==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING/HYDROLASE INHIBITOR 06-NOV-07 2ZC9 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13185.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 60.6 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 27.3 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 . 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 . 33 11.4 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 92 0, 0.0 3,-0.6 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 168.9 14.7 18.4 18.5 2 1BL A T 3 + 0 0 92 1,-0.2 0, 0.0 0, 0.0 0, 0.0 0.697 360.0 42.4 -73.4 -23.4 12.9 21.3 20.2 3 1AL D T > S+ 0 0 63 144,-0.0 3,-1.3 3,-0.0 -1,-0.2 0.133 85.2 142.2-109.5 14.8 9.7 19.5 19.1 4 1 L a T < + 0 0 18 -3,-0.6 143,-0.2 1,-0.2 144,-0.1 -0.212 65.4 18.2 -57.7 149.5 10.7 15.9 19.8 5 2 L G T 3 S+ 0 0 0 141,-3.2 237,-2.3 1,-0.2 2,-0.6 0.559 91.3 114.5 74.2 6.9 8.1 13.6 21.1 6 3 L L < - 0 0 32 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.960 60.0-143.1-111.8 108.7 5.1 15.7 20.1 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.3 1,-0.1 3,-1.7 -0.611 7.3-138.8 -81.2 133.0 3.1 13.8 17.4 8 5 L P T 3 5S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.822 103.3 43.3 -53.8 -38.0 1.6 15.8 14.6 9 6 L L T 3 5S+ 0 0 30 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.425 130.2 19.3 -92.1 2.5 -1.7 13.7 14.6 10 7 L F T X >S+ 0 0 15 -3,-1.7 5,-2.5 29,-0.1 3,-1.6 0.381 128.3 23.9-132.5 -90.7 -2.0 13.7 18.4 11 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.6 3,-0.2 -5,-0.1 0.860 120.0 56.4 -53.9 -42.3 -0.2 16.1 20.8 12 9 L K G 3 > S+ 0 0 48 2,-0.1 3,-1.1 1,-0.1 4,-0.9 0.432 85.2 100.5-131.0 3.1 -4.6 3.8 25.0 20 14CL E H 3> S+ 0 0 12 -3,-0.3 4,-2.0 1,-0.2 3,-0.4 0.818 78.1 66.2 -60.3 -22.9 -2.2 6.5 26.3 21 14DL R H 3> S+ 0 0 134 -4,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.882 91.5 62.3 -68.8 -29.7 -4.5 7.0 29.3 22 14EL E H <> S+ 0 0 41 -3,-1.1 4,-0.9 1,-0.2 -1,-0.2 0.916 106.2 46.2 -56.6 -37.7 -3.4 3.5 30.5 23 14FL L H >X S+ 0 0 1 -4,-0.9 3,-1.0 -3,-0.4 4,-0.7 0.969 111.5 50.2 -68.7 -48.6 0.1 4.8 30.7 24 14GL L H >< S+ 0 0 81 -4,-2.0 3,-1.6 1,-0.3 -2,-0.2 0.924 107.8 54.1 -55.1 -45.6 -0.9 8.0 32.5 25 14HL E H 3< S+ 0 0 137 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.799 104.1 55.6 -64.5 -23.7 -2.9 6.1 35.1 26 14IL S H << S+ 0 0 17 -3,-1.0 2,-1.4 -4,-0.9 -1,-0.3 0.615 88.3 90.1 -80.7 -12.9 0.1 3.9 35.9 27 14JL Y << 0 0 25 -3,-1.6 -1,-0.1 -4,-0.7 135,-0.0 -0.597 360.0 360.0 -87.8 88.4 2.3 6.9 36.7 28 14KL I 0 0 173 -2,-1.4 -1,-0.1 0, 0.0 -3,-0.1 -0.353 360.0 360.0 -93.8 360.0 2.0 7.8 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 127.1 4.5 -8.1 19.1 31 17 H V B +A 222 0A 8 191,-2.8 191,-1.2 1,-0.2 143,-0.1 -0.801 360.0 5.5-108.8 146.0 2.2 -10.6 20.8 32 18 H E S S+ 0 0 125 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.811 101.7 121.1 60.0 31.3 -1.2 -9.8 22.3 33 19 H G - 0 0 22 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.193 56.3-118.2-100.4-162.3 -0.9 -6.2 21.1 34 20 H S E -B 185 0B 83 151,-2.3 151,-2.0 -2,-0.1 2,-0.1 -0.909 33.8 -80.3-135.7 163.4 -3.2 -4.2 18.8 35 21 H D E -B 184 0B 111 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.446 53.2-118.2 -59.9 134.0 -3.1 -2.5 15.4 36 22 H A - 0 0 8 147,-2.9 2,-0.2 -2,-0.1 -1,-0.1 -0.351 24.4-114.5 -65.0 154.5 -1.4 1.0 15.8 37 23 H E > - 0 0 43 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.563 46.6 -82.5 -77.4 155.8 -3.4 4.1 14.9 38 24 H I T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.349 117.6 5.6 -60.8 134.2 -2.2 6.2 12.0 39 25 H G T 3 S+ 0 0 11 2,-0.1 -30,-0.3 -2,-0.1 -1,-0.3 0.632 91.4 127.0 68.0 13.7 0.6 8.4 13.2 40 26 H M S < S+ 0 0 9 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.758 83.7 21.8 -69.7 -27.8 0.7 6.8 16.6 41 27 H S > + 0 0 12 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.576 69.2 165.3-140.0 66.2 4.4 6.1 16.5 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.9 0, 0.0 51,-0.2 0.577 74.8 62.5 -74.6 -3.5 5.9 8.5 14.0 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.3 103,-0.1 104,-0.1 0.456 77.1 121.6 -91.6 -4.0 9.4 7.8 15.2 44 30 H Q E < -J 60 0C 2 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.381 42.6-170.7 -65.7 134.1 9.1 4.1 14.3 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.2 47,-0.2 2,-0.5 -0.974 15.3-147.8-127.1 141.5 11.7 2.9 11.8 46 32 H M E -JK 58 91C 0 45,-2.9 45,-2.7 -2,-0.4 2,-0.6 -0.943 11.1-146.0-104.7 126.7 11.9 -0.4 9.9 47 33 H L E -JK 57 90C 0 10,-2.9 9,-3.2 -2,-0.5 10,-1.4 -0.841 25.7-165.2 -86.2 125.7 15.4 -1.7 9.2 48 34 H F E -JK 55 89C 0 41,-3.0 41,-2.4 -2,-0.6 2,-0.3 -0.941 17.4-132.1-123.8 129.8 15.1 -3.4 5.8 49 35 H R E > -JK 54 88C 86 5,-3.3 5,-0.9 -2,-0.4 39,-0.2 -0.653 11.3-145.7 -80.7 138.2 17.5 -5.9 4.1 50 36 H K E 5S+J 53 0C 69 37,-2.2 3,-0.3 -2,-0.3 -1,-0.1 0.804 81.0 45.8 -70.8 -32.7 18.3 -5.0 0.5 51 36AH S T 5S+ 0 0 104 1,-0.6 -1,-0.3 36,-0.4 2,-0.1 -0.826 120.5 22.9-162.9 111.0 18.6 -8.6 -0.7 52 37 H P T 5S- 0 0 79 0, 0.0 2,-0.6 0, 0.0 -1,-0.6 0.615 103.1-126.7 -73.6 150.5 16.6 -10.7 0.0 53 38 H Q E 5 +J 50 0C 62 -3,-0.3 232,-0.4 -2,-0.1 231,-0.3 -0.580 57.7 125.7 -74.4 111.7 14.1 -7.9 0.7 54 39 H E E < -J 49 0C 78 -5,-0.9 -5,-3.3 -2,-0.6 2,-0.3 -0.978 65.7 -80.9-163.6 156.9 12.8 -8.5 4.2 55 40 H L E +J 48 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.486 38.8 174.0 -61.3 124.0 12.3 -7.0 7.6 56 41 H L E - 0 0 23 -9,-3.2 2,-0.3 1,-0.4 170,-0.2 0.765 56.1 -45.2 -97.2 -43.8 15.5 -7.0 9.6 57 42 H b E -J 47 0C 1 -10,-1.4 -10,-2.9 170,-0.1 -1,-0.4 -0.983 53.4 -91.3-170.3 174.1 14.6 -5.2 12.8 58 43 H G E +J 46 0C 2 170,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.479 40.7 164.3 -96.0 174.6 12.8 -2.2 14.4 59 44 H A E -J 45 0C 0 -14,-1.2 -14,-2.4 -2,-0.2 2,-0.3 -0.928 24.9-119.5-174.4 178.5 14.5 1.1 15.2 60 45 H S E -JL 44 68C 0 8,-2.1 8,-2.8 -2,-0.3 2,-0.5 -0.990 15.2-120.4-143.6 150.1 13.6 4.7 16.0 61 46 H L E + L 0 67C 0 -18,-2.3 86,-2.3 -2,-0.3 6,-0.2 -0.779 30.5 167.0 -90.2 124.2 14.1 8.2 14.7 62 47 H I - 0 0 15 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.527 67.6 -6.8-116.3 -7.9 15.8 10.5 17.1 63 48 H S S S- 0 0 20 3,-1.1 3,-0.3 85,-0.1 -1,-0.2 -0.928 90.9 -75.6-163.2-176.0 16.7 13.5 14.8 64 49 H D S S+ 0 0 68 -2,-0.3 74,-3.0 1,-0.2 72,-0.1 0.657 129.8 17.3 -72.5 -7.0 16.5 14.3 11.1 65 50 H R S S+ 0 0 59 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.387 107.5 84.6-140.9 16.1 19.5 12.1 10.4 66 51 H W E - M 0 133C 5 -3,-0.3 -4,-2.6 67,-0.2 -3,-1.1 -0.961 47.7-172.9-121.2 134.3 20.1 9.7 13.3 67 52 H V E -LM 61 132C 0 65,-2.6 65,-2.7 -2,-0.4 2,-0.4 -0.960 11.6-149.3-122.9 135.1 18.3 6.4 13.9 68 53 H L E +LM 60 131C 0 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.2 -0.856 28.2 147.4-104.5 139.2 18.7 4.3 17.1 69 54 H T E - M 0 130C 0 61,-2.8 61,-2.3 -2,-0.4 2,-0.3 -0.825 48.8 -71.8-147.2-170.9 18.5 0.5 17.2 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 59,-0.3 4,-0.4 -0.737 32.8-134.0 -85.6 139.7 19.8 -2.6 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.3 3,-2.1 0.875 105.6 64.0 -57.0 -39.0 23.4 -3.7 18.4 72 57 H H G 34 S+ 0 0 13 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.701 90.3 68.0 -66.4 -15.2 22.3 -7.3 17.9 73 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.742 116.9 23.1 -66.8 -26.7 20.3 -6.1 14.8 74 59 H L T <4 S+ 0 0 1 -3,-2.1 9,-2.8 -4,-0.4 2,-0.4 0.707 130.5 32.5-112.7 -32.3 23.6 -5.4 13.1 75 60 H L E < +P 82 0D 30 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.937 56.6 137.3-137.6 112.3 26.1 -7.6 14.8 76 60AH Y E > > -P 81 0D 51 5,-2.9 3,-2.0 -2,-0.4 5,-2.0 -0.558 23.1-173.3-154.3 82.7 25.5 -11.1 16.3 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.763 78.9 67.5 -54.9 -33.7 28.2 -13.6 15.5 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.842 111.7 37.2 -57.9 -23.7 26.5 -16.7 17.0 79 60DH W G < 5S- 0 0 172 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.206 118.8-111.7-107.8 16.1 23.9 -16.3 14.2 80 60EH D T < 5 + 0 0 151 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.764 66.7 152.1 57.5 33.2 26.5 -15.2 11.6 81 60FH K E < +P 76 0D 42 -5,-2.0 -5,-2.9 -9,-0.0 -1,-0.2 -0.777 6.1 140.6 -99.8 126.2 25.0 -11.7 11.5 82 60GH N E -P 75 0D 120 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.480 28.8-167.1-159.2 84.1 27.3 -8.8 10.7 83 60HH F - 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