==== 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 1LHG . 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) . 12713.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 60.6 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 . 75 26.6 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 . 21 7.4 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 . 24 8.5 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 4 0 4 4 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 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 0 122 0, 0.0 145,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-113.9 13.8 19.4 20.0 2 1AL D > + 0 0 65 143,-0.1 3,-1.0 3,-0.0 144,-0.1 -0.051 360.0 150.0-111.5 24.3 10.3 18.6 18.8 3 1 L a T 3 + 0 0 25 1,-0.2 142,-0.2 142,-0.1 236,-0.1 -0.153 54.7 12.9 -64.7 148.6 11.0 15.0 19.9 4 2 L G T 3 S+ 0 0 0 140,-2.2 235,-1.1 234,-0.2 2,-0.6 0.593 93.3 117.1 63.1 15.2 8.4 12.5 21.1 5 3 L L < - 0 0 32 -3,-1.0 -1,-0.1 139,-0.3 233,-0.1 -0.904 59.9-144.1-116.7 95.9 5.6 14.7 19.9 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.2 1,-0.1 3,-0.9 -0.317 9.1-136.9 -66.7 132.2 3.7 12.8 17.3 7 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.885 103.5 45.2 -53.0 -42.2 2.3 14.8 14.4 8 6 L L T 3 5S+ 0 0 31 132,-0.5 30,-0.1 29,-0.4 132,-0.1 0.476 127.2 16.4 -87.3 -9.1 -1.0 12.9 14.6 9 7 L F T X>>S+ 0 0 12 -3,-0.9 3,-2.4 28,-0.1 5,-2.3 0.488 126.1 31.7-123.0 -87.8 -1.7 12.9 18.3 10 8 L E G >45S+ 0 0 23 1,-0.3 3,-1.1 3,-0.2 -2,-0.1 0.833 118.4 55.6 -43.8 -45.0 0.1 15.3 20.7 11 9 L K G 34 - 0 0 9 -2,-0.3 3,-0.5 1,-0.1 4,-0.5 -0.350 33.8-100.2 -83.1 162.0 -4.4 7.1 21.4 17 14AL K T 3 S+ 0 0 171 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.667 115.4 18.8 -54.1 -25.8 -6.6 4.2 22.4 18 14BL T T >> S+ 0 0 56 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.336 86.9 103.6-135.2 10.5 -4.3 2.9 25.2 19 14CL E H <> S+ 0 0 6 -3,-0.5 4,-1.6 1,-0.3 3,-0.4 0.800 77.9 64.8 -63.7 -27.4 -1.9 5.7 26.2 20 14DL R H 3> S+ 0 0 154 -4,-0.5 4,-1.7 1,-0.2 -1,-0.3 0.758 91.0 63.9 -65.5 -31.6 -4.0 6.3 29.3 21 14EL E H <4 S+ 0 0 54 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.922 104.9 47.0 -57.8 -46.7 -3.1 2.9 30.7 22 14FL L H >X S+ 0 0 0 -4,-0.8 3,-2.1 -3,-0.4 4,-0.8 0.947 111.6 48.6 -58.3 -57.7 0.5 4.0 30.8 23 14GL L H 3< S+ 0 0 51 -4,-1.6 3,-0.3 1,-0.3 -1,-0.2 0.734 105.7 58.6 -59.3 -29.6 -0.2 7.3 32.5 24 14HL E T 3< S+ 0 0 115 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.437 101.1 56.5 -80.6 -4.5 -2.4 5.6 35.1 25 14IL S T <4 0 0 26 -3,-2.1 -1,-0.2 -4,-0.2 -2,-0.2 0.652 360.0 360.0 -97.0 -23.3 0.5 3.4 36.2 26 14JL Y < 0 0 58 -4,-0.8 -2,-0.1 -3,-0.3 -3,-0.1 0.831 360.0 360.0 -81.7 360.0 2.7 6.4 36.9 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 1 0, 0.0 2,-0.4 0, 0.0 192,-0.2 0.000 360.0 360.0 360.0 141.9 4.5 -9.1 19.5 29 17 H V B +A 219 0A 5 190,-2.6 190,-1.7 1,-0.2 143,-0.1 -0.961 360.0 6.2-118.4 128.4 2.3 -11.6 21.4 30 18 H E S S+ 0 0 93 -2,-0.4 187,-0.2 141,-0.3 -1,-0.2 0.766 101.8 117.2 69.5 32.0 -1.0 -10.5 22.9 31 19 H G - 0 0 22 -3,-0.2 2,-0.3 152,-0.1 152,-0.2 -0.234 54.8-124.0-106.9-162.7 -0.9 -7.0 21.5 32 20 H S E -B 182 0B 82 150,-1.9 150,-2.1 -2,-0.1 2,-0.2 -0.867 37.0 -70.7-141.3 171.9 -3.2 -5.2 19.0 33 21 H D E -B 181 0B 104 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.467 55.4-119.9 -65.2 129.2 -3.0 -3.4 15.7 34 22 H A - 0 0 6 146,-3.4 2,-0.1 -2,-0.2 146,-0.1 -0.484 28.3-112.4 -71.0 146.1 -1.2 -0.0 16.1 35 23 H E > - 0 0 46 1,-0.1 3,-1.5 -2,-0.1 2,-0.3 -0.355 48.9 -76.2 -70.4 160.7 -3.3 3.1 15.3 36 24 H I T 3 S+ 0 0 92 1,-0.3 -1,-0.1 2,-0.1 57,-0.1 -0.446 116.5 0.3 -65.6 124.5 -2.2 5.1 12.3 37 25 H G T 3 S+ 0 0 10 -2,-0.3 -29,-0.4 2,-0.1 -1,-0.3 0.763 89.4 133.4 66.8 37.2 0.9 7.2 13.1 38 26 H M S < S+ 0 0 9 -3,-1.5 -2,-0.1 1,-0.3 -32,-0.1 0.672 77.2 28.8 -86.1 -22.9 1.1 5.9 16.6 39 27 H S > + 0 0 13 -4,-0.2 3,-1.6 102,-0.1 -1,-0.3 -0.600 65.8 170.6-139.1 73.3 4.8 5.2 16.5 40 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.1 0, 0.0 51,-0.1 0.666 80.3 55.4 -60.6 -20.6 6.3 7.7 14.0 41 29 H W T 3 S+ 0 0 2 101,-0.2 18,-0.9 103,-0.1 104,-0.1 0.656 77.5 117.5 -86.5 -21.3 9.8 6.6 15.2 42 30 H Q E < -J 58 0C 4 -3,-1.6 49,-0.9 16,-0.2 50,-0.3 -0.250 44.5-174.4 -52.1 129.3 9.3 2.9 14.5 43 31 H V E -JK 57 90C 0 14,-2.7 14,-1.4 47,-0.2 2,-0.4 -0.901 17.9-137.1-125.9 155.3 11.7 1.7 11.8 44 32 H M E -JK 56 89C 0 45,-1.3 45,-1.8 -2,-0.3 2,-0.6 -0.962 9.3-142.1-114.0 130.0 12.1 -1.7 10.0 45 33 H L E - K 0 88C 0 10,-3.9 9,-3.5 -2,-0.4 2,-0.4 -0.866 32.6-179.3 -89.3 120.5 15.5 -3.3 9.4 46 34 H F E -JK 53 87C 0 41,-2.4 41,-2.9 -2,-0.6 2,-0.4 -0.964 18.5-143.9-129.2 138.0 15.2 -4.8 5.9 47 35 H R E > -JK 52 86C 57 5,-2.2 5,-0.8 -2,-0.4 39,-0.2 -0.845 9.6-141.3-109.0 140.6 17.6 -6.8 3.8 48 36 H K T 5S+ 0 0 77 37,-1.3 3,-0.4 -2,-0.4 -1,-0.2 0.986 84.7 48.3 -53.9 -75.2 18.0 -6.7 0.1 49 36AH S T 5S+ 0 0 109 1,-0.4 -1,-0.3 36,-0.1 2,-0.0 -0.964 123.6 21.1-123.5 114.5 18.6 -10.4 -0.7 50 37 H P T 5S- 0 0 66 0, 0.0 -1,-0.4 0, 0.0 -3,-0.3 0.367 98.2-135.5 -85.3 134.0 16.7 -12.2 0.6 51 38 H Q T 5 + 0 0 46 -3,-0.4 2,-0.3 -5,-0.1 230,-0.2 -0.304 55.0 128.8 -51.6 116.9 14.1 -9.4 1.0 52 39 H E E < -J 47 0C 72 -5,-0.8 -5,-2.2 227,-0.1 2,-0.6 -0.938 64.7 -89.2-171.0 155.5 13.0 -10.0 4.6 53 40 H L E +J 46 0C 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.660 35.2 177.6 -78.1 116.4 12.5 -8.2 7.9 54 41 H L E - 0 0 19 -9,-3.5 2,-0.2 -2,-0.6 -1,-0.2 0.960 56.3 -45.5 -78.9 -70.7 15.6 -8.3 10.1 55 42 H b E - 0 0 4 -10,-0.3 -10,-3.9 169,-0.1 -1,-0.3 -0.788 53.2 -89.3-148.2-174.6 14.5 -6.2 13.1 56 43 H G E +J 44 0C 1 169,-3.1 12,-0.4 -12,-0.2 2,-0.3 -0.558 40.4 172.2 -98.4 166.6 12.8 -3.2 14.5 57 44 H A E -J 43 0C 0 -14,-1.4 -14,-2.7 -2,-0.2 2,-0.3 -0.927 23.5-119.9-164.4 173.4 14.6 0.1 15.2 58 45 H S E -JL 42 66C 0 8,-1.3 8,-2.0 -2,-0.3 2,-0.5 -0.946 15.8-127.3-130.0 150.5 13.8 3.7 16.2 59 46 H L E + L 0 65C 0 -18,-0.9 86,-2.5 -2,-0.3 6,-0.2 -0.865 30.5 168.0 -97.8 119.8 14.4 7.1 14.6 60 47 H I - 0 0 24 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.530 67.8 -7.4-109.3 -15.4 16.2 9.4 17.0 61 48 H S S S- 0 0 33 3,-1.2 -1,-0.4 85,-0.1 3,-0.3 -0.893 88.0 -79.8-164.7-178.7 17.2 12.2 14.6 62 49 H D S S+ 0 0 72 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.555 129.3 23.9 -73.3 -11.7 17.0 12.9 10.9 63 50 H R S S+ 0 0 56 72,-0.2 69,-2.5 1,-0.1 2,-0.4 0.343 109.9 81.8-131.3 -0.3 20.1 10.8 10.2 64 51 H W E - M 0 131C 18 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.2 -0.957 44.9-178.7-123.0 134.8 20.3 8.4 13.2 65 52 H V E -LM 59 130C 0 65,-2.2 65,-3.1 -2,-0.4 2,-0.5 -0.983 14.6-150.0-128.4 137.6 18.6 5.1 13.9 66 53 H L E +LM 58 129C 0 -8,-2.0 -8,-1.3 -2,-0.4 2,-0.2 -0.943 27.5 152.8-115.2 115.4 19.0 3.1 17.1 67 54 H T E - M 0 128C 0 61,-1.5 61,-2.4 -2,-0.5 2,-0.3 -0.672 49.8 -81.0-130.1 178.7 18.7 -0.7 17.1 68 55 H A > - 0 0 0 -12,-0.4 3,-1.4 59,-0.3 4,-0.4 -0.735 35.1-132.5 -83.3 136.0 20.0 -3.7 19.1 69 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.3 3,-2.0 0.811 103.0 67.3 -58.3 -36.4 23.5 -4.8 18.0 70 57 H H G 34 S+ 0 0 20 1,-0.3 -1,-0.3 2,-0.2 9,-0.1 0.641 87.0 70.7 -61.5 -16.9 22.5 -8.5 17.8 71 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.861 116.8 20.6 -64.2 -33.7 20.4 -7.5 14.9 72 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-3.0 -4,-0.4 2,-0.5 0.758 129.5 42.3-105.4 -36.2 23.6 -6.9 12.9 73 60 H L E < +P 80 0D 43 -4,-2.9 7,-0.2 7,-0.2 -1,-0.2 -0.967 53.5 133.7-127.7 119.2 26.2 -9.0 14.8 74 60AH Y E > > -P 79 0D 49 5,-3.9 5,-2.7 -2,-0.5 3,-2.4 -0.457 21.5-177.4-160.1 77.6 25.6 -12.5 16.2 75 60BH P G > 5S+ 0 0 44 0, 0.0 3,-3.8 0, 0.0 -1,-0.1 0.813 79.4 68.1 -48.5 -44.8 28.5 -14.9 15.4 76 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.737 113.6 32.2 -48.6 -29.8 26.8 -17.9 17.1 77 60DH W G < 5S- 0 0 168 -3,-2.4 3,-0.1 2,-0.1 0, 0.0 0.114 117.2-114.7-112.1 14.2 24.3 -17.7 14.3 78 60EH D T < 5 + 0 0 151 -3,-3.8 2,-0.5 1,-0.2 -5,-0.0 0.805 63.8 157.0 55.6 29.4 26.9 -16.5 11.9 79 60FH K E < +P 74 0D 44 -5,-2.7 -5,-3.9 -9,-0.1 -1,-0.2 -0.817 1.5 145.2 -89.8 122.9 24.9 -13.2 11.7 80 60GH N E -P 73 0D 105 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.548 22.7-172.1-162.9 88.9 27.0 -10.2 10.7 81 60HH F - 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