==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-FEB-11 3QTV . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 291 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13025.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 61.5 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 26.8 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 . 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 . 19 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.6 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 0 1 2 0 0 0 1 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 1CL E > 0 0 79 0, 0.0 3,-1.6 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 147.0 15.2 18.6 18.2 2 1BL A T 3 + 0 0 95 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.762 360.0 46.5 -63.3 -24.6 13.2 21.3 20.0 3 1AL D T > S+ 0 0 70 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.268 84.1 139.7-102.6 10.0 10.0 19.7 18.7 4 1 L a T < + 0 0 20 -3,-1.6 143,-0.2 1,-0.2 144,-0.1 -0.157 64.5 17.5 -58.1 146.5 11.0 16.1 19.6 5 2 L G T 3 S+ 0 0 0 141,-2.9 237,-2.0 1,-0.2 2,-0.6 0.540 91.0 114.1 76.0 6.8 8.3 13.8 21.0 6 3 L L < - 0 0 31 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.942 61.4-140.7-112.0 109.5 5.3 15.8 19.9 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.4 -0.538 5.6-139.4 -78.2 131.9 3.3 13.9 17.3 8 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.853 103.9 42.1 -53.6 -37.3 1.8 15.9 14.4 9 6 L L T 3 5S+ 0 0 30 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.456 130.7 19.0 -96.2 1.2 -1.4 13.9 14.5 10 7 L F T X >S+ 0 0 14 -3,-1.4 5,-2.5 29,-0.1 3,-1.3 0.427 129.3 24.8-129.5 -87.8 -1.8 13.8 18.3 11 8 L E G > 5S+ 0 0 32 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.865 119.6 58.4 -52.8 -42.0 0.0 16.3 20.6 12 9 L K G 3 > S+ 0 0 40 2,-0.1 3,-1.3 1,-0.1 4,-0.8 0.398 85.6 100.6-129.4 3.1 -4.4 4.0 25.0 20 14CL E H >> S+ 0 0 12 -3,-0.3 4,-2.0 1,-0.3 3,-0.6 0.839 78.9 65.3 -61.8 -28.3 -2.1 6.8 26.1 21 14DL R H 3> S+ 0 0 130 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.846 92.1 63.3 -60.1 -32.1 -4.3 7.4 29.2 22 14EL E H <> S+ 0 0 52 -3,-1.3 4,-0.8 1,-0.2 -1,-0.2 0.890 105.1 46.1 -57.8 -39.6 -3.3 3.8 30.3 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.0 -3,-0.6 4,-0.7 0.954 111.1 50.7 -66.8 -49.3 0.3 5.1 30.6 24 14GL L H >< S+ 0 0 89 -4,-2.0 3,-1.5 1,-0.3 -2,-0.2 0.912 106.6 55.3 -57.2 -44.1 -0.7 8.3 32.4 25 14HL E H 3< S+ 0 0 131 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.764 103.9 55.3 -62.1 -25.1 -2.8 6.4 35.0 26 14IL S H << S+ 0 0 17 -3,-1.0 2,-1.9 -4,-0.8 -1,-0.3 0.629 83.5 89.6 -80.8 -15.1 0.3 4.2 35.8 27 14JL Y << 0 0 29 -3,-1.5 -1,-0.2 -4,-0.7 136,-0.0 -0.559 360.0 360.0 -86.9 78.2 2.4 7.2 36.6 28 14KL I 0 0 170 -2,-1.9 -1,-0.2 0, 0.0 -2,-0.1 0.333 360.0 360.0 -97.0 360.0 1.5 7.3 40.3 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 124.5 4.5 -7.9 19.2 31 17 H V B -A 222 0A 10 191,-2.8 191,-1.4 1,-0.2 143,-0.1 -0.818 360.0 -0.2 -97.5 133.5 2.4 -10.5 21.0 32 18 H E S S+ 0 0 127 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.793 101.8 124.3 62.0 31.5 -1.1 -9.6 22.3 33 19 H G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.192 53.0-122.3 -99.3-162.1 -0.9 -6.1 21.1 34 20 H S E -B 185 0B 58 151,-2.2 151,-2.6 -2,-0.1 2,-0.2 -0.905 35.2 -76.1-138.6 166.8 -3.2 -4.1 18.8 35 21 H D E -B 184 0B 110 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.467 52.0-118.5 -63.3 133.4 -3.0 -2.3 15.5 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.2 -1,-0.1 -0.341 25.4-115.2 -63.4 150.6 -1.3 1.1 15.8 37 23 H E > - 0 0 42 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.513 47.7 -80.5 -78.2 157.7 -3.3 4.2 14.9 38 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.421 117.3 4.2 -60.4 129.9 -2.1 6.3 11.9 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.638 91.0 128.8 71.0 14.6 0.8 8.5 13.0 40 26 H M S < S+ 0 0 3 -3,-1.9 -2,-0.1 1,-0.3 -33,-0.1 0.821 83.1 22.1 -70.1 -30.4 0.8 7.0 16.5 41 27 H S > + 0 0 8 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.587 69.4 165.9-136.7 69.9 4.5 6.3 16.4 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.590 76.0 61.6 -73.1 -6.9 6.0 8.6 13.8 43 29 H W T 3 S+ 0 0 1 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.460 77.1 122.1 -88.7 -4.4 9.5 7.9 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.3 49,-1.0 16,-0.2 50,-0.4 -0.391 42.8-170.7 -61.7 131.1 9.1 4.2 14.2 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.956 14.8-146.6-124.5 142.1 11.8 3.0 11.7 46 32 H M E -JK 58 91C 0 45,-2.5 45,-2.6 -2,-0.4 2,-0.6 -0.952 10.3-145.2-105.5 125.2 12.0 -0.3 9.8 47 33 H L E -JK 57 90C 2 10,-2.9 9,-3.1 -2,-0.5 10,-1.3 -0.817 25.7-165.3 -85.4 123.9 15.5 -1.7 9.1 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.4 -2,-0.6 2,-0.3 -0.953 16.8-135.4-125.2 124.9 15.1 -3.4 5.7 49 35 H R E > -JK 54 88C 83 5,-2.9 5,-1.1 -2,-0.5 39,-0.2 -0.587 10.9-148.2 -78.0 139.2 17.5 -5.8 4.1 50 36 H K T 5S+ 0 0 35 37,-2.4 3,-0.3 1,-0.3 -1,-0.1 0.893 77.9 49.4 -77.6 -41.3 18.2 -5.1 0.4 51 36AH S T 5S+ 0 0 81 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.899 121.3 20.6-151.6 115.7 18.7 -8.6 -0.8 52 37 H P T 5S- 0 0 80 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.617 103.8-125.3 -71.6 154.7 16.8 -10.6 -0.1 53 38 H Q T 5 + 0 0 54 -3,-0.3 232,-0.3 -2,-0.1 2,-0.3 -0.559 57.7 128.7 -70.5 114.1 14.2 -7.8 0.5 54 39 H E E < -J 49 0C 65 -5,-1.1 -5,-2.9 -2,-0.6 2,-0.2 -0.991 63.6 -85.5-163.2 156.5 13.0 -8.4 4.1 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.494 38.9 172.5 -64.3 132.7 12.3 -6.9 7.5 56 41 H L E - 0 0 27 -9,-3.1 2,-0.3 1,-0.4 170,-0.2 0.719 55.1 -41.2-107.1 -38.9 15.5 -7.0 9.6 57 42 H b E -J 47 0C 1 -10,-1.3 -10,-2.9 170,-0.1 -1,-0.4 -0.981 52.8 -95.1-172.4 169.4 14.6 -5.0 12.7 58 43 H G E +J 46 0C 2 170,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.519 39.5 167.3 -93.6 175.6 12.9 -2.0 14.2 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.921 25.0-118.3-172.2 176.6 14.6 1.3 15.0 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.5 -0.988 14.9-123.3-139.6 148.8 13.7 4.8 15.9 61 46 H L E + L 0 67C 0 -18,-2.2 86,-2.1 -2,-0.3 6,-0.2 -0.788 29.6 168.6 -90.4 123.1 14.2 8.3 14.5 62 47 H I - 0 0 14 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.508 67.6 -10.7-114.7 -7.7 16.0 10.7 16.9 63 48 H S S S- 0 0 28 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.937 88.1 -76.7-168.3-175.7 16.8 13.5 14.5 64 49 H D S S+ 0 0 72 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.654 129.4 23.5 -71.4 -10.3 16.7 14.3 10.8 65 50 H R S S+ 0 0 61 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.416 108.7 77.9-131.9 -1.8 19.9 12.3 10.2 66 51 H W E - M 0 133C 4 67,-0.2 -4,-2.4 -3,-0.2 -3,-1.1 -0.948 47.9-173.0-123.2 135.9 20.2 9.8 13.1 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.3 -2,-0.4 2,-0.4 -0.973 12.9-148.5-124.5 135.7 18.5 6.5 13.8 68 53 H L E +LM 60 131C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.840 28.7 147.9-106.1 138.2 18.8 4.4 16.9 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.1 -2,-0.4 2,-0.4 -0.855 49.0 -74.4-150.4-174.5 18.6 0.6 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.2 4,-0.4 -0.745 33.5-133.0 -88.7 139.1 19.9 -2.5 18.9 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-2.1 0.869 105.2 64.0 -56.5 -37.9 23.4 -3.6 18.2 72 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.666 90.2 67.5 -66.5 -13.7 22.3 -7.2 17.7 73 58 H b G <4 S+ 0 0 1 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.749 117.0 24.3 -69.0 -24.4 20.3 -6.0 14.7 74 59 H L T <4 S+ 0 0 2 -3,-2.1 9,-2.7 -4,-0.4 2,-0.4 0.700 130.4 32.3-111.9 -30.5 23.6 -5.3 13.0 75 60 H L E < +P 82 0D 30 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.941 55.6 137.3-140.5 113.0 26.1 -7.5 14.7 76 60AH Y E > > -P 81 0D 51 5,-2.9 3,-2.1 -2,-0.4 5,-1.9 -0.545 22.2-173.8-155.2 83.1 25.5 -11.0 16.1 77 60BH P G > 5S+ 0 0 47 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.747 80.0 68.0 -51.7 -34.3 28.3 -13.5 15.3 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.811 111.3 36.4 -59.3 -25.5 26.5 -16.5 16.8 79 60DH W G < 5S- 0 0 168 -3,-2.1 3,-0.1 2,-0.1 -3,-0.0 0.101 119.0-109.9-109.0 19.5 23.9 -16.2 14.0 80 60EH D T < 5 + 0 0 155 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.826 67.6 152.3 56.7 34.2 26.5 -15.1 11.4 81 60FH K E < +P 76 0D 40 -5,-1.9 -5,-2.9 2,-0.0 -1,-0.2 -0.865 6.0 140.1-101.4 122.2 25.1 -11.6 11.4 82 60GH N E -P 75 0D 124 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.568 28.2-169.4-157.9 85.2 27.4 -8.7 10.5 83 60HH F - 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