==== 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 29-NOV-07 2ZDV . 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) . 13008.0 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 . 77 26.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 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 1 0 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 . 4 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 88 0, 0.0 3,-1.2 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 171.9 15.1 18.2 19.0 2 1BL A T 3 + 0 0 95 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.747 360.0 35.2 -56.0 -32.6 13.0 21.2 20.1 3 1AL D T > S+ 0 0 70 144,-0.0 3,-1.4 2,-0.0 -1,-0.3 0.270 86.8 141.0-108.9 5.4 9.8 19.4 18.9 4 1 L a T < + 0 0 15 -3,-1.2 143,-0.2 1,-0.2 3,-0.1 -0.138 64.7 18.0 -53.1 147.0 10.8 15.8 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.9 236,-2.1 1,-0.2 2,-0.6 0.507 91.2 113.8 75.8 4.4 8.1 13.5 21.1 6 3 L L < - 0 0 32 -3,-1.4 -1,-0.2 140,-0.3 234,-0.1 -0.959 60.8-142.8-109.1 109.1 5.2 15.5 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.4 -0.540 6.2-139.9 -78.1 130.9 3.2 13.6 17.4 8 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.833 103.1 44.6 -53.3 -36.9 1.7 15.7 14.6 9 6 L L T 3 5S+ 0 0 30 133,-0.4 31,-0.1 30,-0.4 133,-0.0 0.434 130.1 18.1 -92.2 0.8 -1.6 13.7 14.6 10 7 L F T X>>S+ 0 0 14 -3,-1.4 5,-2.5 29,-0.1 3,-1.8 0.413 128.1 26.2-132.5 -91.3 -1.9 13.6 18.4 11 8 L E G >45S+ 0 0 32 1,-0.3 3,-1.0 3,-0.2 -5,-0.1 0.848 120.8 55.2 -53.6 -38.1 -0.2 16.0 20.8 12 9 L K G 34> S+ 0 0 50 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.421 85.3 101.1-131.2 8.2 -4.6 3.7 25.1 20 14CL E H 3> S+ 0 0 14 -3,-0.4 4,-1.9 1,-0.3 3,-0.4 0.811 77.9 66.1 -63.3 -27.5 -2.2 6.5 26.2 21 14DL R H 3> S+ 0 0 136 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.842 91.3 62.4 -63.2 -30.6 -4.4 7.0 29.3 22 14EL E H <> S+ 0 0 52 -3,-1.2 4,-0.9 2,-0.2 -1,-0.2 0.867 105.0 47.9 -60.0 -36.7 -3.4 3.5 30.5 23 14FL L H >X S+ 0 0 0 -4,-0.8 3,-1.3 -3,-0.4 4,-0.7 0.983 111.1 49.2 -67.3 -51.0 0.1 4.8 30.7 24 14GL L H >< S+ 0 0 79 -4,-1.9 3,-1.6 1,-0.3 -2,-0.2 0.915 107.4 55.7 -53.2 -43.3 -0.8 8.0 32.6 25 14HL E H 3< S+ 0 0 132 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.788 103.9 54.9 -66.3 -20.9 -2.9 6.0 35.1 26 14IL S H << S+ 0 0 17 -3,-1.3 2,-1.7 -4,-0.9 -1,-0.3 0.602 83.2 91.0 -82.8 -13.4 0.2 3.9 35.9 27 14JL Y << 0 0 30 -3,-1.6 -1,-0.2 -4,-0.7 136,-0.1 -0.593 360.0 360.0 -89.3 76.7 2.3 6.9 36.7 28 14KL I 0 0 168 -2,-1.7 -1,-0.1 0, 0.0 -3,-0.1 -0.312 360.0 360.0-105.3 360.0 1.5 7.0 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 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 124.3 4.4 -8.2 19.2 31 17 H V B -A 221 0A 8 190,-2.8 190,-1.3 1,-0.2 143,-0.1 -0.792 360.0 -3.3 -93.3 126.4 2.4 -10.7 21.1 32 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.5 187,-0.2 0.796 100.4 125.2 68.5 30.3 -1.1 -9.8 22.3 33 19 H G - 0 0 23 -3,-0.4 2,-0.3 188,-0.1 152,-0.2 -0.148 53.9-117.9 -96.8-162.9 -1.0 -6.3 21.1 34 20 H S E -B 184 0B 73 150,-2.1 150,-2.5 -2,-0.1 2,-0.1 -0.900 35.2 -81.8-134.2 162.8 -3.3 -4.3 18.8 35 21 H D E -B 183 0B 110 -2,-0.3 148,-0.3 148,-0.2 147,-0.1 -0.496 52.7-114.4 -62.3 138.5 -3.0 -2.5 15.5 36 22 H A - 0 0 8 146,-3.1 2,-0.2 -2,-0.1 -1,-0.1 -0.298 24.3-115.4 -65.3 152.3 -1.4 0.9 15.8 37 23 H E > - 0 0 50 1,-0.1 3,-1.7 -2,-0.0 4,-0.3 -0.592 47.7 -83.4 -74.2 155.4 -3.4 4.0 15.0 38 24 H I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.367 116.0 6.1 -60.8 132.0 -2.2 6.1 12.0 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.4 104,-0.1 -1,-0.3 0.607 91.2 125.1 71.2 9.6 0.6 8.4 13.2 40 26 H M S < S+ 0 0 6 -3,-1.7 -2,-0.1 1,-0.3 -33,-0.1 0.743 84.2 22.2 -72.9 -26.4 0.7 6.8 16.7 41 27 H S > + 0 0 12 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.542 68.7 164.4-139.3 69.6 4.4 6.0 16.6 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.584 74.8 62.7 -74.3 -4.0 5.9 8.3 13.9 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.3 103,-0.1 104,-0.1 0.438 76.4 120.5 -90.1 -4.5 9.5 7.6 15.2 44 30 H Q E < -J 60 0C 3 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.384 44.6-168.6 -67.1 133.4 9.1 3.9 14.3 45 31 H V E -JK 59 92C 0 14,-2.3 14,-1.1 47,-0.2 2,-0.5 -0.966 14.6-144.7-127.1 142.0 11.7 2.8 11.8 46 32 H M E -JK 58 91C 0 45,-2.7 45,-3.1 -2,-0.4 2,-0.6 -0.938 9.5-147.8-105.4 123.7 11.9 -0.5 9.8 47 33 H L E -JK 57 90C 1 10,-2.7 9,-3.2 -2,-0.5 10,-1.4 -0.860 27.0-167.2 -87.2 121.3 15.3 -1.9 9.2 48 34 H F E -JK 55 89C 0 41,-2.8 41,-2.1 -2,-0.6 2,-0.4 -0.952 20.0-132.9-124.0 131.5 15.0 -3.6 5.9 49 35 H R E > -JK 54 88C 82 5,-3.9 5,-1.5 -2,-0.4 39,-0.2 -0.671 11.2-150.2 -84.8 135.8 17.3 -6.0 4.1 50 36 H K E 5S+J 53 0C 50 37,-1.7 3,-0.3 -2,-0.4 -1,-0.1 0.859 78.5 45.1 -68.9 -43.8 18.0 -5.1 0.4 51 36AH S T 5S+ 0 0 104 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.861 123.0 22.0-153.4 112.5 18.5 -8.7 -0.9 52 37 H P T 5S- 0 0 73 0, 0.0 -1,-0.5 0, 0.0 2,-0.4 0.563 106.4-127.8 -75.2 146.7 16.6 -10.8 -0.1 53 38 H Q E 5 +J 50 0C 50 -3,-0.3 231,-0.3 -2,-0.1 2,-0.3 -0.444 55.0 125.6 -69.2 116.5 14.1 -8.0 0.6 54 39 H E E < -J 49 0C 58 -5,-1.5 -5,-3.9 -2,-0.4 2,-0.2 -0.994 62.8 -82.3-165.3 162.7 12.9 -8.5 4.1 55 40 H L E +J 48 0C 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.485 37.3 172.1 -65.4 134.7 12.3 -7.1 7.6 56 41 H L E - 0 0 30 -9,-3.2 2,-0.3 1,-0.4 169,-0.2 0.724 55.9 -40.6-106.0 -42.4 15.4 -7.3 9.8 57 42 H b E -J 47 0C 2 -10,-1.4 -10,-2.7 169,-0.1 -1,-0.4 -0.963 54.5 -94.2-170.9 173.9 14.5 -5.3 12.9 58 43 H G E +J 46 0C 2 169,-3.9 12,-0.4 -2,-0.3 2,-0.3 -0.494 39.0 166.2-101.4 176.3 12.8 -2.3 14.3 59 44 H A E -J 45 0C 0 -14,-1.1 -14,-2.3 -2,-0.2 2,-0.3 -0.902 24.4-116.2-174.2 176.6 14.5 1.0 15.2 60 45 H S E -JL 44 68C 0 8,-1.9 8,-2.5 -2,-0.3 2,-0.6 -0.985 14.3-122.8-141.0 151.2 13.7 4.6 16.1 61 46 H L E + L 0 67C 0 -18,-2.3 86,-2.5 -2,-0.3 6,-0.2 -0.790 29.4 167.4 -92.3 121.0 14.1 8.0 14.7 62 47 H I - 0 0 13 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.497 68.2 -11.4-114.0 -5.6 15.8 10.4 17.1 63 48 H S S S- 0 0 22 3,-1.1 3,-0.3 85,-0.1 -1,-0.2 -0.958 89.2 -73.7-170.4-173.8 16.6 13.3 14.7 64 49 H D S S+ 0 0 77 -2,-0.3 74,-3.2 1,-0.2 72,-0.1 0.661 129.8 20.3 -72.4 -7.6 16.5 14.1 11.0 65 50 H R S S+ 0 0 65 72,-0.2 69,-2.4 1,-0.1 2,-0.4 0.387 107.4 81.0-135.2 -0.9 19.6 12.0 10.4 66 51 H W E - M 0 133C 5 -3,-0.3 -4,-2.2 67,-0.2 -3,-1.1 -0.978 47.6-172.0-121.2 133.4 20.1 9.5 13.3 67 52 H V E -LM 61 132C 0 65,-2.2 65,-2.9 -2,-0.4 2,-0.4 -0.955 12.6-149.0-120.0 135.9 18.3 6.2 13.9 68 53 H L E +LM 60 131C 0 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.2 -0.845 29.1 148.6-103.4 135.0 18.7 4.2 17.1 69 54 H T E - M 0 130C 0 61,-2.8 61,-2.1 -2,-0.4 2,-0.4 -0.844 48.8 -74.8-148.6-172.5 18.5 0.4 17.2 70 55 H A > - 0 0 0 -12,-0.4 3,-1.6 59,-0.3 4,-0.4 -0.764 32.5-135.9 -89.2 134.4 19.8 -2.8 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-2.3 0.878 104.0 65.8 -55.2 -38.9 23.4 -3.8 18.2 72 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.704 90.9 65.7 -63.4 -17.7 22.3 -7.4 17.9 73 58 H b G <4 S+ 0 0 1 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.723 117.3 25.1 -66.3 -27.0 20.3 -6.3 14.8 74 59 H L T <4 S+ 0 0 1 -3,-2.3 9,-2.7 -4,-0.4 2,-0.4 0.733 130.4 30.9-110.6 -39.6 23.5 -5.5 13.1 75 60 H L E < +P 82 0D 31 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.970 55.8 139.0-135.6 112.6 26.2 -7.8 14.8 76 60AH Y E > > -P 81 0D 51 5,-2.7 3,-2.8 -2,-0.4 5,-1.8 -0.580 22.1-174.0-152.1 81.7 25.5 -11.2 16.3 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.818 78.8 67.8 -54.5 -33.4 28.3 -13.7 15.5 78 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.770 111.3 37.1 -58.4 -16.8 26.6 -16.8 16.9 79 60DH W G < 5S- 0 0 176 -3,-2.8 3,-0.1 2,-0.1 0, 0.0 0.207 118.9-110.8-116.4 15.6 24.1 -16.4 14.1 80 60EH D T < 5 + 0 0 159 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.829 67.2 152.6 55.8 39.2 26.7 -15.3 11.6 81 60FH K E < +P 76 0D 44 -5,-1.8 -5,-2.7 2,-0.0 -1,-0.2 -0.839 5.9 139.5-101.4 125.9 25.1 -11.9 11.5 82 60GH N E -P 75 0D 122 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.414 28.4-168.8-161.6 79.9 27.3 -8.9 10.7 83 60HH F - 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