==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-JUL-11 3T5F . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13117.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 61.4 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 26.2 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.7 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 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 . 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 1CL E > 0 0 95 0, 0.0 3,-1.8 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0-107.7 14.8 18.7 18.4 2 1BL A T 3 + 0 0 86 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.711 360.0 49.9 -62.7 -18.1 12.9 21.3 20.4 3 1AL D T > S+ 0 0 72 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.268 83.5 138.6-103.8 8.5 9.8 19.7 19.0 4 1 L a T < + 0 0 22 -3,-1.8 143,-0.2 1,-0.2 144,-0.1 -0.161 64.6 15.5 -59.1 147.9 10.8 16.1 19.8 5 2 L G T 3 S+ 0 0 0 141,-2.8 237,-2.0 1,-0.2 2,-0.6 0.552 90.4 114.9 71.1 9.6 8.1 13.7 21.1 6 3 L L < - 0 0 35 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.950 61.1-140.7-112.3 109.8 5.1 15.7 20.1 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.543 5.4-139.1 -78.4 132.0 3.1 13.8 17.5 8 5 L P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.838 104.0 42.6 -53.6 -38.0 1.6 15.8 14.6 9 6 L L T 3 5S+ 0 0 32 133,-0.4 31,-0.1 30,-0.4 -2,-0.1 0.452 130.3 19.8 -93.3 1.4 -1.6 13.8 14.6 10 7 L F T X>>S+ 0 0 15 -3,-1.5 5,-2.4 29,-0.1 3,-1.6 0.427 127.9 24.6-130.2 -88.7 -2.0 13.7 18.4 11 8 L E G >45S+ 0 0 30 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.881 120.0 57.3 -54.2 -40.9 -0.2 16.1 20.8 12 9 L K G 34> S+ 0 0 47 2,-0.1 3,-1.1 1,-0.1 4,-0.8 0.391 85.0 100.4-129.9 4.5 -4.5 3.8 25.1 20 14CL E H >> S+ 0 0 13 -3,-0.4 4,-2.1 1,-0.3 3,-0.6 0.833 78.7 66.1 -62.8 -27.7 -2.2 6.6 26.3 21 14DL R H 3> S+ 0 0 128 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.854 92.5 61.6 -59.6 -34.4 -4.5 7.0 29.3 22 14EL E H <> S+ 0 0 51 -3,-1.1 4,-0.8 2,-0.2 -1,-0.2 0.872 105.7 46.8 -58.1 -38.0 -3.4 3.5 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.2 -3,-0.6 4,-0.7 0.958 111.2 50.0 -68.2 -50.4 0.2 4.8 30.7 24 14GL L H >< S+ 0 0 89 -4,-2.1 3,-1.5 1,-0.3 -2,-0.2 0.914 107.1 55.4 -55.8 -44.2 -0.8 8.0 32.5 25 14HL E H 3< S+ 0 0 130 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.742 103.8 55.4 -63.1 -22.9 -2.9 6.0 35.0 26 14IL S H << S+ 0 0 17 -3,-1.2 2,-1.8 -4,-0.8 -1,-0.3 0.611 83.9 87.9 -83.3 -14.2 0.2 3.9 35.9 27 14JL Y << 0 0 27 -3,-1.5 -1,-0.2 -4,-0.7 136,-0.1 -0.569 360.0 360.0 -87.3 76.5 2.3 6.9 36.7 28 14KL I 0 0 168 -2,-1.8 -2,-0.1 0, 0.0 135,-0.1 -0.514 360.0 360.0 -89.4 360.0 1.2 7.0 40.4 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 0.000 360.0 360.0 360.0 126.1 4.5 -8.0 19.1 31 17 H V B -A 222 0A 9 191,-2.7 191,-1.4 1,-0.2 143,-0.1 -0.819 360.0 -0.8 -97.1 131.0 2.6 -10.6 20.9 32 18 H E S S+ 0 0 119 141,-0.5 -1,-0.2 -2,-0.5 188,-0.2 0.782 101.6 122.2 64.7 31.1 -0.9 -9.7 22.3 33 19 H G - 0 0 22 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.193 53.7-119.9-100.7-161.4 -0.8 -6.2 21.0 34 20 H S E -B 185 0B 80 151,-2.2 151,-2.4 -2,-0.1 2,-0.1 -0.910 35.4 -76.5-138.8 165.6 -3.1 -4.2 18.7 35 21 H D E -B 184 0B 110 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.424 52.9-118.5 -61.8 134.4 -2.9 -2.4 15.4 36 22 H A - 0 0 6 147,-2.9 2,-0.2 -2,-0.1 -1,-0.1 -0.372 25.2-114.7 -66.3 152.3 -1.3 1.0 15.8 37 23 H E > - 0 0 41 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.536 47.7 -80.9 -78.8 157.0 -3.4 4.1 14.9 38 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.417 117.2 4.6 -61.4 130.0 -2.2 6.2 12.0 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.4 2,-0.1 -1,-0.3 0.630 91.3 128.2 70.9 14.8 0.7 8.5 13.1 40 26 H M S < S+ 0 0 7 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.800 83.1 22.2 -71.4 -29.6 0.7 6.9 16.6 41 27 H S > + 0 0 12 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.582 69.6 166.4-137.8 68.3 4.4 6.2 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.567 75.8 61.4 -72.3 -6.9 5.9 8.6 13.9 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.415 77.0 122.3 -89.3 -2.9 9.5 7.9 15.2 44 30 H Q E < -J 60 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.418 43.0-169.9 -63.6 131.7 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 -0.965 14.5-146.9-125.5 141.3 11.7 3.0 11.8 46 32 H M E -JK 58 91C 0 45,-2.6 45,-2.6 -2,-0.4 2,-0.6 -0.938 10.4-145.6-104.2 124.3 12.0 -0.2 9.9 47 33 H L E -JK 57 90C 1 10,-2.8 9,-3.0 -2,-0.5 10,-1.3 -0.816 25.6-164.7 -85.8 123.1 15.4 -1.6 9.2 48 34 H F E -JK 55 89C 0 41,-3.1 41,-2.4 -2,-0.6 2,-0.3 -0.932 16.8-135.5-121.7 129.3 15.2 -3.2 5.8 49 35 H R E > -JK 54 88C 80 5,-2.8 5,-1.0 -2,-0.4 39,-0.2 -0.648 9.9-150.1 -81.3 134.5 17.5 -5.7 4.1 50 36 H K T 5S+ 0 0 42 37,-2.3 3,-0.2 -2,-0.3 -1,-0.1 0.913 77.5 51.7 -69.9 -45.8 18.2 -4.9 0.4 51 36AH S T 5S+ 0 0 78 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.905 121.7 17.6-149.5 114.2 18.8 -8.5 -0.7 52 37 H P T 5S- 0 0 77 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.627 103.1-125.2 -72.8 160.2 16.9 -10.4 -0.1 53 38 H Q T 5 + 0 0 67 -3,-0.2 231,-0.3 -2,-0.2 2,-0.3 -0.618 58.2 124.5 -74.4 114.5 14.2 -7.7 0.6 54 39 H E E < -J 49 0C 73 -5,-1.0 -5,-2.8 -2,-0.6 2,-0.2 -0.984 65.1 -80.8-163.0 160.5 12.9 -8.4 4.1 55 40 H L E +J 48 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.506 38.7 174.1 -66.2 133.3 12.4 -6.9 7.6 56 41 H L E - 0 0 22 -9,-3.0 2,-0.3 1,-0.4 170,-0.2 0.741 55.3 -44.1-105.2 -40.0 15.6 -6.9 9.7 57 42 H b E -J 47 0C 1 -10,-1.3 -10,-2.8 170,-0.1 -1,-0.4 -0.976 53.1 -93.5-173.6 169.7 14.6 -5.0 12.8 58 43 H G E +J 46 0C 2 170,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.531 39.4 166.8 -91.7 175.6 12.9 -2.0 14.3 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.926 24.5-119.1-171.2 178.7 14.6 1.3 15.1 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.992 15.0-121.4-141.6 151.3 13.6 4.8 16.0 61 46 H L E + L 0 67C 0 -18,-2.2 86,-2.2 -2,-0.3 6,-0.2 -0.780 30.3 167.3 -91.4 120.4 14.1 8.3 14.7 62 47 H I - 0 0 21 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.524 68.9 -8.6-112.2 -8.1 15.9 10.7 17.1 63 48 H S S S- 0 0 32 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.939 88.2 -78.0-165.9-177.5 16.7 13.6 14.7 64 49 H D S S+ 0 0 55 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.632 129.2 22.5 -70.0 -9.3 16.5 14.3 11.0 65 50 H R S S+ 0 0 92 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.436 108.7 78.9-135.3 3.5 19.7 12.3 10.4 66 51 H W E - M 0 133C 6 67,-0.2 -4,-2.2 -3,-0.2 -3,-1.1 -0.943 48.1-172.3-123.7 135.9 20.1 9.9 13.3 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.5 -2,-0.4 2,-0.4 -0.975 12.7-148.0-125.0 136.0 18.4 6.5 13.9 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.3 -0.832 29.1 147.7-105.9 138.6 18.7 4.5 17.1 69 54 H T E - M 0 130C 0 61,-2.7 61,-2.3 -2,-0.4 2,-0.3 -0.867 48.6 -74.6-151.2-175.6 18.6 0.7 17.2 70 55 H A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.3 4,-0.4 -0.729 33.2-132.7 -87.6 141.1 19.9 -2.4 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.2 3,-2.0 0.867 105.3 63.8 -57.8 -36.8 23.5 -3.5 18.3 72 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.648 90.0 67.7 -69.7 -12.0 22.3 -7.1 17.8 73 58 H b G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.743 116.9 24.0 -70.3 -24.9 20.3 -5.9 14.8 74 59 H L T <4 S+ 0 0 1 -3,-2.0 9,-2.7 -4,-0.4 2,-0.4 0.714 131.1 32.3-110.8 -32.4 23.6 -5.2 13.1 75 60 H L E < +P 82 0D 34 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.943 56.6 138.9-138.6 111.1 26.2 -7.4 14.8 76 60AH Y E > > -P 81 0D 48 5,-2.8 3,-1.9 -2,-0.4 5,-1.9 -0.595 21.4-174.6-151.1 84.6 25.5 -10.9 16.2 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.768 78.7 68.7 -55.9 -32.7 28.2 -13.4 15.5 78 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.807 111.5 35.5 -57.8 -25.8 26.4 -16.4 17.0 79 60DH W G < 5S- 0 0 183 -3,-1.9 3,-0.1 2,-0.1 -3,-0.0 0.123 119.0-108.9-110.3 17.1 24.0 -16.1 14.1 80 60EH D T < 5 + 0 0 157 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.838 67.3 153.0 59.9 35.9 26.6 -15.0 11.5 81 60FH K E < +P 76 0D 42 -5,-1.9 -5,-2.8 2,-0.0 -1,-0.2 -0.870 6.9 141.1-103.4 122.0 25.1 -11.5 11.5 82 60GH N E -P 75 0D 125 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.563 27.8-169.2-156.7 84.3 27.4 -8.6 10.6 83 60HH F - 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