==== 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 1LHE . 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) . 12633.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 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 . 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 . 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 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.9 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 1 1 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 0 121 0, 0.0 145,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -86.5 13.9 19.3 20.1 2 1AL D > + 0 0 70 143,-0.1 3,-1.0 3,-0.0 144,-0.1 -0.005 360.0 143.2-114.6 16.8 10.4 18.5 18.9 3 1 L a T 3 + 0 0 25 1,-0.2 142,-0.2 142,-0.1 3,-0.1 -0.183 55.2 20.6 -61.8 149.0 11.0 14.9 19.8 4 2 L G T 3 S+ 0 0 0 140,-2.2 235,-0.8 234,-0.2 2,-0.7 0.519 91.6 114.1 70.6 6.9 8.4 12.6 21.3 5 3 L L < - 0 0 31 -3,-1.0 -1,-0.2 139,-0.3 233,-0.1 -0.951 59.5-147.8-110.7 107.0 5.5 14.8 20.1 6 4 L R > > - 0 0 0 -2,-0.7 5,-2.0 1,-0.1 3,-1.1 -0.576 8.9-138.3 -79.0 135.9 3.6 12.8 17.4 7 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.886 102.6 44.4 -58.7 -44.3 2.0 14.9 14.6 8 6 L L T 3 5S+ 0 0 29 132,-0.5 30,-0.1 29,-0.3 132,-0.0 0.411 129.9 19.4 -84.5 -0.6 -1.3 12.9 14.6 9 7 L F T X>>S+ 0 0 13 -3,-1.1 3,-2.6 28,-0.1 5,-1.9 0.358 125.3 28.9-130.2 -96.1 -1.6 12.9 18.4 10 8 L E G >45S+ 0 0 21 1,-0.3 3,-0.9 3,-0.2 -5,-0.1 0.798 120.1 52.6 -40.6 -52.0 0.2 15.3 20.8 11 9 L K G 34 - 0 0 6 -2,-0.3 3,-0.5 22,-0.1 4,-0.5 -0.348 36.1 -96.7 -77.4 163.5 -4.3 7.2 21.4 17 14AL K T 3 S+ 0 0 128 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.605 115.8 20.6 -59.5 -19.4 -6.6 4.4 22.4 18 14BL T T >> S+ 0 0 46 2,-0.1 3,-1.2 1,-0.0 4,-0.7 0.350 86.3 100.8-136.7 8.1 -4.4 3.1 25.2 19 14CL E H X> S+ 0 0 7 -3,-0.5 4,-1.9 1,-0.3 3,-0.6 0.809 76.9 69.0 -62.3 -31.1 -1.9 5.8 26.4 20 14DL R H 3> S+ 0 0 157 -4,-0.5 4,-1.8 1,-0.2 -1,-0.3 0.841 93.4 61.5 -55.6 -28.7 -4.2 6.4 29.4 21 14EL E H <4 S+ 0 0 49 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.885 104.8 44.2 -64.4 -46.9 -3.1 3.0 30.5 22 14FL L H XX S+ 0 0 0 -4,-0.7 3,-2.9 -3,-0.6 4,-0.6 0.982 113.3 49.8 -57.6 -63.7 0.6 4.0 30.7 23 14GL L H >< S+ 0 0 51 -4,-1.9 3,-0.8 1,-0.3 -2,-0.2 0.767 106.0 57.0 -49.9 -34.3 -0.2 7.4 32.5 24 14HL E T 3< S+ 0 0 114 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.486 100.1 59.2 -79.3 -4.9 -2.4 5.7 35.1 25 14IL S T <4 0 0 26 -3,-2.9 -1,-0.2 1,-0.1 -2,-0.2 0.587 360.0 360.0 -96.0 -14.6 0.5 3.4 36.1 26 14JL Y << 0 0 57 -3,-0.8 -2,-0.2 -4,-0.6 -1,-0.1 0.551 360.0 360.0 -87.8 360.0 2.6 6.4 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 130.0 4.4 -9.0 19.6 29 17 H V B +A 219 0A 10 190,-2.9 190,-1.5 1,-0.2 143,-0.1 -0.925 360.0 0.9-112.0 129.3 2.2 -11.5 21.5 30 18 H E S S+ 0 0 120 -2,-0.5 -1,-0.2 141,-0.4 187,-0.2 0.797 102.1 127.5 65.0 33.3 -1.2 -10.6 22.9 31 19 H G - 0 0 23 -3,-0.3 2,-0.3 140,-0.1 152,-0.2 -0.098 50.9-126.2 -98.5-162.6 -0.8 -7.1 21.4 32 20 H S E -B 182 0B 64 150,-2.1 150,-2.7 -2,-0.1 2,-0.2 -0.908 34.6 -77.5-143.3 165.4 -3.2 -5.1 19.1 33 21 H D E -B 181 0B 84 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.476 50.8-122.1 -67.3 135.8 -3.0 -3.2 15.8 34 22 H A - 0 0 7 146,-2.8 2,-0.2 -2,-0.2 -1,-0.1 -0.401 25.5-113.8 -72.3 154.6 -1.3 0.1 16.2 35 23 H E > - 0 0 54 1,-0.1 3,-1.6 -2,-0.1 4,-0.3 -0.543 47.5 -80.2 -83.4 158.4 -3.3 3.2 15.2 36 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.459 118.6 9.5 -61.3 142.0 -2.0 5.2 12.2 37 25 H G T 3 S+ 0 0 12 2,-0.1 -29,-0.3 104,-0.1 -1,-0.3 0.638 88.1 129.6 59.6 27.9 0.9 7.4 13.3 38 26 H M S < S+ 0 0 4 -3,-1.6 -2,-0.1 1,-0.3 -32,-0.1 0.804 81.2 23.8 -75.7 -36.0 1.1 5.9 16.7 39 27 H S > + 0 0 14 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.641 66.3 172.4-133.8 75.8 4.9 5.3 16.6 40 28 H P T 3 S+ 0 0 1 0, 0.0 103,-1.9 0, 0.0 51,-0.1 0.581 81.2 54.6 -59.4 -15.1 6.3 7.8 14.1 41 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.3 103,-0.1 104,-0.1 0.436 77.0 117.2 -97.9 -9.1 9.8 6.7 15.2 42 30 H Q E < -J 58 0C 3 -3,-2.2 49,-0.9 16,-0.2 50,-0.3 -0.457 46.0-169.2 -61.6 134.0 9.3 2.9 14.5 43 31 H V E -JK 57 90C 0 14,-2.1 14,-1.0 47,-0.2 2,-0.5 -0.938 16.7-135.9-127.2 152.2 11.8 1.7 11.8 44 32 H M E -JK 56 89C 0 45,-2.4 45,-2.2 -2,-0.3 2,-0.6 -0.929 9.7-145.9-109.0 126.4 12.0 -1.6 9.9 45 33 H L E -JK 55 88C 0 10,-3.9 9,-2.9 -2,-0.5 10,-0.7 -0.870 30.8-179.7 -90.1 123.3 15.4 -3.2 9.4 46 34 H F E -JK 53 87C 0 41,-2.6 41,-2.8 -2,-0.6 2,-0.3 -0.986 19.7-144.9-132.7 131.8 15.1 -4.8 6.0 47 35 H R E > -JK 52 86C 67 5,-2.7 5,-1.1 -2,-0.4 39,-0.2 -0.767 8.5-143.4 -99.1 149.0 17.5 -6.9 3.9 48 36 H K T 5S+ 0 0 75 37,-1.2 3,-0.1 -2,-0.3 -1,-0.1 0.945 80.5 57.6 -68.3 -57.1 17.8 -6.8 0.2 49 36AH S T 5S+ 0 0 101 1,-0.4 -1,-0.2 36,-0.3 2,-0.2 -0.929 123.8 14.1-134.7 106.9 18.6 -10.4 -0.7 50 37 H P T 5S- 0 0 75 0, 0.0 2,-0.5 0, 0.0 -1,-0.4 0.665 102.3-129.1 -71.1 157.3 16.5 -12.2 0.3 51 38 H Q T 5 + 0 0 43 -2,-0.2 2,-0.3 -3,-0.1 230,-0.2 -0.721 56.3 133.2 -74.6 122.8 14.1 -9.3 0.9 52 39 H E E < -J 47 0C 66 -5,-1.1 -5,-2.7 -2,-0.5 2,-0.6 -0.941 60.8 -87.9-170.9 154.6 13.0 -9.9 4.5 53 40 H L E +J 46 0C 36 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.640 34.2 176.8 -78.5 114.1 12.5 -8.3 7.8 54 41 H L E - 0 0 25 -9,-2.9 2,-0.3 -2,-0.6 169,-0.2 0.970 55.7 -50.6 -78.2 -64.3 15.5 -8.2 10.0 55 42 H b E -J 45 0C 5 -10,-0.7 -10,-3.9 169,-0.1 -1,-0.3 -0.894 51.1 -89.3-160.2-177.4 14.4 -6.2 13.1 56 43 H G E +J 44 0C 1 169,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.473 42.5 165.3 -95.0 177.1 12.7 -3.1 14.5 57 44 H A E -J 43 0C 0 -14,-1.0 -14,-2.1 -2,-0.2 2,-0.3 -0.887 25.3-112.8-175.7-175.7 14.5 0.1 15.3 58 45 H S E -JL 42 66C 0 8,-1.6 8,-2.7 -2,-0.3 2,-0.5 -0.997 12.5-125.3-148.6 146.7 13.9 3.7 16.1 59 46 H L E + L 0 65C 0 -18,-2.3 86,-2.5 -2,-0.3 6,-0.2 -0.775 29.7 166.1 -89.9 122.0 14.4 7.2 14.6 60 47 H I S S- 0 0 22 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.561 70.0 -5.7-111.8 -19.1 16.2 9.4 17.1 61 48 H S S S- 0 0 30 3,-1.2 -1,-0.4 85,-0.1 3,-0.3 -0.911 86.5 -81.8-161.7 178.0 17.1 12.2 14.6 62 49 H D S S+ 0 0 67 -2,-0.3 74,-2.1 1,-0.2 72,-0.1 0.607 129.6 24.5 -67.3 -15.7 16.9 13.0 10.9 63 50 H R S S+ 0 0 53 72,-0.2 69,-2.1 1,-0.1 2,-0.4 0.396 109.2 79.4-129.0 -3.3 20.1 10.9 10.4 64 51 H W E - M 0 131C 16 -3,-0.3 -4,-2.3 67,-0.2 -3,-1.2 -0.958 46.0-174.3-124.1 135.2 20.3 8.4 13.2 65 52 H V E -LM 59 130C 0 65,-2.7 65,-2.9 -2,-0.4 2,-0.5 -0.980 13.4-149.4-124.2 133.6 18.6 5.1 13.9 66 53 H L E +LM 58 129C 0 -8,-2.7 -8,-1.6 -2,-0.4 2,-0.3 -0.880 28.3 151.0-105.5 129.7 18.9 3.1 17.1 67 54 H T E - M 0 128C 0 61,-2.0 61,-1.8 -2,-0.5 2,-0.3 -0.833 48.6 -81.9-143.2 177.5 18.7 -0.7 17.1 68 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.743 33.6-132.0 -85.7 139.7 20.0 -3.8 19.1 69 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.3 3,-1.6 0.792 102.7 67.2 -60.9 -35.7 23.5 -4.9 18.2 70 57 H H G 34 S+ 0 0 23 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.539 88.4 68.8 -65.9 -9.9 22.4 -8.6 17.9 71 58 H b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.777 115.9 23.6 -74.3 -30.8 20.4 -7.5 14.8 72 59 H L T <4 S+ 0 0 1 -3,-1.6 9,-2.7 -4,-0.4 2,-0.4 0.736 129.3 38.8-103.0 -31.9 23.6 -6.9 12.9 73 60 H L E < +P 80 0D 37 -4,-2.7 -1,-0.3 7,-0.2 7,-0.3 -0.987 51.8 134.8-136.6 126.6 26.1 -9.1 14.8 74 60AH Y E > > -P 79 0D 55 5,-3.4 3,-2.2 -2,-0.4 5,-1.8 -0.372 20.4-176.5-169.4 77.7 25.7 -12.6 16.3 75 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.4 0, 0.0 5,-0.1 0.749 78.8 68.0 -50.0 -41.4 28.6 -15.0 15.5 76 60CH P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.735 114.7 33.4 -54.9 -24.3 27.2 -18.0 17.2 77 60DH W G < 5S- 0 0 169 -3,-2.2 3,-0.1 2,-0.1 -4,-0.0 0.174 116.3-113.3-113.0 7.6 24.6 -17.9 14.4 78 60EH D T < 5 + 0 0 152 -3,-2.4 2,-0.5 1,-0.2 -5,-0.0 0.728 65.5 149.6 63.7 26.9 27.0 -16.5 11.7 79 60FH K E < +P 74 0D 48 -5,-1.8 -5,-3.4 -9,-0.1 -1,-0.2 -0.836 2.9 143.9 -94.2 121.0 25.0 -13.2 11.6 80 60GH N E -P 73 0D 107 -2,-0.5 -7,-0.2 -7,-0.3 2,-0.2 -0.466 25.4-168.2-160.7 81.8 27.2 -10.2 10.7 81 60HH F - 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