==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-DEC-07 3BIU . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.GERLACH,M.SMOLINSKI,H.STEUBER,C.A.SOTRIFFER,A.HEINE,D.G.HA . 288 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13110.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.5 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 27.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 22 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 . 5 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 0 118 0, 0.0 147,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -15.6 13.1 20.1 21.1 2 1AL D > + 0 0 68 145,-0.1 3,-1.1 144,-0.1 146,-0.1 -0.008 360.0 127.6-131.9 4.2 10.0 19.5 19.1 3 1 L a T 3 + 0 0 25 1,-0.2 144,-0.2 144,-0.1 3,-0.1 -0.233 60.9 22.6 -67.0 153.5 10.7 15.9 19.8 4 2 L G T 3 S+ 0 0 0 142,-2.6 238,-1.6 1,-0.2 2,-0.6 0.513 91.4 114.0 72.6 3.2 8.0 13.6 21.3 5 3 L L < - 0 0 43 -3,-1.1 -1,-0.2 141,-0.3 236,-0.1 -0.955 57.8-149.9-109.9 108.7 5.2 15.8 20.0 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.9 -0.708 9.8-139.9 -91.3 126.6 3.2 13.9 17.3 7 5 L P T 3 5S+ 0 0 10 0, 0.0 5,-0.2 0, 0.0 -1,-0.1 0.804 101.6 44.8 -46.1 -44.6 1.6 15.9 14.5 8 6 L L T 3 5S+ 0 0 31 134,-0.5 32,-0.1 31,-0.3 134,-0.0 0.388 130.5 17.8 -91.7 4.2 -1.6 13.8 14.5 9 7 L F T X >S+ 0 0 14 -3,-1.9 5,-3.1 30,-0.1 3,-0.9 0.363 129.6 23.7-134.0 -89.8 -2.0 13.7 18.2 10 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.859 118.7 59.0 -56.0 -39.9 -0.2 16.1 20.6 11 9 L K G 3 - 0 0 7 -2,-0.3 3,-0.8 24,-0.1 4,-0.5 -0.472 37.6 -97.8 -85.9 164.8 -4.7 8.0 21.1 17 14AL K T 3 S+ 0 0 175 1,-0.2 4,-0.1 -2,-0.2 -1,-0.1 0.603 113.5 27.8 -64.7 -16.0 -6.8 5.2 22.4 18 14BL T T >> S+ 0 0 42 2,-0.1 4,-0.8 1,-0.1 3,-0.6 0.449 85.6 96.9-132.1 9.6 -4.5 3.8 25.1 19 14CL E H X> S+ 0 0 14 -3,-0.8 4,-2.3 1,-0.2 3,-0.7 0.830 80.6 62.6 -67.3 -34.1 -2.2 6.7 26.3 20 14DL R H 3> S+ 0 0 130 -4,-0.5 4,-2.7 1,-0.3 -1,-0.2 0.849 95.4 61.7 -60.3 -31.2 -4.5 7.4 29.3 21 14EL E H <> S+ 0 0 49 -3,-0.6 4,-0.9 2,-0.2 -1,-0.3 0.881 105.5 46.7 -61.1 -36.4 -3.6 3.8 30.5 22 14FL L H XX S+ 0 0 1 -4,-0.8 4,-1.0 -3,-0.7 3,-0.7 0.936 110.9 52.4 -65.8 -45.6 0.0 4.9 30.7 23 14GL L H >< S+ 0 0 88 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.907 105.6 53.3 -58.7 -40.7 -1.0 8.1 32.5 24 14HL E H 3< S+ 0 0 127 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.766 105.5 55.5 -70.9 -20.6 -3.0 6.2 35.1 25 14IL S H << S+ 0 0 16 -4,-0.9 2,-1.7 -3,-0.7 -1,-0.3 0.692 89.8 78.2 -79.8 -19.7 0.1 4.0 35.8 26 14JL Y << + 0 0 11 -4,-1.0 -1,-0.2 -3,-0.9 137,-0.1 -0.578 58.3 164.0 -85.7 76.1 2.2 7.1 36.5 27 14KL I 0 0 129 -2,-1.7 -1,-0.2 1,-0.2 -3,-0.1 0.479 360.0 360.0 -83.1 5.1 0.8 7.7 40.0 28 14LL D 0 0 145 129,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.685 360.0 360.0 -95.4 360.0 3.6 10.0 41.3 29 !* 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 30 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 127.7 4.5 -8.0 19.2 31 17 H V B -A 222 0A 11 191,-2.6 191,-1.7 1,-0.2 143,-0.1 -0.877 360.0 -0.8-102.8 129.9 2.4 -10.7 20.9 32 18 H E S S+ 0 0 118 141,-0.5 -1,-0.2 -2,-0.5 188,-0.2 0.874 102.5 118.8 64.7 41.2 -1.0 -9.9 22.3 33 19 H G - 0 0 25 -3,-0.4 2,-0.3 140,-0.1 153,-0.2 -0.302 57.1-113.3-112.3-157.0 -0.9 -6.2 21.3 34 20 H S E -B 185 0B 71 151,-2.9 151,-2.9 -2,-0.1 2,-0.2 -0.895 33.9 -79.3-137.8 166.6 -3.1 -4.3 18.9 35 21 H D E -B 184 0B 111 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.496 52.5-124.9 -61.9 128.2 -3.0 -2.5 15.5 36 22 H A - 0 0 8 147,-3.5 2,-0.2 -2,-0.2 -1,-0.1 -0.215 24.1-112.1 -64.7 167.6 -1.4 0.9 16.0 37 23 H E > - 0 0 46 1,-0.1 3,-2.1 147,-0.0 4,-0.4 -0.660 44.6 -77.9 -94.7 159.1 -3.2 4.0 14.9 38 24 H I T 3 S- 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.381 117.6 -0.8 -58.2 124.1 -2.1 6.2 12.0 39 25 H G T 3 S+ 0 0 12 -2,-0.2 -31,-0.3 55,-0.1 -1,-0.3 0.643 91.6 127.1 70.4 18.9 0.8 8.4 13.2 40 26 H M S < S+ 0 0 6 -3,-2.1 -2,-0.1 1,-0.3 -24,-0.1 0.795 84.1 26.2 -74.4 -26.9 0.7 6.9 16.7 41 27 H S > + 0 0 14 -4,-0.4 3,-1.9 102,-0.1 -1,-0.3 -0.604 68.9 164.2-136.0 70.2 4.4 6.1 16.5 42 28 H P T 3 S+ 0 0 1 0, 0.0 103,-2.2 0, 0.0 51,-0.2 0.563 74.5 61.8 -71.9 -5.4 6.0 8.5 14.0 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.8 103,-0.1 2,-0.1 0.500 77.4 124.2 -91.2 -6.4 9.5 7.8 15.3 44 30 H Q E < -J 60 0C 3 -3,-1.9 49,-0.8 16,-0.2 50,-0.5 -0.354 41.8-169.7 -66.1 126.6 9.0 4.2 14.2 45 31 H V E -JK 59 92C 0 14,-2.6 14,-1.0 47,-0.1 2,-0.6 -0.945 14.9-144.6-122.3 138.0 11.7 2.9 11.8 46 32 H M E -JK 58 91C 0 45,-2.6 45,-2.2 -2,-0.4 2,-0.7 -0.881 10.1-146.6-100.0 119.4 11.9 -0.3 9.8 47 33 H L E -JK 57 90C 0 10,-3.4 9,-4.1 -2,-0.6 10,-1.2 -0.716 28.6-166.1 -79.7 117.3 15.3 -1.9 9.3 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.3 -2,-0.7 2,-0.4 -0.897 18.3-136.8-118.6 137.9 15.0 -3.4 5.9 49 35 H R E > -JK 54 88C 81 5,-3.6 5,-1.3 -2,-0.5 39,-0.2 -0.777 8.9-152.5 -90.6 130.7 17.2 -5.9 4.1 50 36 H K T 5S+ 0 0 49 37,-1.5 3,-0.5 -2,-0.4 -1,-0.1 0.929 77.1 42.5 -65.4 -57.9 17.9 -5.1 0.4 51 36AH S T 5S+ 0 0 83 1,-0.5 -1,-0.3 36,-0.3 2,-0.1 -0.901 124.4 24.4-144.7 112.6 18.5 -8.7 -0.9 52 37 H P T 5S- 0 0 79 0, 0.0 -1,-0.5 0, 0.0 2,-0.4 0.424 103.6-129.6 -79.8 141.3 16.6 -10.6 0.0 53 38 H Q T 5 + 0 0 63 -3,-0.5 230,-0.3 -2,-0.1 2,-0.3 -0.379 56.0 131.8 -55.1 107.5 14.0 -7.9 0.7 54 39 H E E < -J 49 0C 74 -5,-1.3 -5,-3.6 -2,-0.4 2,-0.3 -0.980 64.1 -87.2-155.8 162.0 13.0 -8.7 4.3 55 40 H L E -J 48 0C 26 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.588 36.5-178.7 -72.2 134.5 12.4 -7.0 7.6 56 41 H L E - 0 0 22 -9,-4.1 2,-0.3 1,-0.5 -8,-0.2 0.765 54.9 -55.5 -97.2 -36.8 15.7 -6.9 9.6 57 42 H b E -J 47 0C 2 -10,-1.2 -10,-3.4 170,-0.1 -1,-0.5 -0.962 53.5 -86.7 171.9 170.9 14.5 -5.2 12.8 58 43 H G E +J 46 0C 3 170,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.487 41.2 165.6-100.4 177.8 12.9 -2.2 14.3 59 44 H A E -J 45 0C 1 -14,-1.0 -14,-2.6 -2,-0.2 2,-0.3 -0.896 26.0-114.6-177.5 173.9 14.5 1.1 15.2 60 45 H S E -JL 44 68C 0 8,-2.6 8,-2.3 -2,-0.3 2,-0.6 -0.948 15.2-125.0-135.4 153.2 13.7 4.7 16.1 61 46 H L E + L 0 67C 0 -18,-1.8 86,-2.0 -2,-0.3 6,-0.2 -0.875 30.2 166.8 -98.2 120.4 14.2 8.1 14.6 62 47 H I - 0 0 27 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.479 69.3 -3.2-115.3 -6.3 15.9 10.5 17.1 63 48 H S S S- 0 0 37 3,-1.2 -1,-0.3 85,-0.1 3,-0.2 -0.902 85.8 -88.7-164.8-179.7 16.8 13.4 14.7 64 49 H D S S+ 0 0 72 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.609 128.8 31.6 -80.2 -5.2 16.5 14.0 11.0 65 50 H R S S+ 0 0 69 72,-0.2 69,-2.2 1,-0.1 2,-0.4 0.385 109.9 72.3-123.8 -0.6 19.9 12.3 10.5 66 51 H W E - M 0 133C 16 -3,-0.2 -4,-2.5 67,-0.2 -3,-1.2 -0.972 48.5-175.3-132.0 135.5 20.1 9.7 13.3 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.3 -2,-0.4 2,-0.3 -0.980 12.7-151.1-122.8 132.0 18.4 6.4 13.9 68 53 H L E +LM 60 131C 0 -8,-2.3 -8,-2.6 -2,-0.4 2,-0.2 -0.778 27.7 141.3-106.7 143.5 18.7 4.2 17.0 69 54 H T E - M 0 130C 0 61,-2.0 61,-2.4 -2,-0.3 2,-0.3 -0.868 52.0 -64.5-158.7-171.7 18.4 0.4 17.2 70 55 H A > - 0 0 0 -12,-0.4 3,-1.6 59,-0.3 4,-0.4 -0.694 34.6-132.2 -91.0 143.7 19.9 -2.7 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.3 3,-2.2 0.916 105.8 63.1 -60.7 -41.2 23.5 -3.7 18.3 72 57 H H G 34 S+ 0 0 17 1,-0.3 -1,-0.3 2,-0.2 177,-0.0 0.697 87.7 72.3 -57.8 -17.8 22.4 -7.3 17.8 73 58 H b G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.805 116.7 19.5 -68.1 -23.0 20.4 -6.1 14.7 74 59 H L T <4 S+ 0 0 0 -3,-2.2 9,-1.9 -4,-0.4 2,-0.5 0.743 130.0 40.7-111.5 -37.9 23.7 -5.6 12.9 75 60 H L E < +P 82 0D 38 -4,-2.8 7,-0.2 7,-0.2 -1,-0.2 -0.918 54.4 136.0-125.7 111.2 26.2 -7.6 14.8 76 60AH Y E >>> -P 81 0D 52 5,-3.5 3,-2.6 -2,-0.5 5,-1.8 -0.486 22.0-175.7-150.9 79.2 25.6 -11.1 16.2 77 60BH P G >45S+ 0 0 45 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.772 79.3 67.1 -45.6 -44.9 28.5 -13.5 15.5 78 60CH P G 345S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.775 113.4 33.3 -49.8 -27.8 26.8 -16.6 17.0 79 60DH W G <45S- 0 0 169 -3,-2.6 3,-0.1 2,-0.1 -4,-0.0 0.428 118.1-108.7-106.8 -0.2 24.3 -16.3 14.1 80 60EH D T <<5 + 0 0 154 -3,-1.7 2,-0.6 -4,-0.6 -5,-0.0 0.800 64.9 156.9 72.6 33.5 26.8 -15.0 11.5 81 60FH K E < +P 76 0D 41 -5,-1.8 -5,-3.5 1,-0.1 -1,-0.2 -0.835 5.5 138.7 -95.1 119.1 25.1 -11.6 11.6 82 60GH N E +P 75 0D 121 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.482 23.9 179.0-157.8 74.6 27.4 -8.8 10.5 83 60HH F - 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