==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 27-DEC-94 1LHF . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.C.WEBER,S.L.LEE,F.A.LEWANDOWSKI,M.C.SCHADT,C.H.CHANG, . 282 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12488.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 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 . 76 27.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 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 0.4 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 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 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 1BL A 0 0 126 0, 0.0 145,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-113.9 13.4 19.6 20.0 2 1AL D > + 0 0 64 143,-0.1 3,-1.1 236,-0.0 144,-0.1 0.334 360.0 135.3-111.6 4.3 10.2 18.2 18.7 3 1 L a T 3 + 0 0 28 1,-0.2 142,-0.3 142,-0.1 57,-0.1 0.037 63.8 24.8 -49.1 159.1 10.9 14.5 19.4 4 2 L G T 3 S+ 0 0 0 140,-2.3 235,-0.7 234,-0.2 2,-0.6 0.468 90.5 111.9 59.5 12.7 8.2 12.4 21.0 5 3 L L < - 0 0 31 -3,-1.1 -1,-0.1 139,-0.4 233,-0.1 -0.909 61.4-144.5-119.6 96.8 5.3 14.5 19.8 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.1 1,-0.1 3,-1.5 -0.427 7.1-139.6 -61.9 125.3 3.3 12.6 17.2 7 5 L P T 3 5S+ 0 0 15 0, 0.0 5,-0.3 0, 0.0 -1,-0.1 0.925 103.5 41.6 -49.9 -55.5 1.9 14.8 14.4 8 6 L L T 3 5S+ 0 0 32 132,-0.6 -2,-0.1 29,-0.2 132,-0.0 0.286 129.5 23.1 -78.1 2.2 -1.4 13.0 14.3 9 7 L F T X>>S+ 0 0 13 -3,-1.5 5,-2.1 4,-0.1 4,-0.9 0.409 124.4 26.6-128.4 -90.6 -1.8 12.7 18.1 10 8 L E G >45S+ 0 0 29 1,-0.3 3,-0.7 2,-0.2 -2,-0.1 0.875 124.3 52.3 -49.4 -43.6 -0.1 15.0 20.7 11 9 L K G 34 - 0 0 7 -2,-0.3 4,-0.6 22,-0.1 -1,-0.0 -0.508 30.9-100.2 -92.7 164.9 -4.7 7.2 21.5 17 14AL K T 4 S+ 0 0 112 1,-0.2 -1,-0.0 -2,-0.2 -2,-0.0 0.632 113.8 19.3 -62.4 -24.4 -6.9 4.3 22.7 18 14BL T T >> S+ 0 0 43 2,-0.1 3,-2.7 3,-0.0 4,-0.5 0.501 92.4 96.2-125.1 -9.0 -4.6 2.9 25.4 19 14CL E H >> S+ 0 0 4 1,-0.3 3,-2.6 2,-0.2 4,-1.2 0.872 78.3 65.8 -48.9 -43.3 -2.2 5.7 26.3 20 14DL R H 3X S+ 0 0 147 -4,-0.6 4,-1.0 1,-0.3 -1,-0.3 0.740 91.5 66.6 -51.8 -23.5 -4.4 6.6 29.2 21 14EL E H <> S+ 0 0 50 -3,-2.7 4,-0.7 2,-0.2 -1,-0.3 0.813 102.4 45.7 -67.8 -33.9 -3.5 3.2 30.6 22 14FL L H XX S+ 0 0 0 -3,-2.6 3,-3.0 -4,-0.5 4,-1.2 0.993 109.6 49.8 -68.3 -71.1 0.1 4.4 31.0 23 14GL L H 3< S+ 0 0 49 -4,-1.2 -2,-0.2 1,-0.3 -1,-0.2 0.645 110.7 54.5 -43.6 -24.8 -0.4 7.8 32.6 24 14HL E H 3< S+ 0 0 108 -4,-1.0 -1,-0.3 -5,-0.3 -2,-0.2 0.756 101.8 55.4 -85.0 -30.8 -2.7 6.0 35.1 25 14IL S H << 0 0 27 -3,-3.0 -2,-0.2 -4,-0.7 -1,-0.2 0.694 360.0 360.0 -75.4 -23.3 -0.1 3.5 36.1 26 14JL Y < 0 0 53 -4,-1.2 135,-0.1 135,-0.1 130,-0.1 -0.449 360.0 360.0 -63.7 360.0 2.3 6.3 37.0 27 !* 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 28 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 192,-0.2 0.000 360.0 360.0 360.0 147.4 3.9 -8.9 19.6 29 17 H V B +A 219 0A 3 190,-1.5 190,-1.8 1,-0.2 143,-0.1 -0.947 360.0 3.6-115.8 132.7 1.8 -11.4 21.6 30 18 H E S S+ 0 0 94 141,-0.5 -1,-0.2 -2,-0.4 187,-0.1 0.735 106.9 127.5 60.6 26.3 -1.6 -10.5 23.1 31 19 H G - 0 0 18 -3,-0.2 2,-0.3 140,-0.2 152,-0.2 0.122 53.0-124.7 -87.3-153.0 -1.0 -7.1 21.5 32 20 H S E -B 182 0B 64 150,-1.2 150,-0.8 -3,-0.1 -3,-0.0 -0.948 30.3 -83.3-165.4 141.4 -3.3 -5.1 19.3 33 21 H D E -B 181 0B 96 -2,-0.3 2,-0.4 148,-0.2 148,-0.2 -0.052 53.5-116.3 -41.5 143.8 -3.2 -3.5 15.8 34 22 H A - 0 0 5 146,-2.4 146,-0.1 59,-0.1 -1,-0.1 -0.774 22.4-116.4 -91.8 136.9 -1.5 -0.0 16.1 35 23 H E > - 0 0 61 -2,-0.4 3,-1.2 1,-0.1 4,-0.2 -0.283 50.1 -82.4 -62.2 154.2 -3.5 3.1 15.3 36 24 H I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 2,-0.1 57,-0.0 -0.331 115.2 7.7 -60.6 146.0 -2.2 5.0 12.2 37 25 H G T 3 S+ 0 0 11 54,-0.1 -1,-0.3 2,-0.1 -29,-0.2 0.773 88.1 131.9 48.3 41.3 0.8 7.2 13.1 38 26 H M S < S+ 0 0 3 -3,-1.2 -2,-0.1 1,-0.2 -1,-0.1 0.690 81.9 19.7 -88.3 -25.8 0.9 5.8 16.7 39 27 H S > + 0 0 14 -4,-0.2 3,-1.8 102,-0.1 -1,-0.2 -0.558 67.0 172.5-145.6 71.5 4.7 5.2 16.6 40 28 H P T 3 S+ 0 0 2 0, 0.0 103,-3.3 0, 0.0 99,-0.1 0.362 79.9 59.7 -66.7 4.7 6.1 7.4 13.8 41 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.4 103,-0.1 104,-0.1 0.588 73.2 110.8-106.7 -24.0 9.5 6.4 15.0 42 30 H Q E < -J 58 0C 3 -3,-1.8 49,-0.8 16,-0.2 2,-0.3 -0.335 50.2-171.5 -53.7 135.9 9.2 2.6 14.5 43 31 H V E -JK 57 90C 0 14,-1.5 14,-1.6 47,-0.2 2,-0.5 -0.946 17.8-130.7-134.6 148.2 11.5 1.6 11.7 44 32 H M E -JK 56 89C 0 45,-2.4 45,-2.2 -2,-0.3 2,-0.7 -0.915 8.0-146.1-106.7 128.8 11.9 -1.7 9.8 45 33 H L E +JK 55 88C 0 10,-2.4 9,-3.2 -2,-0.5 10,-1.2 -0.904 29.9 178.4 -90.7 115.4 15.3 -3.3 9.3 46 34 H F E -JK 53 87C 0 41,-1.7 41,-1.4 -2,-0.7 7,-0.2 -0.985 19.6-139.7-127.1 129.6 14.9 -5.0 5.9 47 35 H R E > -JK 52 86C 72 5,-2.4 5,-0.9 -2,-0.4 39,-0.2 -0.575 4.9-143.8 -90.8 152.8 17.6 -6.9 4.0 48 36 H K T 5S+ 0 0 81 37,-1.4 -1,-0.1 1,-0.3 38,-0.1 0.977 80.5 51.7 -72.6 -82.9 18.2 -6.8 0.2 49 36AH S T 5S+ 0 0 114 1,-0.4 -1,-0.3 2,-0.1 2,-0.1 -0.877 126.0 20.9-105.1 104.5 19.2 -10.2 -0.9 50 37 H P T 5S- 0 0 72 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.504 100.4-133.4 -91.1 149.7 17.1 -11.9 0.2 51 38 H Q T 5 + 0 0 40 -2,-0.1 2,-0.3 -5,-0.1 230,-0.3 -0.510 55.6 118.3 -62.7 107.0 14.3 -9.3 0.7 52 39 H E E < -J 47 0C 71 -5,-0.9 -5,-2.4 -2,-0.6 2,-0.4 -0.964 65.3 -79.7-164.3 172.3 13.0 -10.0 4.2 53 40 H L E +J 46 0C 36 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.666 36.0 170.1 -89.0 128.9 12.4 -8.5 7.7 54 41 H L E - 0 0 25 -9,-3.2 2,-0.3 -2,-0.4 171,-0.2 0.846 56.4 -46.0-100.8 -48.5 15.4 -8.5 10.1 55 42 H b E -J 45 0C 4 -10,-1.2 -10,-2.4 169,-0.1 -1,-0.3 -0.917 53.1 -84.7-166.9-174.4 14.3 -6.4 13.0 56 43 H G E +J 44 0C 2 169,-5.0 12,-0.4 -2,-0.3 2,-0.3 -0.702 41.4 172.7-105.5 164.6 12.7 -3.3 14.4 57 44 H A E -J 43 0C 0 -14,-1.6 -14,-1.5 -2,-0.3 2,-0.3 -0.831 20.7-121.2-156.6-176.8 14.5 -0.0 15.0 58 45 H S E -JL 42 66C 0 8,-2.0 8,-2.3 -2,-0.3 2,-0.5 -0.997 10.2-129.7-145.7 147.0 13.8 3.6 15.9 59 46 H L E + L 0 65C 0 -18,-1.4 86,-2.1 -2,-0.3 6,-0.2 -0.832 31.5 160.9 -94.4 126.9 14.3 7.1 14.5 60 47 H I S S- 0 0 23 4,-1.5 2,-0.3 -2,-0.5 -1,-0.2 0.550 71.7 -1.0-117.9 -29.6 16.0 9.4 17.0 61 48 H S S S- 0 0 37 3,-1.1 -1,-0.4 82,-0.1 84,-0.1 -0.778 90.3 -82.8-145.4-173.2 17.1 12.1 14.5 62 49 H D S S+ 0 0 70 -2,-0.3 74,-1.7 1,-0.2 72,-0.1 0.553 125.4 22.1 -75.8 -14.8 16.9 12.6 10.8 63 50 H R S S+ 0 0 55 72,-0.2 69,-2.6 1,-0.0 2,-0.4 0.411 108.8 81.7-130.5 -5.3 20.0 10.5 9.9 64 51 H W E - M 0 131C 16 67,-0.2 -4,-1.5 65,-0.0 -3,-1.1 -0.908 49.6-171.6-113.5 141.4 20.3 8.1 13.0 65 52 H V E -LM 59 130C 0 65,-2.0 65,-1.8 -2,-0.4 2,-0.2 -0.994 10.7-148.5-132.2 132.3 18.6 4.9 13.8 66 53 H L E +LM 58 129C 0 -8,-2.3 -8,-2.0 -2,-0.4 2,-0.3 -0.613 30.7 139.7 -93.6 153.1 18.7 2.9 17.0 67 54 H T E - M 0 128C 0 61,-1.4 61,-1.8 -10,-0.2 2,-0.3 -0.963 54.9 -65.9-176.1 173.1 18.3 -0.9 17.3 68 55 H A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.3 4,-0.3 -0.633 36.8-137.9 -73.9 136.4 19.6 -4.1 18.9 69 56 H A G >> S+ 0 0 0 -2,-0.3 4,-1.9 1,-0.3 3,-1.6 0.789 102.7 66.6 -67.0 -26.2 23.2 -4.9 18.1 70 57 H H G 34 S+ 0 0 22 1,-0.3 -1,-0.3 2,-0.2 9,-0.0 0.564 84.4 71.5 -71.8 -12.4 22.2 -8.5 17.7 71 58 H b G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.730 116.1 23.3 -72.2 -20.3 20.1 -7.6 14.7 72 59 H L T <4 S+ 0 0 0 -3,-1.6 9,-2.0 -4,-0.3 2,-0.4 0.627 128.1 39.4-116.8 -27.9 23.4 -7.1 12.9 73 60 H L E < +P 80 0D 36 -4,-1.9 -1,-0.2 7,-0.2 7,-0.2 -0.928 50.9 136.1-140.3 111.9 25.9 -9.2 14.8 74 60AH Y E > > -P 79 0D 54 5,-2.5 5,-2.3 -2,-0.4 3,-2.2 -0.619 22.2-176.0-152.6 81.1 25.4 -12.7 16.2 75 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.798 78.9 69.6 -49.9 -36.2 28.4 -14.8 15.3 76 60CH P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 -3,-0.0 0.675 110.7 32.5 -58.2 -22.1 26.7 -17.9 16.9 77 60DH W G < 5S- 0 0 177 -3,-2.2 3,-0.1 2,-0.1 0, 0.0 0.039 118.9-108.6-122.5 17.0 24.2 -17.9 14.0 78 60EH D T < 5 + 0 0 151 -3,-2.4 2,-0.7 1,-0.2 -5,-0.0 0.820 64.9 157.6 55.4 38.5 26.7 -16.6 11.5 79 60FH K E < +P 74 0D 40 -5,-2.3 -5,-2.5 1,-0.1 -1,-0.2 -0.859 4.0 147.8 -95.5 113.9 24.9 -13.2 11.5 80 60GH N E -P 73 0D 108 -2,-0.7 -7,-0.2 -7,-0.2 2,-0.1 -0.477 20.1-178.9-148.1 74.0 27.2 -10.4 10.3 81 60HH F - 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