==== 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 17-JUN-11 3SI4 . 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) . 13145.0 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 . 79 27.2 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 . 1 0.3 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 . 36 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.3 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 1 1 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 83 0, 0.0 3,-2.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 142.3 15.2 18.7 18.4 2 1BL A T 3 + 0 0 96 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.766 360.0 45.9 -57.8 -25.5 13.2 21.4 20.2 3 1AL D T > S+ 0 0 74 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.254 83.5 139.1-103.2 9.4 10.1 19.7 18.8 4 1 L a T < + 0 0 19 -3,-2.0 143,-0.2 1,-0.2 144,-0.1 -0.173 65.3 17.0 -59.6 147.5 11.0 16.1 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.8 237,-2.1 1,-0.2 2,-0.6 0.526 91.2 113.7 75.0 7.5 8.4 13.8 21.1 6 3 L L < - 0 0 33 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.952 61.5-141.1-113.2 109.9 5.3 15.8 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.4 -0.535 6.1-138.8 -79.5 132.0 3.4 13.9 17.4 8 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.854 104.4 42.4 -52.8 -38.7 1.9 15.9 14.5 9 6 L L T 3 5S+ 0 0 31 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.471 130.4 19.7 -93.3 1.3 -1.3 13.9 14.5 10 7 L F T X >S+ 0 0 15 -3,-1.4 5,-2.3 29,-0.1 3,-1.4 0.438 128.0 24.3-129.2 -89.3 -1.7 13.9 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 58.0 -55.3 -41.2 0.1 16.3 20.7 12 9 L K G 3 > S+ 0 0 39 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.406 85.1 100.0-128.6 4.2 -4.3 4.0 25.0 20 14CL E H >> S+ 0 0 13 -3,-0.4 4,-2.1 1,-0.3 3,-0.5 0.836 78.8 66.2 -63.6 -27.3 -2.0 6.8 26.2 21 14DL R H 3> S+ 0 0 140 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.850 92.5 61.4 -59.8 -33.8 -4.3 7.3 29.2 22 14EL E H <> S+ 0 0 50 -3,-1.2 4,-0.9 2,-0.2 -1,-0.2 0.885 105.6 47.3 -59.3 -38.4 -3.2 3.8 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.5 4,-0.6 0.964 110.9 50.3 -66.3 -50.5 0.4 5.1 30.6 24 14GL L H >< S+ 0 0 93 -4,-2.1 3,-1.6 1,-0.3 -2,-0.2 0.905 106.4 55.6 -55.2 -44.0 -0.6 8.2 32.5 25 14HL E H 3< S+ 0 0 133 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.766 104.4 54.6 -62.2 -25.5 -2.6 6.2 35.0 26 14IL S H << S+ 0 0 16 -3,-1.1 2,-1.6 -4,-0.9 -1,-0.3 0.598 84.8 89.4 -81.9 -12.5 0.4 4.2 35.8 27 14JL Y << 0 0 24 -3,-1.6 -1,-0.1 -4,-0.6 135,-0.0 -0.644 360.0 360.0 -90.7 83.5 2.6 7.2 36.6 28 14KL I 0 0 170 -2,-1.6 -1,-0.1 0, 0.0 -2,-0.1 0.498 360.0 360.0 -97.9 360.0 1.8 7.5 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 0.000 360.0 360.0 360.0 126.8 4.5 -7.9 19.1 31 17 H V B -A 222 0A 9 191,-2.7 191,-1.4 1,-0.2 143,-0.1 -0.821 360.0 -0.7 -97.4 131.8 2.5 -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 0.793 101.8 121.0 63.8 31.7 -0.9 -9.6 22.3 33 19 H G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.201 54.1-121.5-101.1-160.3 -0.8 -6.0 21.1 34 20 H S E -B 185 0B 58 151,-2.1 151,-2.4 -2,-0.1 2,-0.2 -0.906 35.3 -73.6-140.0 168.6 -3.1 -4.1 18.7 35 21 H D E -B 184 0B 100 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.438 52.4-119.2 -62.8 132.9 -2.9 -2.2 15.5 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.2 -1,-0.1 -0.352 25.4-115.3 -63.5 151.3 -1.2 1.2 15.8 37 23 H E > - 0 0 46 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.537 46.8 -81.0 -77.5 156.8 -3.2 4.3 14.9 38 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.409 117.4 4.6 -59.7 128.9 -2.1 6.3 12.0 39 25 H G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.598 91.3 128.3 72.0 13.0 0.8 8.6 13.1 40 26 H M S < S+ 0 0 3 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.797 83.1 21.6 -70.3 -30.3 0.9 7.0 16.6 41 27 H S > + 0 0 8 -4,-0.3 3,-2.2 102,-0.1 -1,-0.3 -0.595 69.5 166.7-137.5 70.9 4.6 6.3 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.576 75.6 61.5 -75.2 -5.6 6.1 8.7 13.9 43 29 H W T 3 S+ 0 0 1 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.426 76.8 122.2 -89.6 -4.4 9.6 7.9 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.2 49,-0.9 16,-0.2 2,-0.4 -0.414 42.9-170.0 -61.3 132.8 9.2 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 -0.966 14.7-147.1-126.2 141.6 11.8 3.0 11.7 46 32 H M E -JK 58 91C 0 45,-2.6 45,-2.6 -2,-0.4 2,-0.6 -0.944 10.5-146.2-104.2 123.4 12.0 -0.3 9.8 47 33 H L E -JK 57 90C 2 10,-2.9 9,-2.9 -2,-0.5 10,-1.3 -0.828 25.1-164.1 -86.0 124.8 15.4 -1.7 9.1 48 34 H F E -JK 55 89C 0 41,-3.1 41,-2.5 -2,-0.6 2,-0.3 -0.947 16.7-134.4-123.4 127.3 15.1 -3.4 5.8 49 35 H R E > -JK 54 88C 82 5,-2.8 5,-0.9 -2,-0.5 39,-0.2 -0.609 10.3-150.2 -77.7 134.4 17.5 -5.9 4.1 50 36 H K E 5S+J 53 0C 36 37,-2.2 3,-0.3 -2,-0.3 -1,-0.1 0.890 77.5 51.7 -71.2 -41.9 18.2 -5.1 0.5 51 36AH S T 5S+ 0 0 79 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.901 122.0 16.8-153.0 113.4 18.7 -8.7 -0.7 52 37 H P T 5S- 0 0 80 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.643 102.9-124.4 -72.6 157.7 16.7 -10.6 -0.0 53 38 H Q E 5 +J 50 0C 60 -3,-0.3 231,-0.3 -2,-0.1 2,-0.3 -0.571 57.8 128.9 -70.4 113.6 14.2 -7.9 0.7 54 39 H E E < -J 49 0C 70 -5,-0.9 -5,-2.8 -2,-0.6 2,-0.3 -0.986 64.1 -83.2-159.4 160.4 12.9 -8.6 4.3 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.535 39.3 175.3 -65.9 129.4 12.4 -7.0 7.7 56 41 H L E - 0 0 25 -9,-2.9 2,-0.3 1,-0.4 -8,-0.2 0.759 54.4 -47.1-101.1 -39.0 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 52.9 -91.3-177.4 169.0 14.7 -5.0 12.8 58 43 H G E +J 46 0C 1 170,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.487 40.3 167.0 -90.8 174.4 13.0 -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 24.0-120.3-171.7 177.0 14.7 1.2 15.1 60 45 H S E -JL 44 68C 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.6 -0.988 15.1-121.3-141.7 151.0 13.8 4.8 15.9 61 46 H L E + L 0 67C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.797 30.1 167.4 -91.3 120.9 14.3 8.3 14.5 62 47 H I - 0 0 16 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.523 69.3 -9.6-112.2 -8.9 16.1 10.7 16.9 63 48 H S S S- 0 0 30 3,-1.1 -1,-0.3 85,-0.1 3,-0.1 -0.928 86.8 -80.2-166.4-176.2 16.9 13.5 14.5 64 49 H D S S+ 0 0 75 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.621 129.6 27.4 -72.6 -7.1 16.7 14.2 10.8 65 50 H R S S+ 0 0 63 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.457 108.8 74.7-130.2 -8.7 20.0 12.3 10.3 66 51 H W E - M 0 133C 8 67,-0.2 -4,-2.3 -3,-0.1 -3,-1.1 -0.941 47.8-172.6-124.6 136.3 20.2 9.8 13.1 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.6 -2,-0.4 2,-0.4 -0.968 13.3-148.5-124.8 136.2 18.5 6.5 13.8 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.2 -2,-0.4 2,-0.2 -0.848 28.7 147.8-107.2 138.4 18.8 4.4 17.0 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.3 -2,-0.4 2,-0.4 -0.858 49.1 -74.2-150.8-176.1 18.7 0.6 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.2 4,-0.4 -0.729 33.8-132.6 -86.0 139.7 20.0 -2.5 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 3,-2.0 0.875 105.3 63.6 -55.9 -37.6 23.6 -3.5 18.2 72 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.676 90.1 67.5 -68.7 -13.9 22.4 -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 0.736 117.4 23.9 -68.8 -23.3 20.4 -6.0 14.8 74 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.5 -4,-0.4 2,-0.4 0.722 130.3 32.5-112.0 -34.0 23.6 -5.3 13.0 75 60 H L E < +P 82 0D 31 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.954 55.9 138.5-137.3 113.6 26.3 -7.5 14.7 76 60AH Y E > > -P 81 0D 50 5,-2.9 3,-2.0 -2,-0.4 5,-1.9 -0.580 22.0-173.9-153.6 84.1 25.7 -10.9 16.2 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.770 79.3 67.7 -55.1 -34.1 28.5 -13.3 15.4 78 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.802 111.4 36.8 -58.3 -25.5 26.9 -16.4 16.9 79 60DH W G < 5S- 0 0 179 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.117 118.7-109.4-109.2 17.8 24.3 -16.2 14.1 80 60EH D T < 5 + 0 0 156 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.827 67.8 152.1 59.5 33.1 26.8 -15.0 11.4 81 60FH K E < +P 76 0D 40 -5,-1.9 -5,-2.9 2,-0.0 -1,-0.2 -0.860 5.5 139.2-100.6 121.3 25.3 -11.6 11.4 82 60GH N E -P 75 0D 126 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.497 29.2-169.0-157.7 79.8 27.5 -8.7 10.5 83 60HH F - 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