 1.0 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 . 18 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 1 3 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 1HL T 0 0 15 0, 0.0 2,-0.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -56.6 19.0 13.0 19.1 2 1GL F B > +A 5 0A 60 3,-0.5 3,-2.2 1,-0.3 155,-0.5 -0.458 360.0 53.9-146.5-140.3 20.9 13.0 22.4 3 1FL G T 3 S- 0 0 20 1,-0.3 -1,-0.3 -2,-0.2 156,-0.1 0.389 117.5 -28.7 -14.0 111.2 21.1 14.8 25.8 4 1EL S T 3 S- 0 0 64 154,-0.5 2,-0.3 -3,-0.1 -1,-0.3 0.547 117.3 -57.9 49.4 15.3 17.9 15.1 27.7 5 1DL G B < -A 2 0A 8 -3,-2.2 -3,-0.5 153,-0.2 2,-0.3 -0.788 63.7-107.8 117.5-166.9 15.6 15.1 24.6 6 1CL E > - 0 0 82 -2,-0.3 3,-3.3 -5,-0.1 -2,-0.0 -0.972 45.4 -57.5-166.9 156.8 15.6 17.4 21.6 7 1BL A T 3 S- 0 0 80 -2,-0.3 -1,-0.1 1,-0.3 0, 0.0 0.420 121.6 -10.3 4.4 -81.7 13.7 20.2 19.9 8 1AL D T > S+ 0 0 63 147,-0.1 3,-1.1 -3,-0.0 -1,-0.3 -0.020 93.0 150.9-126.7 30.7 10.2 18.8 19.4 9 1 L a T < + 0 0 2 -3,-3.3 146,-0.2 1,-0.2 147,-0.1 -0.176 60.6 18.1 -64.9 155.3 10.9 15.2 20.2 10 2 L G T 3 S+ 0 0 0 144,-2.4 240,-1.2 239,-0.2 2,-0.6 0.468 89.8 111.8 64.9 6.6 8.2 13.0 21.6 11 3 L L < - 0 0 31 -3,-1.1 -1,-0.1 143,-0.2 238,-0.1 -0.947 61.7-142.4-111.9 108.8 5.2 15.1 20.6 12 4 L R > > - 0 0 0 -2,-0.6 5,-2.0 1,-0.1 3,-1.3 -0.559 6.9-137.0 -76.3 130.3 3.3 13.2 17.9 13 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.861 103.8 42.0 -44.0 -49.8 1.7 15.1 14.9 14 6 L L T 3 5S+ 0 0 39 136,-0.5 34,-0.1 33,-0.3 -2,-0.0 0.466 129.5 20.4 -86.0 -0.8 -1.6 13.2 15.0 15 7 L F T X>>S+ 0 0 16 -3,-1.3 5,-2.5 32,-0.1 3,-1.6 0.444 125.8 26.4-128.3 -89.7 -2.0 13.1 18.8 16 8 L E G >45S+ 0 0 28 1,-0.3 3,-1.1 3,-0.2 -5,-0.1 0.866 119.8 55.6 -47.7 -46.4 -0.2 15.6 21.3 17 9 L K G 34 - 0 0 7 -2,-0.3 3,-0.6 26,-0.1 4,-0.4 -0.433 38.3 -97.8 -86.6 167.5 -4.6 7.2 21.5 23 14AL K T 3 S+ 0 0 151 1,-0.2 4,-0.1 -2,-0.1 -1,-0.1 0.685 112.6 27.3 -62.9 -22.9 -6.8 4.3 23.0 24 14BL T T >> S+ 0 0 31 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.391 85.5 98.0-121.1 6.6 -4.5 2.9 25.7 25 14CL E H X> S+ 0 0 3 -3,-0.6 4,-1.9 1,-0.2 3,-0.7 0.844 78.6 66.6 -62.5 -29.0 -2.1 5.7 26.8 26 14DL R H 3> S+ 0 0 153 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.871 92.7 60.9 -54.8 -39.1 -4.5 6.2 29.8 27 14EL E H <> S+ 0 0 36 -3,-1.0 4,-0.6 2,-0.2 -1,-0.2 0.870 106.5 46.4 -57.3 -38.9 -3.4 2.8 31.1 28 14FL L H XX S+ 0 0 0 -4,-0.8 3,-2.1 -3,-0.7 4,-0.8 0.987 113.6 45.3 -68.7 -58.8 0.2 4.0 31.3 29 14GL L H ><>S+ 0 0 25 -4,-1.9 5,-1.0 1,-0.3 3,-1.0 0.869 108.7 58.1 -54.5 -39.4 -0.5 7.3 33.1 30 14HL E H 3<5S+ 0 0 78 -4,-2.8 -1,-0.3 -5,-0.3 -2,-0.2 0.755 101.9 56.6 -66.2 -18.9 -2.8 5.5 35.4 31 14IL S H <<5S+ 0 0 22 -3,-2.1 2,-1.5 -4,-0.6 -1,-0.2 0.632 86.8 73.6 -86.9 -13.6 0.1 3.3 36.5 32 14JL Y T <<5S- 0 0 10 -3,-1.0 -1,-0.2 -4,-0.8 -3,-0.1 -0.374 138.3 -84.4 -93.1 55.6 2.4 6.2 37.5 33 14KL I T 5S- 0 0 151 -2,-1.5 -2,-0.2 -3,-0.1 -3,-0.2 0.656 93.3 -49.2 43.9 26.4 -0.0 6.2 40.4 34 14LL D < - 0 0 101 -5,-1.0 2,-0.4 -6,-0.2 -4,-0.2 0.447 62.3-125.6 89.2 138.7 -2.2 8.3 38.0 35 14ML G 0 0 14 -9,-0.2 -2,-0.1 1,-0.2 211,-0.1 -0.968 360.0 360.0-124.5 137.0 -1.4 11.4 35.9 36 15 L R 0 0 274 -2,-0.4 -1,-0.2 209,-0.1 210,-0.1 0.503 360.0 360.0 117.1 360.0 -3.0 14.9 35.8 37 !* 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 38 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 136.1 4.2 -9.3 19.9 39 17 H V B +B 230 0B 13 191,-2.5 191,-1.3 1,-0.2 143,-0.1 -0.911 360.0 1.9-109.4 133.9 2.1 -11.9 21.6 40 18 H E S S+ 0 0 137 -2,-0.4 -1,-0.2 141,-0.4 2,-0.2 0.793 101.2 121.0 59.1 37.0 -1.4 -10.8 23.0 41 19 H G - 0 0 26 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 -0.462 55.0-123.5-112.7-173.9 -1.0 -7.2 21.8 42 20 H S E -C 193 0C 61 151,-2.5 151,-2.6 -2,-0.2 2,-0.1 -0.824 33.7 -76.7-130.5 172.0 -3.3 -5.3 19.3 43 21 H D E -C 192 0C 102 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.430 51.8-120.7 -67.2 140.0 -3.0 -3.5 16.0 44 22 H A - 0 0 7 147,-3.4 2,-0.2 59,-0.1 -1,-0.1 -0.289 22.6-113.2 -77.3 168.0 -1.5 -0.0 16.3 45 23 H E > - 0 0 64 1,-0.1 3,-1.7 -2,-0.0 4,-0.3 -0.623 45.7 -85.3 -95.6 159.4 -3.3 3.2 15.3 46 24 H I T 3 S+ 0 0 91 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.470 115.9 8.7 -67.3 133.2 -2.0 5.2 12.3 47 25 H G T 3 S+ 0 0 13 -2,-0.2 -33,-0.3 55,-0.1 -1,-0.3 0.613 90.3 124.5 71.4 15.7 0.8 7.6 13.6 48 26 H M S < S+ 0 0 8 -3,-1.7 -2,-0.1 1,-0.2 -36,-0.1 0.832 85.2 21.1 -72.8 -35.4 0.8 6.0 17.1 49 27 H S S > S+ 0 0 12 -4,-0.3 3,-2.4 102,-0.1 -1,-0.2 -0.614 70.2 168.0-131.8 68.5 4.6 5.3 17.1 50 28 H P T 3 S+ 0 0 5 0, 0.0 103,-1.1 0, 0.0 51,-0.2 0.611 76.4 60.5 -65.2 -8.8 6.1 7.6 14.4 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.6 103,-0.1 2,-0.1 0.468 76.4 118.8 -95.7 -5.0 9.6 6.8 15.6 52 30 H Q E < -K 68 0D 5 -3,-2.4 49,-0.8 16,-0.2 50,-0.4 -0.447 43.9-171.5 -66.6 133.3 9.2 3.0 14.8 53 31 H V E -KL 67 100D 0 14,-2.3 14,-1.4 -2,-0.1 2,-0.4 -0.901 15.2-144.2-124.3 153.0 11.8 1.8 12.2 54 32 H M E -KL 66 99D 0 45,-1.8 45,-2.2 -2,-0.3 2,-0.6 -0.969 8.3-147.2-117.8 131.5 12.1 -1.6 10.3 55 33 H L E -KL 65 98D 0 10,-2.4 9,-2.4 -2,-0.4 10,-0.9 -0.917 25.5-171.1-100.7 124.7 15.5 -3.0 9.5 56 34 H F E -KL 63 97D 0 41,-2.5 41,-1.8 -2,-0.6 2,-0.3 -0.940 18.4-133.0-120.6 138.9 15.1 -4.9 6.2 57 35 H R E > -KL 62 96D 73 5,-3.4 5,-0.7 -2,-0.4 39,-0.2 -0.675 8.8-145.8 -89.6 145.3 17.6 -7.2 4.5 58 36 H K T 5S+ 0 0 39 37,-1.5 -1,-0.1 -2,-0.3 3,-0.1 0.950 79.5 49.3 -78.6 -49.8 18.1 -6.7 0.7 59 36AH S T 5S+ 0 0 103 1,-0.3 -1,-0.3 36,-0.3 2,-0.1 -0.956 123.1 19.4-141.2 123.1 18.7 -10.3 -0.3 60 37 H P T 5S- 0 0 78 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 0.685 104.9-126.7 -58.0 152.8 16.8 -12.3 0.6 61 38 H Q T 5 + 0 0 64 -2,-0.1 2,-0.3 -3,-0.1 232,-0.3 -0.637 54.8 140.4 -75.2 108.4 14.3 -9.5 1.2 62 39 H E E < -K 57 0D 73 -2,-0.8 -5,-3.4 -5,-0.7 2,-0.4 -0.991 57.6 -99.2-151.6 160.2 13.2 -10.0 4.8 63 40 H L E +K 56 0D 36 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.639 37.2 172.1 -79.1 130.1 12.4 -8.4 8.2 64 41 H L E - 0 0 31 -9,-2.4 2,-0.3 1,-0.4 170,-0.2 0.818 53.9 -36.4-104.0 -59.1 15.4 -8.5 10.5 65 42 H b E -K 55 0D 7 -10,-0.9 -10,-2.4 170,-0.1 -1,-0.4 -0.878 54.4 -98.7-155.1-176.0 14.6 -6.4 13.5 66 43 H G E +K 54 0D 2 170,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.604 38.0 172.7-107.4 168.6 12.8 -3.2 14.8 67 44 H A E -K 53 0D 0 -14,-1.4 -14,-2.3 -2,-0.2 2,-0.3 -0.913 22.2-120.7-163.9 177.3 14.7 0.1 15.6 68 45 H S E -KM 52 76D 0 8,-2.1 8,-2.3 -2,-0.3 2,-0.6 -0.976 13.3-126.1-137.5 151.2 13.8 3.7 16.5 69 46 H L E + M 0 75D 0 -18,-1.6 86,-1.9 -2,-0.3 6,-0.2 -0.832 27.3 170.7 -95.6 120.9 14.4 7.3 15.0 70 47 H I - 0 0 1 4,-2.3 2,-0.3 -2,-0.6 5,-0.1 0.456 68.7 -9.1-110.4 -5.4 16.1 9.6 17.5 71 48 H S S S- 0 0 3 3,-0.8 -1,-0.2 -70,-0.1 75,-0.1 -0.928 89.6 -76.6-168.6-174.4 16.9 12.6 15.1 72 49 H D S S+ 0 0 47 -2,-0.3 74,-2.2 1,-0.2 3,-0.0 0.682 128.8 26.9 -75.9 -12.7 16.8 13.2 11.3 73 50 H R S S+ 0 0 88 72,-0.2 69,-2.4 217,-0.2 2,-0.4 0.468 107.7 75.4-124.2 -6.3 20.0 11.2 10.8 74 51 H W E - N 0 141D 0 67,-0.2 -4,-2.3 65,-0.0 -3,-0.8 -0.929 46.5-173.2-120.9 137.8 20.3 8.6 13.6 75 52 H V E -MN 69 140D 0 65,-2.2 65,-2.3 -2,-0.4 2,-0.4 -0.942 12.7-150.7-121.3 142.5 18.6 5.3 14.3 76 53 H L E +MN 68 139D 1 -8,-2.3 -8,-2.1 -2,-0.4 2,-0.2 -0.903 28.6 145.5-112.9 138.1 19.0 3.2 17.5 77 54 H T E - N 0 138D 0 61,-2.4 61,-1.9 -2,-0.4 2,-0.4 -0.835 50.4 -72.6-153.1-169.5 18.7 -0.7 17.7 78 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.2 4,-0.4 -0.805 32.5-135.5 -99.6 135.6 20.1 -3.8 19.5 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-1.6 0.816 101.0 65.9 -60.6 -33.1 23.7 -4.9 18.5 80 57 H H G 34 S+ 0 0 23 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.661 89.6 67.6 -66.8 -12.6 22.7 -8.6 18.3 81 58 H b G <4 S+ 0 0 1 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.720 116.4 25.2 -76.0 -21.8 20.5 -7.7 15.3 82 59 H L T <4 S+ 0 0 1 -3,-1.6 9,-3.7 -4,-0.4 2,-0.4 0.771 128.3 34.2-108.7 -38.5 23.7 -7.0 13.4 83 60 H L E < +Q 90 0E 40 -4,-2.6 7,-0.3 7,-0.3 -1,-0.3 -0.969 54.2 139.2-129.7 117.0 26.5 -9.1 15.1 84 60AH Y E > > -Q 89 0E 55 5,-3.8 3,-2.0 -2,-0.4 5,-1.5 -0.521 21.7-173.7-156.7 80.7 26.0 -12.6 16.6 85 60BH P G > 5S+ 0 0 51 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.756 77.5 71.1 -50.6 -38.5 29.0 -14.9 15.8 86 60CH P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.785 112.9 33.5 -50.5 -27.0 27.5 -18.2 17.4 87 60DH W G < 5S- 0 0 181 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.005 117.9-110.3-117.2 25.4 25.1 -18.0 14.4 88 60EH D T < 5 + 0 0 158 -3,-2.8 2,-0.6 1,-0.2 -5,-0.0 0.879 66.7 151.6 48.4 42.8 27.5 -16.6 11.9 89 60FH K E < +Q 84 0E 51 -5,-1.5 -5,-3.8 2,-0.0 -1,-0.2 -0.935 3.4 141.4-109.2 121.3 25.6 -13.2 11.9 90 60GH N E -Q 83 0E 112 -2,-0.6 -7,-0.3 -7,-0.3 2,-0.2 -0.655 28.8-166.8-155.7 87.4 27.7 -10.1 11.1 91 60HH F - 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