==== 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 26-APR-08 2ZNK . 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) . 12975.0 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 . 76 26.3 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 . 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 . 32 11.1 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 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 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 97 0, 0.0 3,-1.7 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0-171.6 15.5 18.5 19.3 2 1BL A T 3 + 0 0 91 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.845 360.0 26.5 -42.8 -49.9 13.2 21.4 19.9 3 1AL D T > S+ 0 0 81 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.191 85.7 143.0-110.0 17.9 10.0 19.5 18.9 4 1 L a T < + 0 0 14 -3,-1.7 143,-0.2 1,-0.2 144,-0.1 -0.183 66.4 19.5 -55.3 150.0 11.0 16.0 19.6 5 2 L G T 3 S+ 0 0 0 141,-3.0 237,-1.9 1,-0.2 2,-0.6 0.509 90.3 112.2 76.1 3.9 8.3 13.7 21.0 6 3 L L < - 0 0 37 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.963 61.1-143.1-110.2 111.3 5.2 15.8 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.7 1,-0.1 3,-1.2 -0.644 6.7-138.0 -83.2 133.1 3.4 13.9 17.3 8 5 L P T 3 5S+ 0 0 11 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.835 103.6 44.3 -52.7 -37.0 1.8 15.9 14.5 9 6 L L T 3 5S+ 0 0 29 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.506 129.8 17.8 -94.9 0.1 -1.5 13.9 14.5 10 7 L F T X>>S+ 0 0 14 -3,-1.2 5,-2.5 29,-0.1 3,-1.5 0.443 129.1 25.4-131.9 -89.0 -1.9 13.8 18.3 11 8 L E G >45S+ 0 0 32 1,-0.3 3,-1.1 3,-0.2 -5,-0.1 0.830 120.7 55.4 -53.8 -38.3 -0.1 16.2 20.7 12 9 L K G 34> S+ 0 0 53 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.421 85.4 102.5-132.2 10.1 -4.5 4.0 25.1 20 14CL E H 3> S+ 0 0 12 -3,-0.5 4,-1.9 1,-0.3 3,-0.2 0.774 78.5 66.3 -62.1 -22.7 -2.0 6.7 26.2 21 14DL R H 3> S+ 0 0 131 -4,-0.4 4,-2.9 1,-0.2 -1,-0.3 0.842 90.2 62.2 -70.1 -30.5 -4.2 7.3 29.2 22 14EL E H <> S+ 0 0 48 -3,-1.2 4,-0.9 2,-0.2 -1,-0.2 0.851 105.3 48.5 -56.9 -40.7 -3.4 3.8 30.5 23 14FL L H >X S+ 0 0 0 -4,-0.8 3,-1.2 -3,-0.2 4,-0.6 0.973 110.3 49.9 -63.4 -53.0 0.2 5.1 30.7 24 14GL L H >< S+ 0 0 78 -4,-1.9 3,-2.0 1,-0.3 -2,-0.2 0.929 108.0 54.4 -45.9 -51.2 -0.7 8.3 32.5 25 14HL E H 3< S+ 0 0 127 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.763 103.7 54.7 -65.3 -20.3 -2.8 6.3 35.0 26 14IL S H << S+ 0 0 16 -3,-1.2 2,-1.5 -4,-0.9 -1,-0.3 0.558 85.2 86.5 -84.4 -7.8 0.2 4.1 35.9 27 14JL Y << 0 0 29 -3,-2.0 -1,-0.2 -4,-0.6 136,-0.1 -0.570 360.0 360.0 -92.2 70.3 2.4 7.2 36.7 28 14KL I 0 0 168 -2,-1.5 -2,-0.1 -3,-0.0 -3,-0.0 -0.481 360.0 360.0 -90.3 360.0 1.1 7.3 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 127.3 4.4 -8.0 19.1 31 17 H V B -A 222 0A 9 191,-3.0 191,-1.6 1,-0.2 143,-0.1 -0.804 360.0 -2.1-102.8 127.5 2.4 -10.6 21.0 32 18 H E S S+ 0 0 121 141,-0.5 -1,-0.2 -2,-0.5 188,-0.2 0.857 102.1 123.7 65.1 34.1 -1.1 -9.7 22.3 33 19 H G - 0 0 21 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.118 54.4-118.2 -98.7-160.0 -0.9 -6.1 21.1 34 20 H S E -B 185 0B 81 151,-2.3 151,-2.5 -2,-0.1 2,-0.2 -0.915 34.0 -80.8-137.4 166.8 -3.2 -4.1 18.8 35 21 H D E -B 184 0B 109 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.485 52.5-117.7 -63.2 137.7 -2.9 -2.4 15.4 36 22 H A - 0 0 6 147,-3.4 2,-0.2 -2,-0.2 -1,-0.1 -0.362 23.3-114.9 -70.5 155.4 -1.4 1.1 15.8 37 23 H E > - 0 0 42 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.561 46.8 -83.1 -75.4 154.4 -3.3 4.2 14.9 38 24 H I T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.386 116.2 6.3 -60.2 134.0 -2.1 6.3 12.0 39 25 H G T 3 S+ 0 0 11 2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.605 91.3 125.5 69.7 11.2 0.7 8.6 13.2 40 26 H M S < S+ 0 0 9 -3,-1.9 -2,-0.1 1,-0.3 -23,-0.1 0.784 84.6 21.3 -73.0 -27.1 0.8 7.0 16.7 41 27 H S > + 0 0 11 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.557 69.3 164.9-138.9 67.3 4.5 6.2 16.5 42 28 H P T 3 S+ 0 0 4 0, 0.0 103,-1.9 0, 0.0 51,-0.2 0.575 75.1 62.6 -75.9 -1.5 6.0 8.5 13.9 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.5 103,-0.1 104,-0.1 0.485 76.4 121.3 -91.3 -4.7 9.5 7.8 15.2 44 30 H Q E < -J 60 0C 2 -3,-2.5 49,-0.9 16,-0.2 50,-0.4 -0.398 43.4-169.8 -65.4 127.5 9.1 4.1 14.2 45 31 H V E -JK 59 92C 0 14,-2.6 14,-1.0 47,-0.2 2,-0.5 -0.921 13.4-148.2-118.9 142.3 11.7 2.9 11.8 46 32 H M E -JK 58 91C 0 45,-2.4 45,-2.4 -2,-0.4 2,-0.5 -0.944 10.7-145.2-107.0 124.6 11.9 -0.3 9.9 47 33 H L E -JK 57 90C 1 10,-3.1 9,-3.3 -2,-0.5 10,-1.3 -0.848 24.4-163.4 -86.8 128.4 15.3 -1.8 9.1 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.3 -2,-0.5 2,-0.4 -0.953 17.7-133.0-124.6 126.8 15.0 -3.5 5.7 49 35 H R E > -JK 54 88C 85 5,-3.5 5,-1.2 -2,-0.4 39,-0.2 -0.733 13.0-148.3 -81.4 130.4 17.3 -6.0 4.1 50 36 H K T 5S+ 0 0 65 37,-1.9 3,-0.3 -2,-0.4 -1,-0.1 0.820 79.5 43.6 -63.3 -44.8 18.1 -5.0 0.4 51 36AH S T 5S+ 0 0 101 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.845 121.9 23.9-154.0 116.2 18.4 -8.6 -0.9 52 37 H P T 5S- 0 0 72 0, 0.0 2,-0.7 0, 0.0 -1,-0.5 0.526 104.3-128.9 -76.5 145.3 16.5 -10.7 -0.0 53 38 H Q T 5 + 0 0 56 -3,-0.3 232,-0.3 -2,-0.1 2,-0.3 -0.478 56.0 128.1 -71.5 106.8 14.1 -7.9 0.6 54 39 H E E < -J 49 0C 68 -5,-1.2 -5,-3.5 -2,-0.7 2,-0.2 -0.980 63.8 -84.9-153.5 163.0 12.8 -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 -0.476 38.5 173.5 -64.8 136.3 12.2 -6.9 7.5 56 41 H L E - 0 0 27 -9,-3.3 2,-0.3 1,-0.5 170,-0.2 0.732 55.4 -40.3-107.5 -43.9 15.4 -7.1 9.7 57 42 H b E -J 47 0C 3 -10,-1.3 -10,-3.1 170,-0.1 -1,-0.5 -0.968 54.0 -95.9-164.3 173.9 14.5 -5.1 12.8 58 43 H G E +J 46 0C 2 170,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.448 38.5 166.8 -96.9 179.0 12.8 -2.1 14.2 59 44 H A E -J 45 0C 0 -14,-1.0 -14,-2.6 -2,-0.2 2,-0.3 -0.907 24.8-114.7-176.7 175.5 14.5 1.1 15.1 60 45 H S E -JL 44 68C 0 8,-2.1 8,-2.8 -2,-0.3 2,-0.6 -0.987 15.4-125.3-139.7 144.7 13.7 4.7 16.0 61 46 H L E + L 0 67C 0 -18,-2.5 86,-2.2 -2,-0.3 6,-0.2 -0.784 27.5 170.8 -86.4 124.6 14.2 8.2 14.6 62 47 H I - 0 0 13 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.499 67.8 -14.7-116.0 -7.2 16.0 10.5 17.0 63 48 H S S S- 0 0 23 3,-1.1 3,-0.3 85,-0.1 -1,-0.3 -0.951 89.7 -70.0-171.1-171.5 16.6 13.4 14.7 64 49 H D S S+ 0 0 69 -2,-0.3 74,-2.9 1,-0.2 72,-0.1 0.698 130.2 18.7 -72.0 -11.5 16.6 14.2 11.0 65 50 H R S S+ 0 0 75 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.389 108.3 81.8-133.7 8.7 19.7 12.1 10.3 66 51 H W E - M 0 133C 3 -3,-0.3 -4,-2.5 67,-0.2 -3,-1.1 -0.984 47.7-172.8-124.8 133.8 20.1 9.7 13.2 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.7 -2,-0.4 2,-0.4 -0.939 12.5-148.7-120.4 136.1 18.4 6.3 13.8 68 53 H L E +LM 60 131C 0 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.3 -0.847 29.2 148.0-105.6 138.4 18.7 4.3 17.0 69 54 H T E - M 0 130C 0 61,-2.5 61,-2.1 -2,-0.4 2,-0.4 -0.851 48.8 -72.3-151.3-173.1 18.5 0.5 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.3 4,-0.5 -0.743 32.6-136.1 -88.0 138.5 19.8 -2.7 18.8 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-2.0 0.886 103.6 63.3 -58.9 -37.9 23.4 -3.7 18.2 72 57 H H G 34 S+ 0 0 18 1,-0.3 -1,-0.3 2,-0.2 177,-0.0 0.699 91.0 66.5 -64.1 -20.9 22.3 -7.3 17.7 73 58 H b G <4 S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.755 116.7 26.5 -63.5 -26.8 20.3 -6.3 14.7 74 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.5 -4,-0.5 2,-0.4 0.738 130.5 30.5-110.9 -32.3 23.5 -5.5 13.0 75 60 H L E < +P 82 0D 34 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.943 55.1 139.3-140.3 117.5 26.1 -7.7 14.6 76 60AH Y E > > -P 81 0D 53 5,-3.2 3,-2.5 -2,-0.4 5,-1.7 -0.517 21.9-173.1-155.1 81.3 25.5 -11.2 16.1 77 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.739 79.9 67.0 -49.8 -36.9 28.4 -13.6 15.3 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.829 112.2 36.3 -55.9 -26.4 26.7 -16.7 16.8 79 60DH W G < 5S- 0 0 168 -3,-2.5 3,-0.1 2,-0.1 0, 0.0 0.131 118.4-112.3-108.0 16.0 24.2 -16.3 14.0 80 60EH D T < 5 + 0 0 155 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.831 65.1 154.3 51.5 39.9 26.8 -15.2 11.5 81 60FH K E < +P 76 0D 42 -5,-1.7 -5,-3.2 2,-0.0 -1,-0.2 -0.888 5.0 140.9-101.4 124.1 25.1 -11.8 11.4 82 60GH N E -P 75 0D 122 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.557 27.0-171.1-158.0 80.7 27.4 -8.8 10.5 83 60HH F - 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