==== 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 1LHD . 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) . 12542.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 59.2 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 . 78 27.7 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 . 18 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 10.6 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 2 0 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 3 1 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 0 123 0, 0.0 145,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -78.3 13.5 19.3 20.1 2 1AL D > + 0 0 68 143,-0.1 3,-1.2 3,-0.0 144,-0.1 0.183 360.0 141.5-112.2 7.4 10.1 18.3 18.7 3 1 L a T 3 + 0 0 25 1,-0.2 142,-0.2 142,-0.1 3,-0.1 -0.089 60.0 14.0 -61.6 144.7 10.7 14.7 19.7 4 2 L G T 3 S+ 0 0 0 140,-2.7 2,-0.7 234,-0.2 235,-0.4 0.497 91.5 116.2 71.8 5.2 8.0 12.4 21.1 5 3 L L < - 0 0 35 -3,-1.2 -1,-0.2 139,-0.3 233,-0.1 -0.939 61.5-143.8-105.3 101.7 5.2 14.8 20.1 6 4 L R > > - 0 0 0 -2,-0.7 5,-2.1 1,-0.1 3,-0.9 -0.545 5.7-140.4 -72.5 128.5 3.2 12.8 17.5 7 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.904 102.1 40.5 -49.6 -53.1 1.8 14.8 14.6 8 6 L L T 3 5S+ 0 0 27 132,-0.5 30,-0.1 29,-0.2 132,-0.1 0.490 131.2 21.3 -79.4 -9.6 -1.5 12.9 14.5 9 7 L F T X>>S+ 0 0 12 -3,-0.9 5,-2.8 28,-0.2 3,-1.8 0.561 125.4 29.0-120.8 -89.4 -1.9 12.8 18.3 10 8 L E T 345S+ 0 0 24 1,-0.3 3,-0.4 3,-0.2 -2,-0.1 0.787 119.6 53.6 -49.7 -40.9 -0.1 15.1 20.6 11 9 L K T 34> S+ 0 0 50 2,-0.1 3,-1.4 1,-0.1 4,-0.6 0.341 87.9 99.7-126.6 3.5 -4.7 2.8 24.9 19 14CL E H >> S+ 0 0 7 -3,-0.4 4,-1.7 1,-0.3 3,-0.9 0.768 77.4 63.9 -61.6 -28.5 -2.3 5.6 26.0 20 14DL R H 3> S+ 0 0 161 -4,-0.4 4,-1.2 1,-0.3 -1,-0.3 0.737 91.9 65.9 -65.5 -25.0 -4.4 6.3 29.1 21 14EL E H <4 S+ 0 0 55 -3,-1.4 4,-0.4 2,-0.2 -1,-0.3 0.875 105.3 43.6 -62.6 -37.8 -3.5 2.8 30.2 22 14FL L H XX S+ 0 0 0 -3,-0.9 3,-1.7 -4,-0.6 4,-0.9 0.945 110.8 49.9 -70.3 -58.8 0.1 4.0 30.5 23 14GL L H 3< S+ 0 0 52 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.691 108.4 58.0 -59.2 -21.0 -0.5 7.4 32.2 24 14HL E T 3< S+ 0 0 113 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.694 100.7 54.4 -82.2 -20.5 -2.7 5.6 34.7 25 14IL S T <4 0 0 27 -3,-1.7 -2,-0.2 -4,-0.4 -1,-0.2 0.688 360.0 360.0 -85.9 -18.3 0.2 3.2 35.8 26 14JL Y < 0 0 55 -4,-0.9 -1,-0.1 135,-0.1 135,-0.0 -0.464 360.0 360.0 -73.5 360.0 2.3 6.3 36.5 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 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 123.8 4.2 -9.0 19.4 29 17 H V B +A 219 0A 4 190,-2.4 190,-1.3 1,-0.2 143,-0.1 -0.851 360.0 9.5-101.3 134.6 2.0 -11.7 21.1 30 18 H E S S+ 0 0 102 141,-0.4 -1,-0.2 -2,-0.4 187,-0.2 0.785 102.5 132.4 64.2 34.7 -1.3 -10.6 22.5 31 19 H G - 0 0 23 -3,-0.5 2,-0.3 140,-0.1 152,-0.2 -0.265 49.8-126.5-100.6-172.6 -1.0 -7.2 20.9 32 20 H S E -B 182 0B 78 150,-2.4 150,-3.0 -2,-0.1 2,-0.0 -0.961 34.1 -87.9-137.0 152.7 -3.3 -5.0 18.8 33 21 H D E -B 181 0B 92 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.368 49.9-119.6 -57.0 134.1 -2.9 -3.3 15.4 34 22 H A - 0 0 6 146,-2.8 2,-0.2 59,-0.1 -1,-0.1 -0.352 24.8-115.6 -70.7 159.5 -1.3 0.1 15.9 35 23 H E > - 0 0 49 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.616 46.8 -80.0 -88.2 158.6 -3.4 3.1 14.8 36 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.432 118.8 9.1 -60.1 135.0 -2.0 5.2 11.9 37 25 H G T 3 S+ 0 0 10 -2,-0.1 -1,-0.3 104,-0.1 -29,-0.2 0.482 88.6 125.5 68.6 16.2 0.7 7.5 13.3 38 26 H M S < S+ 0 0 5 -3,-1.8 -2,-0.1 1,-0.3 -32,-0.1 0.844 86.0 20.9 -67.1 -37.9 0.8 5.9 16.7 39 27 H S > + 0 0 12 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.603 66.4 170.6-134.9 72.7 4.6 5.2 16.5 40 28 H P T 3 S+ 0 0 1 0, 0.0 103,-2.1 0, 0.0 99,-0.1 0.411 80.3 58.5 -64.9 2.1 6.0 7.7 13.9 41 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.6 103,-0.1 104,-0.1 0.590 74.0 117.3-106.4 -17.6 9.5 6.5 15.1 42 30 H Q E < -J 58 0C 2 -3,-2.0 49,-1.0 16,-0.2 50,-0.4 -0.312 45.3-171.2 -57.2 128.6 9.1 2.8 14.3 43 31 H V E -JK 57 90C 0 14,-1.8 14,-0.9 47,-0.2 2,-0.4 -0.940 16.2-139.0-123.9 143.8 11.6 1.8 11.7 44 32 H M E -JK 56 89C 0 45,-2.3 45,-2.4 -2,-0.3 2,-0.6 -0.900 8.6-147.7-104.3 132.8 11.8 -1.5 9.8 45 33 H L E +JK 55 88C 1 10,-3.3 9,-3.4 -2,-0.4 10,-1.0 -0.944 27.6 179.8 -98.7 125.8 15.2 -3.1 9.2 46 34 H F E -JK 53 87C 0 41,-2.7 41,-1.7 -2,-0.6 2,-0.3 -0.997 21.4-141.0-134.8 126.6 15.0 -4.9 5.9 47 35 H R E > -JK 52 86C 74 5,-2.3 5,-1.3 -2,-0.4 39,-0.2 -0.666 10.3-141.4 -90.8 148.1 17.6 -6.9 4.0 48 36 H K T 5S+ 0 0 81 37,-1.1 3,-0.4 -2,-0.3 -1,-0.1 0.976 80.6 55.7 -66.7 -64.1 17.8 -6.6 0.2 49 36AH S T 5S+ 0 0 99 1,-0.4 -1,-0.3 36,-0.2 2,-0.1 -0.972 123.5 17.6-125.0 111.2 18.6 -10.2 -0.8 50 37 H P T 5S- 0 0 76 0, 0.0 -1,-0.4 0, 0.0 2,-0.4 0.625 103.9-131.7 -81.0 144.3 16.6 -12.0 0.2 51 38 H Q T 5 + 0 0 37 -3,-0.4 2,-0.3 -2,-0.1 230,-0.3 -0.506 52.6 131.8 -60.6 117.4 14.2 -9.2 0.8 52 39 H E E < -J 47 0C 76 -5,-1.3 -5,-2.3 -2,-0.4 2,-0.4 -0.982 62.4 -85.6-170.4 155.6 12.9 -9.7 4.4 53 40 H L E +J 46 0C 27 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.544 38.4 172.8 -67.4 118.1 12.1 -8.2 7.8 54 41 H L E - 0 0 27 -9,-3.4 2,-0.3 -2,-0.4 169,-0.2 0.895 55.9 -45.5 -88.9 -58.9 15.3 -8.2 9.9 55 42 H b E -J 45 0C 4 -10,-1.0 -10,-3.3 169,-0.1 -1,-0.4 -0.941 54.1 -87.3-161.8 177.6 14.2 -6.2 13.0 56 43 H G E +J 44 0C 2 169,-3.3 12,-0.3 -2,-0.3 2,-0.3 -0.300 42.4 173.1 -86.4 177.8 12.5 -3.2 14.4 57 44 H A E -J 43 0C 0 -14,-0.9 -14,-1.8 10,-0.1 2,-0.3 -0.939 21.8-123.3-172.8 178.5 14.2 0.1 15.0 58 45 H S E -JL 42 66C 0 8,-1.6 8,-2.6 -2,-0.3 2,-0.5 -0.997 13.4-130.4-147.0 138.9 13.6 3.7 16.1 59 46 H L E + L 0 65C 0 -18,-1.6 86,-2.0 -2,-0.3 6,-0.2 -0.773 27.4 168.6 -88.5 121.9 14.3 7.2 14.6 60 47 H I E S- 0 0 23 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.532 70.4 -4.6-107.4 -18.6 16.0 9.4 17.1 61 48 H S E > S- L 0 64C 29 3,-1.3 3,-0.5 82,-0.1 -1,-0.4 -0.933 89.4 -78.6-161.4 177.4 16.9 12.1 14.6 62 49 H D T 3 S+ 0 0 78 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.697 130.4 19.6 -60.3 -23.0 16.7 12.9 10.9 63 50 H R T 3 S+ 0 0 52 72,-0.2 69,-2.9 70,-0.1 2,-0.4 0.323 107.7 84.8-132.1 9.9 19.8 10.7 10.3 64 51 H W E < -LM 61 131C 19 -3,-0.5 -4,-2.4 67,-0.2 -3,-1.3 -0.971 45.6-175.5-124.6 128.2 20.1 8.4 13.3 65 52 H V E -LM 59 130C 0 65,-2.1 65,-2.9 -2,-0.4 2,-0.4 -0.985 12.4-151.8-122.4 130.9 18.4 5.0 13.9 66 53 H L E +LM 58 129C 0 -8,-2.6 -8,-1.6 -2,-0.4 2,-0.2 -0.904 28.1 149.2-103.9 131.7 18.8 3.1 17.1 67 54 H T E - M 0 128C 0 61,-2.1 61,-1.7 -2,-0.4 2,-0.4 -0.667 50.7 -77.0-145.0-172.1 18.4 -0.8 17.1 68 55 H A > - 0 0 0 -12,-0.3 3,-1.4 59,-0.2 4,-0.4 -0.844 33.2-134.9 -95.6 140.2 19.7 -3.8 19.0 69 56 H A G >> S+ 0 0 0 -2,-0.4 4,-3.0 1,-0.3 3,-1.6 0.822 102.9 69.4 -62.9 -29.5 23.3 -4.9 18.0 70 57 H H G 34 S+ 0 0 21 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.588 88.3 66.3 -68.2 -9.9 22.1 -8.5 17.8 71 58 H b G <4 S+ 0 0 1 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.822 117.0 23.1 -74.9 -33.7 20.1 -7.5 14.7 72 59 H L T <4 S+ 0 0 3 -3,-1.6 9,-4.2 -4,-0.4 2,-0.4 0.728 129.3 36.9-101.7 -37.9 23.4 -6.8 12.8 73 60 H L E < +P 80 0D 37 -4,-3.0 7,-0.3 7,-0.3 -1,-0.2 -0.962 54.7 138.3-130.9 117.6 26.0 -8.9 14.6 74 60AH Y E > > -P 79 0D 53 5,-4.6 5,-2.4 -2,-0.4 3,-2.0 -0.573 20.5-176.2-156.5 83.0 25.4 -12.4 16.1 75 60BH P G > 5S+ 0 0 47 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.727 78.2 66.8 -54.2 -33.6 28.3 -14.8 15.5 76 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.698 113.0 35.5 -62.8 -22.2 26.7 -17.8 17.1 77 60DH W G < 5S- 0 0 170 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.131 118.2-110.3-113.8 12.7 24.2 -17.7 14.2 78 60EH D T < 5 + 0 0 151 -3,-1.7 2,-0.6 1,-0.2 0, 0.0 0.619 67.0 154.1 62.7 19.9 26.7 -16.5 11.6 79 60FH K E < +P 74 0D 42 -5,-2.4 -5,-4.6 -9,-0.1 -1,-0.2 -0.692 2.8 144.8 -84.0 117.0 24.8 -13.2 11.6 80 60GH N E -P 73 0D 111 -2,-0.6 2,-0.4 -7,-0.3 -7,-0.3 -0.708 24.2-170.5-155.6 93.7 27.0 -10.3 10.6 81 60HH F - 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