==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-DEC-11 3UWJ . 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) . 13148.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 61.7 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 . 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 . 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 0 102 0, 0.0 3,-1.7 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 -34.6 15.0 17.3 18.7 2 1BL A T 3 + 0 0 90 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.819 360.0 39.5 -58.4 -29.7 13.1 20.3 20.1 3 1AL D T > S+ 0 0 72 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.218 88.6 141.5-105.6 12.7 9.9 18.7 18.8 4 1 L a T < + 0 0 20 -3,-1.7 143,-0.2 1,-0.2 144,-0.1 -0.146 63.6 16.2 -59.4 149.1 10.8 15.1 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.7 237,-2.0 236,-0.2 2,-0.6 0.520 91.4 114.4 72.4 7.0 8.2 12.7 21.0 6 3 L L < - 0 0 29 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.941 60.7-141.6-111.9 111.3 5.2 14.8 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.4 -0.554 6.2-139.8 -81.2 131.8 3.3 12.9 17.3 8 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.856 104.0 42.9 -54.2 -38.2 1.8 14.9 14.4 9 6 L L T 3 5S+ 0 0 32 133,-0.5 31,-0.1 30,-0.3 -2,-0.0 0.451 130.3 19.5 -92.5 1.0 -1.5 12.9 14.5 10 7 L F T X >S+ 0 0 14 -3,-1.4 5,-2.4 29,-0.1 3,-1.2 0.428 128.4 23.8-129.5 -88.6 -1.8 12.8 18.3 11 8 L E G > 5S+ 0 0 32 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.884 118.9 58.4 -53.9 -42.0 -0.1 15.3 20.6 12 9 L K G 3 > S+ 0 0 42 2,-0.1 3,-1.3 1,-0.1 4,-0.8 0.412 85.2 100.8-129.0 4.2 -4.5 3.0 24.9 20 14CL E H >> S+ 0 0 12 -3,-0.3 4,-2.0 1,-0.3 3,-0.5 0.836 78.9 65.7 -63.1 -26.7 -2.2 5.7 26.1 21 14DL R H 3> S+ 0 0 142 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.850 92.1 62.5 -61.4 -31.9 -4.4 6.3 29.1 22 14EL E H <> S+ 0 0 52 -3,-1.3 4,-0.8 2,-0.2 -1,-0.2 0.887 105.2 47.2 -57.8 -39.6 -3.4 2.7 30.3 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.2 -3,-0.5 4,-0.6 0.965 111.0 49.4 -66.5 -50.7 0.2 4.1 30.5 24 14GL L H >< S+ 0 0 98 -4,-2.0 3,-1.6 1,-0.3 -2,-0.2 0.902 106.9 56.2 -56.4 -43.0 -0.8 7.2 32.4 25 14HL E H 3< S+ 0 0 137 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.755 103.9 54.4 -63.2 -24.0 -2.8 5.2 34.9 26 14IL S H << S+ 0 0 17 -3,-1.2 2,-1.5 -4,-0.8 -1,-0.3 0.600 85.7 87.2 -84.2 -11.6 0.2 3.1 35.7 27 14JL Y << 0 0 27 -3,-1.6 -1,-0.1 -4,-0.6 135,-0.0 -0.653 360.0 360.0 -91.6 84.2 2.3 6.2 36.5 28 14KL I 0 0 168 -2,-1.5 -3,-0.1 0, 0.0 -2,-0.1 -0.708 360.0 360.0 -94.7 360.0 1.3 6.4 40.2 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 0.000 360.0 360.0 360.0 126.6 4.4 -8.8 19.0 31 17 H V B +A 222 0A 10 191,-2.8 191,-1.6 1,-0.2 143,-0.1 -0.832 360.0 0.8-100.9 132.9 2.4 -11.5 20.8 32 18 H E S S+ 0 0 125 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.806 102.4 120.8 61.9 32.3 -1.1 -10.7 22.2 33 19 H G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.205 54.3-122.0-101.7-160.0 -0.9 -7.1 21.0 34 20 H S E -B 185 0B 60 151,-2.2 151,-2.5 -2,-0.1 2,-0.1 -0.911 35.6 -72.7-141.4 167.5 -3.2 -5.2 18.6 35 21 H D E -B 184 0B 108 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.432 52.8-119.9 -60.1 133.0 -3.0 -3.2 15.3 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.367 26.2-113.7 -66.0 151.3 -1.3 0.1 15.7 37 23 H E > - 0 0 40 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.516 46.6 -81.4 -77.6 155.9 -3.3 3.2 14.9 38 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.420 117.4 4.0 -58.4 128.1 -2.1 5.3 11.9 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.609 91.3 128.3 71.9 14.1 0.7 7.5 13.0 40 26 H M S < S+ 0 0 5 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.808 83.4 22.5 -68.8 -30.8 0.8 6.0 16.5 41 27 H S > + 0 0 13 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.581 69.7 166.3-137.7 67.7 4.5 5.3 16.4 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.591 75.6 61.0 -74.3 -5.1 6.0 7.7 13.8 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.440 77.0 120.8 -89.6 -6.4 9.5 7.0 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.399 44.0-169.3 -65.5 134.6 9.1 3.3 14.2 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.960 14.8-146.5-124.0 141.4 11.7 2.1 11.7 46 32 H M E -JK 58 91C 0 45,-2.7 45,-2.8 -2,-0.4 2,-0.6 -0.946 10.3-147.1-103.0 124.9 12.0 -1.2 9.7 47 33 H L E -JK 57 90C 2 10,-2.9 9,-2.9 -2,-0.5 10,-1.4 -0.831 24.9-164.7 -86.7 125.6 15.4 -2.5 9.0 48 34 H F E -JK 55 89C 0 41,-3.1 41,-2.4 -2,-0.6 2,-0.3 -0.945 16.6-135.1-124.7 129.8 15.1 -4.2 5.6 49 35 H R E > -JK 54 88C 79 5,-3.0 5,-1.1 -2,-0.4 39,-0.2 -0.654 9.8-149.5 -81.0 136.3 17.5 -6.7 4.0 50 36 H K T 5S+ 0 0 33 37,-2.2 3,-0.3 -2,-0.3 -1,-0.1 0.927 77.2 54.5 -71.2 -47.3 18.1 -6.0 0.3 51 36AH S T 5S+ 0 0 98 1,-0.4 -1,-0.3 36,-0.4 2,-0.2 -0.945 121.2 16.4-145.0 115.4 18.7 -9.6 -0.8 52 37 H P T 5S- 0 0 78 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.656 103.9-123.1 -72.3 157.1 16.7 -11.4 -0.2 53 38 H Q T 5 + 0 0 59 -3,-0.3 231,-0.3 -2,-0.2 2,-0.3 -0.543 59.6 129.4 -67.3 112.4 14.1 -8.7 0.5 54 39 H E E < -J 49 0C 66 -5,-1.1 -5,-3.0 -2,-0.6 2,-0.3 -0.990 63.6 -84.7-160.7 158.9 13.0 -9.4 4.0 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.537 38.2 173.7 -66.7 129.7 12.4 -7.8 7.4 56 41 H L E - 0 0 26 -9,-2.9 2,-0.3 1,-0.4 170,-0.2 0.760 55.6 -44.4-103.4 -39.3 15.6 -7.8 9.5 57 42 H b E -J 47 0C 1 -10,-1.4 -10,-2.9 170,-0.1 -1,-0.4 -0.981 51.8 -93.4-174.0 170.5 14.6 -5.9 12.6 58 43 H G E +J 46 0C 2 170,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.501 40.5 165.0 -91.5 174.9 12.9 -2.9 14.1 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.927 25.4-118.1-172.9 179.0 14.6 0.3 15.0 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.985 14.6-122.4-141.4 150.9 13.7 3.9 15.9 61 46 H L E + L 0 67C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.810 29.9 167.6 -92.5 123.2 14.2 7.4 14.5 62 47 H I - 0 0 17 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.527 68.6 -7.5-114.7 -9.0 15.9 9.7 16.9 63 48 H S S S- 0 0 33 3,-1.1 -1,-0.2 85,-0.1 3,-0.1 -0.924 88.8 -78.2-164.2-174.8 16.8 12.6 14.6 64 49 H D S S+ 0 0 76 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.632 129.1 21.6 -73.7 -6.4 16.6 13.4 10.9 65 50 H R S S+ 0 0 73 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.373 108.7 80.4-138.9 2.3 19.8 11.3 10.2 66 51 H W E - M 0 133C 10 67,-0.2 -4,-2.5 -3,-0.1 -3,-1.1 -0.960 48.4-172.4-123.7 132.4 20.2 8.9 13.1 67 52 H V E -LM 61 132C 0 65,-2.6 65,-2.5 -2,-0.4 2,-0.4 -0.960 11.9-148.8-121.5 135.8 18.5 5.6 13.7 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.3 -0.840 29.1 146.1-105.6 137.1 18.7 3.5 16.9 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.3 -0.866 49.1 -72.8-149.9-174.4 18.5 -0.3 17.0 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.5 -0.730 32.5-133.3 -87.4 139.9 19.8 -3.4 18.8 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-3.0 1,-0.3 3,-1.9 0.875 105.6 63.6 -55.5 -38.6 23.4 -4.5 18.1 72 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.686 89.7 67.5 -66.8 -15.0 22.2 -8.1 17.6 73 58 H b G <4 S+ 0 0 2 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.768 117.9 23.5 -67.4 -26.6 20.2 -6.9 14.6 74 59 H L T <4 S+ 0 0 1 -3,-1.9 9,-2.7 -4,-0.5 2,-0.4 0.743 129.9 34.5-109.4 -34.5 23.6 -6.3 12.9 75 60 H L E < +P 82 0D 34 -4,-3.0 -1,-0.3 7,-0.2 7,-0.2 -0.959 53.6 136.8-135.6 115.3 26.1 -8.5 14.6 76 60AH Y E > > -P 81 0D 50 5,-2.8 5,-1.9 -2,-0.4 3,-1.8 -0.540 21.8-174.5-155.0 83.1 25.5 -12.0 16.1 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.760 78.8 67.8 -53.7 -34.2 28.4 -14.4 15.3 78 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.818 111.5 35.5 -58.3 -28.0 26.7 -17.5 16.8 79 60DH W G < 5S- 0 0 187 -3,-1.8 3,-0.1 2,-0.1 0, 0.0 0.107 118.8-109.4-108.3 18.9 24.1 -17.3 14.0 80 60EH D T < 5 + 0 0 155 -3,-1.9 2,-0.6 1,-0.2 -5,-0.0 0.839 67.0 152.1 57.6 36.7 26.6 -16.1 11.4 81 60FH K E < +P 76 0D 44 -5,-1.9 -5,-2.8 2,-0.0 -1,-0.2 -0.884 4.7 143.0-101.5 122.4 25.0 -12.6 11.3 82 60GH N E -P 75 0D 128 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.559 26.1-170.7-156.3 83.0 27.3 -9.7 10.4 83 60HH F - 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