==== 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 18-DEC-07 2ZF0 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12562.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.1 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 . 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 . 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 . 26 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.7 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 . 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 98 0, 0.0 3,-0.7 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0-158.2 14.8 17.6 18.1 2 1BL A T 3 + 0 0 91 1,-0.2 146,-0.0 146,-0.0 0, 0.0 0.718 360.0 45.6 -84.1 -16.6 12.9 20.4 19.7 3 1AL D T > S+ 0 0 70 144,-0.1 3,-1.6 2,-0.0 -1,-0.2 0.258 85.9 144.2-103.9 10.5 9.6 19.1 18.7 4 1 L a T < + 0 0 16 -3,-0.7 143,-0.3 1,-0.2 144,-0.1 -0.084 63.0 15.7 -52.5 147.4 10.4 15.5 19.7 5 2 L G T 3 S+ 0 0 0 141,-3.0 237,-1.3 1,-0.2 2,-0.7 0.499 92.5 113.5 72.3 -0.8 7.7 13.3 21.1 6 3 L L < - 0 0 24 -3,-1.6 -1,-0.2 140,-0.3 235,-0.1 -0.928 61.3-144.8-103.8 110.6 4.9 15.6 20.0 7 4 L R > > - 0 0 0 -2,-0.7 5,-2.3 1,-0.1 3,-1.7 -0.576 7.2-140.2 -78.4 125.4 2.9 13.6 17.3 8 5 L P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.864 102.8 43.4 -49.0 -39.8 1.5 15.6 14.5 9 6 L L T 3 5S+ 0 0 22 133,-0.5 31,-0.1 30,-0.3 133,-0.1 0.458 130.6 16.8 -95.6 4.8 -1.7 13.6 14.5 10 7 L F T X >S+ 0 0 13 -3,-1.7 5,-3.1 29,-0.1 3,-1.4 0.401 128.7 27.4-133.2 -84.1 -2.2 13.4 18.3 11 8 L E G > 5S+ 0 0 26 1,-0.3 3,-1.9 3,-0.2 -5,-0.1 0.882 120.2 53.7 -56.0 -45.5 -0.4 15.8 20.6 12 9 L K G 3 - 0 0 7 -2,-0.3 3,-0.7 23,-0.1 4,-0.4 -0.457 37.1 -99.7 -83.4 168.9 -4.7 7.9 20.9 18 14AL K T 3 S+ 0 0 171 1,-0.2 4,-0.1 -2,-0.1 -1,-0.1 0.661 113.1 26.6 -65.2 -21.7 -7.0 5.1 22.2 19 14BL T T >> S+ 0 0 38 2,-0.1 4,-0.8 1,-0.1 3,-0.8 0.412 85.1 99.0-126.7 9.0 -4.7 3.7 24.8 20 14CL E H <> S+ 0 0 11 -3,-0.7 4,-1.9 1,-0.3 3,-0.4 0.802 78.2 67.1 -69.2 -20.8 -2.4 6.4 26.1 21 14DL R H 3> S+ 0 0 129 -4,-0.4 4,-3.2 1,-0.2 -1,-0.3 0.904 91.3 62.5 -58.5 -40.3 -4.7 6.9 29.0 22 14EL E H <> S+ 0 0 48 -3,-0.8 4,-0.8 1,-0.2 -1,-0.2 0.873 104.4 47.5 -54.5 -36.9 -3.7 3.5 30.2 23 14FL L H >X S+ 0 0 0 -4,-0.8 3,-1.0 -3,-0.4 4,-0.9 0.962 110.8 50.7 -70.1 -46.8 -0.1 4.8 30.5 24 14GL L H >< S+ 0 0 82 -4,-1.9 3,-1.3 1,-0.3 -2,-0.2 0.921 106.5 54.9 -51.8 -50.0 -1.2 7.9 32.4 25 14HL E H 3< S+ 0 0 131 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.804 107.0 51.9 -58.4 -25.1 -3.2 5.9 34.8 26 14IL S H << S+ 0 0 18 -3,-1.0 2,-2.1 -4,-0.8 -1,-0.3 0.632 83.9 86.6 -88.1 -14.8 -0.1 3.8 35.6 27 14JL Y << 0 0 25 -3,-1.3 -1,-0.2 -4,-0.9 136,-0.1 -0.543 360.0 360.0 -84.2 69.4 2.0 6.9 36.3 28 14KL I 0 0 165 -2,-2.1 -2,-0.1 -3,-0.0 135,-0.1 -0.373 360.0 360.0 -88.7 360.0 0.7 6.7 39.9 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 1 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 133.8 4.3 -8.0 19.0 31 17 H V B -A 222 0A 11 191,-4.7 191,-1.6 1,-0.2 143,-0.1 -0.879 360.0 -3.6-106.6 130.6 2.2 -10.5 20.9 32 18 H E S S+ 0 0 130 141,-0.5 -1,-0.2 -2,-0.5 188,-0.1 0.768 100.5 129.2 69.7 26.7 -1.3 -9.6 22.1 33 19 H G - 0 0 28 -3,-0.4 2,-0.3 189,-0.1 153,-0.2 -0.193 53.4-117.6 -97.0-163.3 -1.0 -6.1 20.9 34 20 H S E -B 185 0B 55 151,-2.5 151,-2.6 -3,-0.1 3,-0.1 -0.878 36.4 -81.3-130.7 162.9 -3.3 -4.1 18.7 35 21 H D E -B 184 0B 103 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.453 53.6-112.6 -61.4 141.2 -3.1 -2.4 15.3 36 22 H A - 0 0 7 147,-3.7 2,-0.2 59,-0.1 -1,-0.1 -0.400 27.3-117.8 -66.4 150.4 -1.3 1.0 15.6 37 23 H E > - 0 0 47 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.574 45.1 -85.4 -76.9 154.6 -3.4 4.0 14.9 38 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.428 116.9 6.5 -58.8 132.3 -2.2 6.1 11.9 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.595 92.4 125.0 70.1 10.4 0.5 8.5 13.1 40 26 H M S < S+ 0 0 5 -3,-1.8 -2,-0.1 1,-0.3 -33,-0.1 0.791 85.5 20.2 -71.7 -25.5 0.5 6.9 16.6 41 27 H S > + 0 0 10 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.527 68.6 166.4-142.3 64.3 4.2 6.2 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.588 76.8 62.0 -67.1 -9.8 5.7 8.5 13.9 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 2,-0.2 0.448 76.5 120.4 -87.4 -6.1 9.2 7.7 15.2 44 30 H Q E < -J 60 0C 2 -3,-2.5 49,-1.0 16,-0.2 50,-0.4 -0.414 44.8-169.3 -68.4 129.0 8.8 4.1 14.3 45 31 H V E -JK 59 92C 0 14,-2.5 14,-1.0 -2,-0.2 2,-0.6 -0.902 15.8-143.3-121.3 147.5 11.4 2.9 11.9 46 32 H M E -JK 58 91C 0 45,-2.5 45,-3.3 -2,-0.4 2,-0.6 -0.940 8.2-148.6-109.4 122.2 11.8 -0.3 9.8 47 33 H L E -JK 57 90C 0 10,-2.4 9,-3.9 -2,-0.6 10,-1.5 -0.800 28.5-168.8 -81.0 118.6 15.2 -1.8 9.3 48 34 H F E -JK 55 89C 0 41,-2.5 41,-2.0 -2,-0.6 2,-0.4 -0.934 20.1-131.3-122.5 136.1 14.8 -3.4 5.9 49 35 H R E > -JK 54 88C 82 5,-4.0 5,-1.0 -2,-0.4 39,-0.2 -0.659 9.5-149.9 -83.5 135.3 17.1 -5.8 4.1 50 36 H K T 5S+ 0 0 34 37,-1.6 3,-0.4 -2,-0.4 -1,-0.2 0.989 79.7 44.6 -65.4 -60.4 17.9 -4.8 0.4 51 36AH S T 5S+ 0 0 106 1,-0.4 -1,-0.3 36,-0.2 2,-0.1 -0.967 122.8 22.6-139.3 121.9 18.4 -8.4 -0.8 52 37 H P T 5S- 0 0 69 0, 0.0 -1,-0.4 0, 0.0 2,-0.3 0.435 104.7-127.7 -75.9 137.8 16.5 -10.4 -0.0 53 38 H Q T 5 + 0 0 46 -3,-0.4 232,-0.4 -2,-0.1 2,-0.3 -0.323 56.3 131.9 -54.7 111.3 14.0 -7.7 0.6 54 39 H E E < -J 49 0C 65 -5,-1.0 -5,-4.0 -2,-0.3 2,-0.3 -0.996 63.4 -93.0-158.3 158.9 12.8 -8.3 4.1 55 40 H L E +J 48 0C 30 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.616 36.8 178.1 -70.9 132.8 12.2 -6.6 7.5 56 41 H L E - 0 0 25 -9,-3.9 2,-0.3 1,-0.4 -8,-0.2 0.714 55.8 -37.2-103.3 -28.5 15.3 -7.0 9.6 57 42 H b E -J 47 0C 2 -10,-1.5 -10,-2.4 170,-0.1 -1,-0.4 -0.982 56.8 -92.3-174.1 172.1 14.3 -5.2 12.8 58 43 H G E +J 46 0C 0 170,-4.5 12,-0.5 -2,-0.3 2,-0.3 -0.490 41.2 163.8 -96.3 176.7 12.6 -2.2 14.3 59 44 H A E -J 45 0C 0 -14,-1.0 -14,-2.5 -2,-0.2 2,-0.3 -0.938 26.0-116.3-174.6-180.0 14.2 1.1 15.2 60 45 H S E -JL 44 68C 0 8,-2.1 8,-2.8 -2,-0.3 2,-0.6 -0.986 14.8-124.6-141.7 151.5 13.3 4.7 16.0 61 46 H L E + L 0 67C 0 -18,-1.9 86,-2.3 -2,-0.3 6,-0.2 -0.808 30.0 168.2 -89.1 120.5 13.8 8.1 14.6 62 47 H I - 0 0 12 4,-2.9 2,-0.2 -2,-0.6 5,-0.2 0.563 68.8 -12.1-113.5 -5.9 15.5 10.4 17.1 63 48 H S S S- 0 0 21 3,-1.1 -1,-0.2 85,-0.1 75,-0.1 -0.865 89.5 -75.4-164.6-165.2 16.3 13.3 14.7 64 49 H D S S+ 0 0 59 -2,-0.2 74,-2.7 1,-0.2 3,-0.1 0.584 129.7 23.3 -85.3 -4.6 16.3 14.0 11.0 65 50 H R S S+ 0 0 66 72,-0.2 69,-2.5 1,-0.1 2,-0.5 0.308 108.6 79.6-133.7 0.9 19.5 11.9 10.4 66 51 H W E - M 0 133C 6 67,-0.2 -4,-2.9 65,-0.1 -3,-1.1 -0.942 47.9-173.8-124.4 130.7 19.7 9.5 13.4 67 52 H V E -LM 61 132C 0 65,-2.3 65,-2.3 -2,-0.5 2,-0.4 -0.953 15.5-146.5-116.0 132.0 18.0 6.3 13.9 68 53 H L E +LM 60 131C 0 -8,-2.8 -8,-2.1 -2,-0.4 2,-0.3 -0.815 31.1 152.3 -96.8 134.5 18.3 4.4 17.2 69 54 H T E - M 0 130C 0 61,-3.2 61,-2.2 -2,-0.4 2,-0.5 -0.875 46.5 -76.9-146.9-173.3 18.2 0.6 17.1 70 55 H A > - 0 0 0 -12,-0.5 3,-2.5 -2,-0.3 4,-0.4 -0.801 32.3-133.9 -93.7 134.2 19.4 -2.5 18.9 71 56 H A G >> S+ 0 0 0 -2,-0.5 4,-2.2 1,-0.3 3,-2.0 0.854 104.9 61.3 -43.0 -46.6 23.0 -3.6 18.4 72 57 H H G 34 S+ 0 0 12 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.603 90.2 69.9 -69.0 -8.9 22.0 -7.2 17.8 73 58 H b G <4 S+ 0 0 1 -3,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.732 115.5 24.1 -73.1 -24.0 20.0 -6.0 14.7 74 59 H L T <4 S+ 0 0 0 -3,-2.0 9,-3.1 -4,-0.4 2,-0.4 0.635 130.8 32.7-114.4 -29.1 23.2 -5.3 13.0 75 60 H L E < +P 82 0D 29 -4,-2.2 7,-0.3 7,-0.2 -1,-0.3 -0.930 54.8 135.6-146.0 115.9 25.8 -7.5 14.7 76 60AH Y E > > -P 81 0D 51 5,-4.3 3,-2.5 -2,-0.4 5,-1.8 -0.477 24.2-171.1-160.5 80.4 25.3 -10.9 16.2 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 0.762 80.7 68.8 -48.3 -40.1 28.0 -13.4 15.3 78 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.818 111.1 36.3 -52.0 -28.6 26.3 -16.4 16.8 79 60DH W G < 5S- 0 0 177 -3,-2.5 3,-0.1 2,-0.2 -3,-0.0 0.212 119.8-110.0-106.1 15.7 23.8 -16.1 14.0 80 60EH D T < 5 + 0 0 157 -3,-2.6 2,-0.6 1,-0.2 -5,-0.0 0.879 68.1 152.3 60.6 34.3 26.4 -14.9 11.5 81 60FH K E < +P 76 0D 40 -5,-1.8 -5,-4.3 2,-0.0 -1,-0.2 -0.910 8.0 139.1-105.7 125.9 24.9 -11.5 11.5 82 60GH N E -P 75 0D 118 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.2 -0.584 32.0-164.2-157.4 81.6 27.1 -8.5 10.8 83 60HH F - 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