==== 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 01-MAR-11 3QX5 . 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) . 13234.0 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 . 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 82 0, 0.0 3,-2.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 138.3 15.0 18.8 18.5 2 1BL A T 3 + 0 0 95 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.742 360.0 46.6 -58.0 -23.9 13.0 21.4 20.3 3 1AL D T > S+ 0 0 83 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.257 83.2 138.5-105.2 9.4 9.9 19.7 18.9 4 1 L a T < + 0 0 20 -3,-2.0 143,-0.2 1,-0.2 144,-0.1 -0.169 65.5 17.2 -58.3 148.7 10.8 16.1 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.8 237,-2.2 1,-0.2 2,-0.6 0.557 91.0 114.1 72.9 9.1 8.2 13.7 21.1 6 3 L L < - 0 0 37 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.955 61.5-140.6-113.6 110.2 5.2 15.8 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.549 5.8-138.7 -79.1 131.6 3.3 13.8 17.4 8 5 L P T 3 5S+ 0 0 9 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.845 104.4 41.9 -52.5 -38.1 1.8 15.8 14.5 9 6 L L T 3 5S+ 0 0 33 133,-0.4 31,-0.1 30,-0.4 -2,-0.0 0.447 130.4 20.7 -95.0 2.3 -1.5 13.8 14.5 10 7 L F T X >S+ 0 0 15 -3,-1.5 5,-2.2 29,-0.1 3,-1.6 0.411 128.4 23.1-128.7 -90.8 -1.8 13.8 18.3 11 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.866 119.0 59.4 -54.0 -40.8 -0.1 16.2 20.7 12 9 L K G 3 > S+ 0 0 40 2,-0.1 3,-1.1 1,-0.1 4,-0.9 0.408 84.6 100.5-129.9 4.7 -4.4 3.9 25.0 20 14CL E H 3> S+ 0 0 13 -3,-0.4 4,-2.2 1,-0.3 3,-0.4 0.837 78.9 66.0 -63.6 -26.7 -2.1 6.7 26.2 21 14DL R H 3> S+ 0 0 138 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.861 92.9 60.6 -60.7 -34.0 -4.4 7.2 29.2 22 14EL E H <> S+ 0 0 50 -3,-1.1 4,-0.9 2,-0.2 -1,-0.2 0.890 106.2 47.2 -59.2 -39.7 -3.4 3.7 30.4 23 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.4 4,-0.7 0.961 111.2 50.2 -64.6 -50.4 0.2 5.0 30.6 24 14GL L H >< S+ 0 0 93 -4,-2.2 3,-1.6 1,-0.3 -2,-0.2 0.910 106.3 55.5 -56.2 -43.3 -0.8 8.1 32.4 25 14HL E H 3< S+ 0 0 132 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.767 104.4 54.8 -63.3 -25.1 -2.8 6.1 35.0 26 14IL S H << S+ 0 0 16 -3,-1.1 2,-1.6 -4,-0.9 -1,-0.3 0.613 85.6 87.3 -81.2 -13.8 0.3 4.1 35.8 27 14JL Y << 0 0 26 -3,-1.6 -1,-0.1 -4,-0.7 135,-0.0 -0.635 360.0 360.0 -89.8 84.1 2.4 7.2 36.6 28 14KL I 0 0 172 -2,-1.6 -1,-0.2 0, 0.0 -2,-0.1 0.662 360.0 360.0 -92.0 360.0 1.5 7.4 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 0.000 360.0 360.0 360.0 125.1 4.6 -8.0 19.1 31 17 H V B -A 222 0A 10 191,-2.6 191,-1.5 1,-0.2 143,-0.1 -0.820 360.0 -0.3 -97.6 132.3 2.6 -10.6 20.9 32 18 H E S S+ 0 0 125 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.784 102.1 119.9 63.9 31.4 -0.9 -9.8 22.3 33 19 H G - 0 0 28 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.188 54.6-121.3-101.5-159.2 -0.8 -6.2 21.1 34 20 H S E -B 185 0B 61 151,-2.2 151,-2.5 -2,-0.1 2,-0.2 -0.914 35.2 -72.9-141.9 168.1 -3.1 -4.3 18.7 35 21 H D E -B 184 0B 108 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.429 52.3-119.8 -62.5 133.4 -2.9 -2.3 15.5 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.2 -1,-0.1 -0.358 25.2-114.6 -64.9 151.0 -1.3 1.1 15.8 37 23 H E > - 0 0 44 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.528 47.0 -81.5 -77.1 156.8 -3.3 4.2 15.0 38 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.408 117.3 4.8 -60.4 129.3 -2.1 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 0.616 91.7 127.8 72.1 12.5 0.7 8.5 13.1 40 26 H M S < S+ 0 0 6 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.802 83.0 21.9 -69.1 -31.1 0.8 6.9 16.6 41 27 H S > + 0 0 12 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.590 69.6 166.3-136.8 69.2 4.5 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 0.572 75.5 61.1 -74.4 -6.0 6.0 8.6 13.9 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.434 76.9 120.5 -89.4 -4.0 9.5 7.9 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.3 49,-0.9 16,-0.2 2,-0.4 -0.403 44.1-168.9 -67.0 134.5 9.2 4.2 14.3 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.965 14.3-146.2-124.2 140.3 11.8 3.0 11.8 46 32 H M E -JK 58 91C 0 45,-2.7 45,-2.6 -2,-0.4 2,-0.6 -0.938 10.5-146.9-101.8 124.4 11.9 -0.3 9.9 47 33 H L E -JK 57 90C 3 10,-2.9 9,-3.0 -2,-0.5 10,-1.3 -0.841 24.6-163.2 -87.5 124.7 15.4 -1.6 9.2 48 34 H F E -JK 55 89C 0 41,-3.1 41,-2.3 -2,-0.6 2,-0.3 -0.938 16.0-134.2-122.0 126.9 15.1 -3.4 5.8 49 35 H R E > -JK 54 88C 79 5,-3.0 5,-1.0 -2,-0.5 39,-0.2 -0.611 10.2-149.6 -78.3 135.9 17.4 -5.9 4.3 50 36 H K T 5S+ 0 0 43 37,-2.3 3,-0.3 -2,-0.3 -1,-0.1 0.890 77.7 49.3 -74.9 -38.8 18.2 -5.2 0.6 51 36AH S T 5S+ 0 0 103 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.884 120.7 19.7-156.5 117.5 18.7 -8.8 -0.5 52 37 H P T 5S- 0 0 77 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.604 103.8-124.4 -69.2 154.2 16.8 -10.8 0.2 53 38 H Q T 5 + 0 0 61 -3,-0.3 231,-0.3 -2,-0.2 2,-0.3 -0.550 59.0 126.4 -69.8 112.4 14.2 -8.1 0.8 54 39 H E E < -J 49 0C 70 -5,-1.0 -5,-3.0 -2,-0.6 2,-0.3 -0.988 65.3 -80.9-160.7 161.8 12.9 -8.6 4.4 55 40 H L E +J 48 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.552 38.8 175.7 -67.2 128.4 12.4 -7.0 7.8 56 41 H L E - 0 0 25 -9,-3.0 2,-0.3 1,-0.4 170,-0.2 0.787 55.0 -48.7-100.9 -39.2 15.6 -6.9 9.7 57 42 H b E -J 47 0C 2 -10,-1.3 -10,-2.9 170,-0.1 -1,-0.4 -0.971 52.7 -91.1-177.1 170.5 14.6 -5.0 12.9 58 43 H G E +J 46 0C 1 170,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.487 40.5 167.2 -90.8 174.6 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 -0.931 24.0-119.7-170.8 178.6 14.6 1.2 15.1 60 45 H S E -JL 44 68C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.6 -0.988 15.2-121.0-142.4 150.7 13.7 4.8 16.0 61 46 H L E + L 0 67C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.797 30.3 167.4 -90.5 119.8 14.2 8.3 14.6 62 47 H I - 0 0 17 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.527 69.2 -10.1-111.0 -9.2 16.0 10.7 17.0 63 48 H S S S- 0 0 30 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.930 87.0 -79.5-165.5-176.8 16.8 13.5 14.6 64 49 H D S S+ 0 0 78 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.622 129.5 26.1 -69.8 -8.4 16.6 14.2 10.9 65 50 H R S S+ 0 0 67 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.433 108.9 75.8-131.1 -8.4 19.9 12.3 10.4 66 51 H W E - M 0 133C 9 67,-0.2 -4,-2.3 -3,-0.2 -3,-1.1 -0.945 48.2-172.6-123.9 134.9 20.2 9.8 13.2 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.6 -2,-0.4 2,-0.4 -0.971 13.0-148.7-124.2 135.0 18.4 6.5 13.9 68 53 H L E +LM 60 131C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.3 -0.835 29.0 147.2-104.7 137.9 18.8 4.4 17.1 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.3 -0.865 49.2 -73.5-151.0-175.7 18.6 0.6 17.2 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.4 -0.723 33.3-132.5 -85.9 140.9 19.9 -2.5 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.2 3,-1.9 0.875 105.7 63.3 -56.6 -37.5 23.5 -3.5 18.3 72 57 H H G 34 S+ 0 0 13 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.670 90.4 67.5 -68.9 -13.7 22.3 -7.1 17.8 73 58 H b G <4 S+ 0 0 2 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.749 117.3 23.8 -67.9 -26.5 20.3 -6.0 14.8 74 59 H L T <4 S+ 0 0 3 -3,-1.9 9,-2.6 -4,-0.4 2,-0.4 0.708 131.0 32.7-109.4 -32.8 23.6 -5.2 13.1 75 60 H L E < +P 82 0D 31 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.943 56.4 136.7-138.7 111.8 26.1 -7.5 14.8 76 60AH Y E > > -P 81 0D 49 5,-2.9 3,-2.0 -2,-0.4 5,-1.9 -0.582 22.5-173.9-153.5 84.5 25.5 -10.9 16.3 77 60BH P G > 5S+ 0 0 46 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.763 79.3 67.6 -55.7 -32.3 28.2 -13.4 15.5 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.787 111.2 37.4 -60.3 -22.6 26.5 -16.5 17.0 79 60DH W G < 5S- 0 0 179 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.120 118.9-109.7-110.4 17.6 24.0 -16.1 14.2 80 60EH D T < 5 + 0 0 156 -3,-1.9 2,-0.6 1,-0.2 -5,-0.0 0.824 68.0 151.3 59.3 33.5 26.5 -15.1 11.5 81 60FH K E < +P 76 0D 40 -5,-1.9 -5,-2.9 2,-0.0 -1,-0.2 -0.865 5.9 139.7-101.8 122.0 25.1 -11.6 11.5 82 60GH N E -P 75 0D 124 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.544 29.3-168.6-158.2 82.6 27.4 -8.7 10.6 83 60HH F - 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