==== 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 3QTO . 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) . 13005.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 60.7 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 26.9 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 . 18 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.4 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 . 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 82 0, 0.0 3,-1.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 148.2 15.1 18.1 18.4 2 1BL A T 3 + 0 0 92 1,-0.2 0, 0.0 0, 0.0 0, 0.0 0.804 360.0 44.1 -64.5 -28.2 13.1 20.9 20.0 3 1AL D T > S+ 0 0 66 144,-0.0 3,-1.3 2,-0.0 -1,-0.2 0.269 84.5 138.7-102.8 10.4 10.0 19.1 18.7 4 1 L a T < + 0 0 18 -3,-1.0 143,-0.2 1,-0.2 144,-0.1 -0.162 66.1 17.5 -58.5 147.3 11.0 15.6 19.6 5 2 L G T 3 S+ 0 0 0 141,-2.8 237,-2.0 1,-0.2 2,-0.6 0.540 91.8 113.2 75.0 6.6 8.3 13.3 21.1 6 3 L L < - 0 0 29 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.949 61.4-141.3-113.1 111.3 5.3 15.3 19.9 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.4 -0.547 6.2-139.1 -81.0 134.3 3.4 13.4 17.3 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.851 104.1 42.2 -54.8 -38.9 1.9 15.4 14.4 9 6 L L T 3 5S+ 0 0 34 133,-0.5 31,-0.1 30,-0.3 -2,-0.0 0.426 130.8 18.9 -93.6 1.2 -1.4 13.4 14.5 10 7 L F T X>>S+ 0 0 14 -3,-1.4 5,-2.3 29,-0.1 3,-1.4 0.400 128.3 25.2-130.9 -89.8 -1.8 13.4 18.2 11 8 L E G >45S+ 0 0 32 1,-0.3 3,-1.1 3,-0.2 -5,-0.1 0.865 120.2 55.9 -52.5 -42.0 0.1 15.8 20.6 12 9 L K G 34> S+ 0 0 42 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.394 85.2 100.0-129.3 4.9 -4.4 3.6 25.0 20 14CL E H >> S+ 0 0 13 -3,-0.4 4,-2.0 1,-0.3 3,-0.6 0.833 78.7 66.0 -64.5 -27.1 -2.0 6.3 26.2 21 14DL R H 3> S+ 0 0 129 -4,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.830 92.2 62.4 -59.7 -30.9 -4.3 6.9 29.2 22 14EL E H <> S+ 0 0 48 -3,-1.2 4,-0.9 2,-0.2 -1,-0.2 0.877 105.0 47.1 -61.0 -38.7 -3.3 3.4 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.0 -3,-0.6 4,-0.7 0.959 111.0 49.9 -66.5 -49.8 0.3 4.6 30.6 24 14GL L H >< S+ 0 0 88 -4,-2.0 3,-1.5 1,-0.3 -2,-0.2 0.909 107.2 55.1 -56.9 -42.2 -0.6 7.8 32.5 25 14HL E H 3< S+ 0 0 130 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.769 104.0 55.7 -64.3 -24.8 -2.7 5.9 35.0 26 14IL S H << S+ 0 0 17 -3,-1.0 2,-1.8 -4,-0.9 -1,-0.3 0.636 83.4 88.9 -81.0 -15.3 0.3 3.7 35.8 27 14JL Y << 0 0 28 -3,-1.5 -1,-0.2 -4,-0.7 136,-0.0 -0.579 360.0 360.0 -86.7 80.1 2.5 6.7 36.7 28 14KL I 0 0 174 -2,-1.8 -1,-0.2 0, 0.0 -2,-0.1 0.576 360.0 360.0 -96.5 360.0 1.5 6.8 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 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.3 4.5 -8.4 19.2 31 17 H V B +A 222 0A 10 191,-2.7 191,-1.5 1,-0.2 143,-0.1 -0.825 360.0 0.3-100.6 134.3 2.4 -11.0 21.0 32 18 H E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.793 102.5 122.4 59.4 32.8 -1.1 -10.1 22.4 33 19 H G - 0 0 31 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.227 53.7-120.5-101.8-162.7 -0.9 -6.6 21.1 34 20 H S E -B 185 0B 59 151,-2.3 151,-2.3 -2,-0.1 2,-0.2 -0.893 34.2 -76.9-137.7 166.8 -3.1 -4.6 18.8 35 21 H D E -B 184 0B 107 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.476 52.3-119.0 -62.7 133.4 -2.9 -2.8 15.4 36 22 H A - 0 0 6 147,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.350 25.1-114.3 -64.4 151.9 -1.3 0.6 15.8 37 23 H E > - 0 0 47 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.526 47.3 -81.1 -79.3 156.3 -3.3 3.7 14.9 38 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.417 117.4 4.2 -60.0 129.2 -2.1 5.8 11.9 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.618 91.3 128.7 70.8 15.5 0.8 8.0 13.0 40 26 H M S < S+ 0 0 5 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.799 83.2 21.8 -71.7 -29.1 0.8 6.5 16.5 41 27 H S > + 0 0 9 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.573 69.8 166.7-138.0 69.8 4.6 5.8 16.5 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.582 75.5 61.2 -74.1 -6.0 6.0 8.1 13.8 43 29 H W T 3 S+ 0 0 1 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.440 76.6 121.4 -89.5 -3.8 9.6 7.4 15.0 44 30 H Q E < -J 60 0C 3 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.396 43.3-170.0 -66.0 134.8 9.2 3.7 14.2 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.2 47,-0.2 2,-0.5 -0.967 14.9-145.9-126.8 140.4 11.8 2.5 11.7 46 32 H M E -JK 58 91C 0 45,-2.6 45,-2.4 -2,-0.4 2,-0.5 -0.944 10.8-145.3-103.6 125.8 12.0 -0.8 9.8 47 33 H L E -JK 57 90C 0 10,-2.9 9,-3.1 -2,-0.5 10,-1.3 -0.815 25.9-165.0 -87.4 125.4 15.5 -2.2 9.1 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.2 -2,-0.5 2,-0.3 -0.953 17.2-134.5-125.9 127.5 15.2 -3.9 5.7 49 35 H R E > -JK 54 88C 83 5,-3.0 5,-1.1 -2,-0.4 39,-0.2 -0.611 11.2-148.1 -78.5 137.4 17.6 -6.3 4.1 50 36 H K T 5S+ 0 0 38 37,-2.3 3,-0.3 -2,-0.3 -1,-0.1 0.913 78.1 48.9 -73.4 -45.0 18.3 -5.5 0.4 51 36AH S T 5S+ 0 0 80 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.919 121.4 20.7-150.2 115.8 18.7 -9.1 -0.8 52 37 H P T 5S- 0 0 81 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.623 103.9-125.8 -71.6 153.8 16.8 -11.1 -0.1 53 38 H Q T 5 + 0 0 63 -3,-0.3 231,-0.3 -2,-0.1 2,-0.3 -0.556 57.8 127.2 -70.3 114.4 14.2 -8.3 0.5 54 39 H E E < -J 49 0C 71 -5,-1.1 -5,-3.0 -2,-0.6 2,-0.2 -0.988 63.5 -85.6-164.3 157.2 13.0 -8.9 4.1 55 40 H L E +J 48 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.519 37.2 173.9 -69.3 134.3 12.4 -7.4 7.5 56 41 H L E - 0 0 21 -9,-3.1 2,-0.3 1,-0.4 170,-0.2 0.739 55.3 -39.6-106.5 -38.6 15.5 -7.5 9.7 57 42 H b E -J 47 0C 2 -10,-1.3 -10,-2.9 170,-0.1 -1,-0.4 -0.981 53.7 -93.0-171.9 169.1 14.6 -5.5 12.8 58 43 H G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.493 40.3 166.2 -89.3 173.2 12.9 -2.6 14.3 59 44 H A E -J 45 0C 0 -14,-1.2 -14,-2.4 -2,-0.2 2,-0.3 -0.928 24.6-120.0-172.6 175.9 14.6 0.7 15.1 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.989 14.7-122.7-140.3 148.7 13.7 4.3 16.0 61 46 H L E + L 0 67C 0 -18,-2.2 86,-2.3 -2,-0.3 6,-0.2 -0.784 30.1 167.0 -89.5 122.3 14.2 7.8 14.5 62 47 H I - 0 0 16 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.519 68.5 -7.5-114.0 -8.6 16.0 10.1 16.9 63 48 H S S S- 0 0 30 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.930 86.5 -81.3-164.5-176.4 16.9 13.0 14.5 64 49 H D S S+ 0 0 73 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.643 129.3 26.6 -71.9 -8.7 16.7 13.7 10.8 65 50 H R S S+ 0 0 57 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.414 109.3 75.4-130.2 -5.6 20.0 11.8 10.3 66 51 H W E - M 0 133C 9 67,-0.2 -4,-2.4 -3,-0.2 -3,-1.1 -0.953 47.6-172.8-127.0 135.5 20.2 9.2 13.1 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.969 13.5-148.4-124.2 135.5 18.5 5.9 13.8 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.3 -0.833 28.9 148.0-105.4 137.3 18.8 3.9 17.0 69 54 H T E - M 0 130C 0 61,-2.5 61,-2.2 -2,-0.4 2,-0.4 -0.867 48.9 -74.0-150.1-175.4 18.6 0.1 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.4 -0.734 33.7-132.8 -86.3 139.6 19.9 -3.0 18.9 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-2.0 0.858 105.2 64.1 -56.5 -36.8 23.4 -4.0 18.2 72 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.662 90.4 66.7 -67.8 -13.1 22.3 -7.7 17.7 73 58 H b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.728 117.1 25.3 -71.5 -23.0 20.3 -6.5 14.7 74 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.5 -4,-0.4 2,-0.4 0.708 130.3 31.3-111.6 -30.7 23.6 -5.7 13.0 75 60 H L E < +P 82 0D 31 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.957 56.2 138.8-140.7 113.4 26.2 -8.0 14.7 76 60AH Y E > > -P 81 0D 51 5,-3.0 3,-2.1 -2,-0.4 5,-1.8 -0.555 21.7-174.0-154.7 83.3 25.5 -11.4 16.1 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.760 79.5 68.2 -51.9 -35.6 28.3 -13.9 15.3 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.789 111.1 36.6 -58.0 -25.1 26.5 -17.0 16.8 79 60DH W G < 5S- 0 0 168 -3,-2.1 3,-0.1 2,-0.1 -3,-0.0 0.076 119.0-109.1-110.2 19.7 24.0 -16.7 13.9 80 60EH D T < 5 + 0 0 156 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.825 68.3 151.9 56.9 34.4 26.6 -15.6 11.3 81 60FH K E < +P 76 0D 43 -5,-1.8 -5,-3.0 2,-0.0 -1,-0.2 -0.872 6.0 138.9-102.5 121.3 25.2 -12.1 11.3 82 60GH N E -P 75 0D 124 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.520 30.0-167.7-158.4 82.0 27.5 -9.2 10.5 83 60HH F - 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