==== 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 HYDROLASE/HYDROLASE INHIBITOR 10-JAN-08 2ZFR . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.BRANDT,B.BAUM,A.HEINE,G.KLEBE . 288 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12830.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 60.8 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 26.7 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 . 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 . 21 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.0 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 2 1 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 . 3 5 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 90 0, 0.0 3,-0.7 0, 0.0 144,-0.0 0.000 360.0 360.0 360.0 -50.0 14.2 17.6 17.4 2 1BL A T 3 + 0 0 94 1,-0.2 146,-0.0 146,-0.0 0, 0.0 0.622 360.0 46.5 -78.7 -16.8 13.6 20.7 19.6 3 1AL D T > S+ 0 0 61 144,-0.0 3,-1.3 3,-0.0 -1,-0.2 0.061 92.0 147.6-104.5 16.7 10.1 19.6 18.8 4 1 L a T < + 0 0 22 -3,-0.7 143,-0.3 1,-0.2 144,-0.1 -0.189 59.7 18.7 -55.2 148.4 11.0 15.9 19.5 5 2 L G T 3 S+ 0 0 0 141,-3.2 236,-1.8 1,-0.2 2,-0.6 0.506 91.3 112.8 75.7 1.6 8.3 13.7 21.0 6 3 L L < - 0 0 31 -3,-1.3 -1,-0.2 140,-0.3 234,-0.1 -0.952 61.6-141.5-107.3 113.5 5.3 15.8 19.9 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.3 1,-0.1 3,-1.3 -0.621 6.7-138.2 -85.5 133.3 3.4 13.9 17.3 8 5 L P T 3 5S+ 0 0 13 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.854 103.2 42.3 -48.7 -40.6 1.8 15.8 14.4 9 6 L L T 3 5S+ 0 0 28 133,-0.4 31,-0.1 30,-0.4 133,-0.0 0.499 130.1 17.8 -96.4 2.7 -1.4 13.9 14.5 10 7 L F T X>>S+ 0 0 14 -3,-1.3 5,-2.7 29,-0.1 3,-1.6 0.426 126.9 27.9-129.7 -88.9 -1.9 13.8 18.3 11 8 L E G >45S+ 0 0 30 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.852 120.8 52.5 -49.0 -46.2 -0.0 16.2 20.7 12 9 L K G 34> S+ 0 0 55 2,-0.1 3,-1.2 1,-0.1 4,-0.7 0.425 86.3 101.2-132.9 9.6 -4.5 4.0 25.0 20 14CL E H >> S+ 0 0 13 -3,-0.5 4,-1.7 1,-0.3 3,-0.7 0.807 77.3 67.0 -64.8 -23.3 -2.0 6.7 26.1 21 14DL R H 3> S+ 0 0 130 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.853 90.5 63.6 -63.8 -30.6 -4.2 7.4 29.2 22 14EL E H <> S+ 0 0 58 -3,-1.2 4,-0.7 1,-0.2 -1,-0.2 0.839 103.0 49.0 -60.7 -31.6 -3.3 3.9 30.4 23 14FL L H X< S+ 0 0 0 -3,-0.7 3,-1.0 -4,-0.7 141,-0.5 0.964 110.6 49.2 -71.3 -48.5 0.3 5.1 30.6 24 14GL L H >< S+ 0 0 74 -4,-1.7 3,-2.0 1,-0.3 -2,-0.2 0.902 106.7 55.5 -51.2 -50.7 -0.6 8.3 32.5 25 14HL E H 3< S+ 0 0 131 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.738 104.4 55.8 -61.8 -20.0 -2.7 6.4 35.0 26 14IL S T << S+ 0 0 17 -3,-1.0 2,-1.9 -4,-0.7 -1,-0.3 0.564 80.2 91.5 -86.8 -10.3 0.3 4.2 35.8 27 14JL Y < 0 0 32 -3,-2.0 -1,-0.2 -4,-0.4 136,-0.1 -0.531 360.0 360.0 -89.9 72.5 2.5 7.2 36.7 28 14KL I 0 0 175 -2,-1.9 -1,-0.2 134,-0.0 -3,-0.0 0.326 360.0 360.0 -79.2 360.0 1.5 6.9 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 3,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 124.1 4.4 -8.0 19.2 31 17 H V B +A 221 0A 8 190,-3.2 190,-1.8 1,-0.2 143,-0.1 -0.868 360.0 4.6-106.7 140.9 2.2 -10.5 21.0 32 18 H E S S+ 0 0 134 -2,-0.5 -1,-0.2 141,-0.4 187,-0.2 0.733 102.0 127.6 63.3 33.0 -1.2 -9.6 22.4 33 19 H G - 0 0 20 -3,-0.5 2,-0.3 188,-0.1 152,-0.2 -0.193 54.0-120.1 -95.2-170.4 -0.8 -6.1 21.1 34 20 H S E -B 184 0B 83 150,-2.6 150,-2.4 -2,-0.1 2,-0.1 -0.912 34.0 -85.2-131.8 160.0 -3.1 -4.0 18.9 35 21 H D E -B 183 0B 107 -2,-0.3 148,-0.3 148,-0.2 147,-0.1 -0.459 53.5-114.7 -59.8 136.2 -2.9 -2.4 15.5 36 22 H A - 0 0 8 146,-3.3 2,-0.2 59,-0.1 -1,-0.1 -0.316 24.8-115.1 -63.1 152.5 -1.3 1.0 15.8 37 23 H E > - 0 0 37 1,-0.1 3,-1.8 146,-0.0 4,-0.3 -0.561 47.4 -82.9 -78.3 156.1 -3.2 4.2 15.0 38 24 H I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.442 114.9 2.9 -62.3 130.2 -2.0 6.2 12.1 39 25 H G T 3 S+ 0 0 12 -2,-0.2 -30,-0.4 104,-0.1 -1,-0.3 0.610 91.7 124.7 68.0 16.1 0.8 8.5 13.1 40 26 H M S < S+ 0 0 10 -3,-1.8 -2,-0.1 1,-0.2 -23,-0.1 0.713 84.2 27.0 -75.1 -23.0 0.9 7.1 16.7 41 27 H S > + 0 0 12 -4,-0.3 3,-2.8 102,-0.1 -1,-0.2 -0.522 69.1 162.7-137.5 62.5 4.5 6.2 16.4 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.601 75.5 59.6 -71.1 -6.6 6.1 8.6 13.9 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.3 103,-0.1 2,-0.1 0.468 77.3 121.0 -90.9 -5.2 9.6 7.8 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.8 49,-0.9 16,-0.2 50,-0.4 -0.413 44.4-168.1 -68.2 131.2 9.1 4.1 14.3 45 31 H V E -JK 59 92C 0 14,-2.5 14,-1.3 47,-0.2 2,-0.5 -0.926 14.2-147.0-119.7 143.3 11.8 2.9 11.8 46 32 H M E -JK 58 91C 0 45,-2.1 45,-2.9 -2,-0.4 2,-0.5 -0.958 11.2-146.2-108.7 125.7 11.9 -0.4 9.8 47 33 H L E -JK 57 90C 1 10,-2.9 9,-3.1 -2,-0.5 10,-1.1 -0.816 26.1-165.2 -90.5 125.4 15.4 -1.8 9.1 48 34 H F E -JK 55 89C 0 41,-3.6 41,-2.7 -2,-0.5 2,-0.4 -0.952 19.1-134.8-128.5 129.6 15.2 -3.4 5.7 49 35 H R E > -JK 54 88C 83 5,-2.4 5,-1.1 -2,-0.5 39,-0.2 -0.713 10.4-149.1 -80.9 132.0 17.4 -5.8 3.9 50 36 H K T > 5S+ 0 0 73 37,-1.7 3,-0.7 -2,-0.4 -1,-0.1 0.822 79.6 51.4 -66.3 -43.0 18.0 -4.9 0.2 51 36AH S T 3 5S+ 0 0 100 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.885 120.9 16.5-155.0 122.8 18.4 -8.5 -0.9 52 37 H P T 3 5S- 0 0 75 0, 0.0 -1,-0.5 0, 0.0 2,-0.2 0.472 103.2-126.8 -71.8 130.2 16.5 -10.6 -0.2 53 38 H Q T < 5 + 0 0 55 -3,-0.7 231,-0.4 -5,-0.1 2,-0.3 -0.190 55.6 138.0 -42.9 102.3 14.1 -7.7 0.6 54 39 H E E < -J 49 0C 75 -5,-1.1 -5,-2.4 -2,-0.2 2,-0.1 -0.992 60.7 -92.4-148.7 159.4 12.9 -8.6 4.1 55 40 H L E +J 48 0C 25 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.499 39.8 175.8 -63.4 140.6 12.2 -6.9 7.4 56 41 H L E - 0 0 31 -9,-3.1 2,-0.3 1,-0.5 169,-0.2 0.743 52.4 -40.6-108.5 -41.6 15.3 -7.1 9.5 57 42 H b E -J 47 0C 4 -10,-1.1 -10,-2.9 169,-0.1 -1,-0.5 -0.955 55.3 -91.9-168.9 170.8 14.5 -5.2 12.7 58 43 H G E +J 46 0C 1 169,-4.0 12,-0.4 -2,-0.3 2,-0.3 -0.457 40.8 163.6 -94.4 173.9 12.9 -2.2 14.3 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.936 24.1-118.9-175.9 178.9 14.5 1.1 15.0 60 45 H S E -JL 44 68C 0 8,-2.0 8,-3.0 -2,-0.3 2,-0.6 -0.999 13.9-122.6-150.7 146.1 13.8 4.7 15.8 61 46 H L E + L 0 67C 0 -18,-2.3 86,-2.3 -2,-0.3 6,-0.2 -0.756 29.2 166.4 -88.1 120.5 14.3 8.2 14.5 62 47 H I - 0 0 20 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.552 69.6 -6.1-112.4 -10.7 16.0 10.5 16.9 63 48 H S S S- 0 0 21 3,-1.1 3,-0.3 85,-0.1 -1,-0.2 -0.909 88.4 -79.9-159.4-172.9 16.9 13.4 14.5 64 49 H D S S+ 0 0 61 -2,-0.3 74,-2.6 1,-0.2 72,-0.1 0.700 129.8 23.7 -74.4 -12.1 16.6 14.2 10.8 65 50 H R S S+ 0 0 57 72,-0.2 69,-2.4 1,-0.1 2,-0.4 0.367 108.0 78.4-130.9 9.4 19.8 12.1 10.2 66 51 H W E - M 0 133C 12 -3,-0.3 -4,-2.3 67,-0.2 -3,-1.1 -0.976 48.1-170.8-129.5 134.1 20.2 9.6 13.1 67 52 H V E -LM 61 132C 0 65,-2.8 65,-2.6 -2,-0.4 2,-0.4 -0.965 12.1-149.0-122.3 137.1 18.5 6.3 13.7 68 53 H L E +LM 60 131C 0 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.2 -0.848 29.5 147.2-104.9 138.2 18.8 4.3 17.0 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.3 -0.851 48.7 -74.8-149.5-171.5 18.6 0.5 17.0 70 55 H A > - 0 0 0 -12,-0.4 3,-1.0 -2,-0.2 4,-0.4 -0.729 32.4-133.9 -90.6 145.6 19.9 -2.6 18.8 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.3 3,-1.9 0.875 104.5 63.9 -64.8 -32.9 23.5 -3.7 18.1 72 57 H H G 34 S+ 0 0 20 1,-0.3 -1,-0.3 2,-0.2 176,-0.0 0.719 91.3 66.1 -67.5 -22.8 22.3 -7.3 17.7 73 58 H b G <4 S+ 0 0 1 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.731 117.9 24.5 -61.3 -27.0 20.3 -6.2 14.7 74 59 H L T <4 S+ 0 0 1 -3,-1.9 9,-1.9 -4,-0.4 2,-0.4 0.660 130.0 32.3-113.6 -29.7 23.6 -5.4 12.9 75 60 H L E < +P 82 0D 31 -4,-2.8 -1,-0.3 7,-0.2 7,-0.3 -0.969 54.8 139.0-139.6 120.5 26.1 -7.6 14.6 76 60AH Y E > > -P 81 0D 50 5,-4.2 3,-2.2 -2,-0.4 5,-2.1 -0.495 21.7-173.3-162.4 82.5 25.7 -11.1 16.1 77 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.775 78.0 67.3 -53.2 -36.5 28.5 -13.5 15.3 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.723 111.7 36.7 -60.5 -16.7 26.9 -16.7 16.7 79 60DH W G < 5S- 0 0 186 -3,-2.2 3,-0.1 2,-0.1 0, 0.0 0.153 120.4-108.3-117.4 15.9 24.3 -16.5 13.9 80 60EH D T < 5 + 0 0 160 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.849 67.5 153.5 58.6 40.6 26.8 -15.3 11.4 81 60FH K E < +P 76 0D 49 -5,-2.1 -5,-4.2 1,-0.0 -1,-0.2 -0.917 6.4 137.8-105.8 123.4 25.2 -11.8 11.4 82 60GH N E -P 75 0D 121 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.1 -0.443 29.9-167.7-156.7 70.9 27.4 -8.8 10.5 83 60HH F - 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