==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING/HYDROLASE INHIBITOR 04-JAN-08 2ZFF . 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) . 13148.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 60.2 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 . 78 27.0 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 . 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 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 91 0, 0.0 3,-2.1 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0-172.8 15.6 18.4 18.6 2 1BL A T 3 + 0 0 90 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.812 360.0 40.5 -59.4 -28.8 13.4 21.1 20.0 3 1AL D T > S+ 0 0 75 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.177 84.3 141.0-106.0 14.3 10.1 19.5 18.8 4 1 L a T < + 0 0 18 -3,-2.1 143,-0.2 1,-0.2 144,-0.1 -0.228 63.7 18.1 -60.2 152.9 10.9 15.9 19.6 5 2 L G T 3 S+ 0 0 0 141,-3.1 237,-2.1 1,-0.2 2,-0.6 0.544 90.9 113.2 72.9 5.1 8.3 13.6 21.0 6 3 L L < - 0 0 30 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.963 61.1-142.7-111.7 108.8 5.3 15.8 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.4 -0.595 7.4-138.6 -81.1 135.0 3.4 13.8 17.3 8 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.833 103.8 44.6 -50.3 -42.0 1.8 15.8 14.4 9 6 L L T 3 5S+ 0 0 29 133,-0.4 31,-0.1 30,-0.4 133,-0.0 0.478 129.5 16.8 -88.0 -4.0 -1.4 13.7 14.6 10 7 L F T X >S+ 0 0 14 -3,-1.4 5,-2.6 29,-0.1 3,-1.6 0.445 127.8 27.1-131.1 -88.4 -1.8 13.7 18.4 11 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.855 119.1 55.6 -55.2 -38.9 -0.0 16.2 20.7 12 9 L K G 3 > S+ 0 0 51 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.430 85.5 98.9-131.2 4.7 -4.3 4.0 25.0 20 14CL E H 3> S+ 0 0 12 -3,-0.4 4,-2.2 1,-0.3 3,-0.4 0.822 79.3 65.1 -65.0 -25.9 -2.0 6.7 26.2 21 14DL R H 3> S+ 0 0 130 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.869 92.7 62.4 -64.6 -28.4 -4.2 7.3 29.2 22 14EL E H <> S+ 0 0 48 -3,-1.2 4,-0.8 1,-0.2 -1,-0.2 0.926 105.6 47.0 -60.1 -39.7 -3.2 3.8 30.4 23 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.4 -3,-0.4 4,-0.6 0.964 111.1 49.8 -64.0 -50.6 0.3 5.0 30.6 24 14GL L H >< S+ 0 0 82 -4,-2.2 3,-1.8 1,-0.3 -2,-0.2 0.932 107.3 55.0 -55.3 -44.4 -0.6 8.2 32.5 25 14HL E H 3< S+ 0 0 126 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.738 103.3 56.0 -64.7 -20.7 -2.6 6.3 35.0 26 14IL S H << S+ 0 0 17 -3,-1.4 2,-1.8 -4,-0.8 -1,-0.3 0.560 81.4 90.2 -84.9 -11.2 0.3 4.1 35.9 27 14JL Y << 0 0 28 -3,-1.8 -1,-0.2 -4,-0.6 136,-0.1 -0.550 360.0 360.0 -88.5 71.8 2.5 7.1 36.7 28 14KL I 0 0 163 -2,-1.8 -2,-0.1 0, 0.0 135,-0.0 -0.289 360.0 360.0 -71.9 360.0 1.4 6.9 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 129.7 4.4 -8.0 19.2 31 17 H V B -A 222 0A 8 191,-2.8 191,-1.5 1,-0.2 143,-0.1 -0.851 360.0 -1.7 -99.9 133.9 2.3 -10.6 21.0 32 18 H E S S+ 0 0 130 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.767 101.4 124.5 58.1 34.4 -1.2 -9.6 22.3 33 19 H G - 0 0 22 -3,-0.3 2,-0.3 153,-0.1 153,-0.2 -0.173 53.7-119.4 -98.2-163.3 -0.9 -6.1 21.1 34 20 H S E -B 185 0B 82 151,-2.2 151,-2.2 -2,-0.1 2,-0.1 -0.911 33.8 -79.2-136.8 162.5 -3.2 -4.1 18.8 35 21 H D E -B 184 0B 112 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.462 53.4-117.0 -60.4 133.6 -3.0 -2.3 15.4 36 22 H A - 0 0 7 147,-3.1 2,-0.2 -2,-0.1 -1,-0.1 -0.327 24.6-113.6 -65.3 154.8 -1.3 1.1 15.8 37 23 H E > - 0 0 51 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.497 47.2 -84.3 -74.0 153.5 -3.3 4.2 15.0 38 24 H I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.475 116.8 6.5 -62.4 130.6 -2.1 6.2 12.0 39 25 H G T 3 S+ 0 0 11 -2,-0.2 -30,-0.4 104,-0.1 -1,-0.3 0.579 91.6 127.5 73.6 11.5 0.7 8.5 13.1 40 26 H M S < S+ 0 0 8 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.779 83.3 21.1 -71.9 -27.3 0.8 6.9 16.6 41 27 H S > + 0 0 8 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.573 69.3 166.8-139.5 69.6 4.6 6.2 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.555 75.6 62.5 -72.5 -7.5 6.1 8.5 13.9 43 29 H W T 3 S+ 0 0 1 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.399 76.5 121.5 -89.5 -2.3 9.5 7.8 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.4 49,-0.9 16,-0.2 2,-0.4 -0.410 43.2-169.0 -67.1 133.5 9.2 4.1 14.2 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.971 13.9-148.4-124.7 140.4 11.8 2.8 11.8 46 32 H M E -JK 58 91C 0 45,-2.5 45,-2.7 -2,-0.4 2,-0.6 -0.947 10.1-147.4-103.5 126.1 12.0 -0.4 9.8 47 33 H L E -JK 57 90C 4 10,-3.0 9,-3.1 -2,-0.5 10,-1.3 -0.845 24.7-165.3 -89.9 127.3 15.4 -1.8 9.1 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.2 -2,-0.6 2,-0.3 -0.956 18.2-132.3-123.7 127.6 15.0 -3.6 5.8 49 35 H R E > -JK 54 88C 77 5,-3.1 5,-1.0 -2,-0.4 39,-0.2 -0.621 13.9-146.1 -76.8 136.1 17.4 -6.0 4.2 50 36 H K T 5S+ 0 0 67 37,-2.0 3,-0.4 1,-0.3 -1,-0.1 0.893 80.0 39.1 -75.0 -43.0 18.0 -5.2 0.5 51 36AH S T 5S+ 0 0 105 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.861 121.4 29.3-152.9 121.6 18.4 -8.7 -0.8 52 37 H P T 5S- 0 0 73 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.533 104.8-131.5 -64.9 135.1 16.6 -10.9 0.2 53 38 H Q T 5 + 0 0 65 -3,-0.4 232,-0.4 -2,-0.1 2,-0.3 -0.519 55.2 129.5 -62.9 107.3 14.1 -8.0 0.7 54 39 H E E < -J 49 0C 72 -5,-1.0 -5,-3.1 -2,-0.6 2,-0.3 -0.987 63.4 -85.0-158.2 162.8 12.9 -8.6 4.2 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.547 38.7 171.8 -70.3 130.4 12.3 -7.1 7.7 56 41 H L E - 0 0 31 -9,-3.1 2,-0.3 1,-0.4 170,-0.2 0.805 55.4 -38.2-103.4 -41.0 15.4 -7.2 9.8 57 42 H b E -J 47 0C 2 -10,-1.3 -10,-3.0 170,-0.1 -1,-0.4 -0.966 53.7 -97.6-167.7 169.7 14.6 -5.2 12.9 58 43 H G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.447 40.1 167.2 -90.6 175.5 12.8 -2.2 14.3 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.931 24.1-120.0-173.6 177.2 14.6 1.1 15.1 60 45 H S E -JL 44 68C 0 8,-2.2 8,-2.5 -2,-0.3 2,-0.6 -0.988 14.3-121.6-142.8 151.2 13.7 4.7 16.0 61 46 H L E + L 0 67C 0 -18,-2.0 86,-2.4 -2,-0.3 6,-0.2 -0.806 30.0 167.7 -91.5 120.7 14.2 8.2 14.5 62 47 H I - 0 0 14 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.504 69.5 -7.3-114.4 -5.2 16.0 10.5 17.0 63 48 H S S S- 0 0 31 3,-1.1 -1,-0.3 85,-0.1 3,-0.2 -0.921 88.7 -80.5-165.6-177.3 16.8 13.4 14.6 64 49 H D S S+ 0 0 73 -2,-0.3 74,-2.6 1,-0.2 72,-0.1 0.610 129.5 24.9 -72.9 -7.2 16.5 14.0 10.8 65 50 H R S S+ 0 0 60 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.398 108.7 77.4-132.8 1.0 19.8 12.1 10.2 66 51 H W E - M 0 133C 4 -3,-0.2 -4,-2.5 67,-0.2 -3,-1.1 -0.969 48.3-174.0-123.5 135.7 20.2 9.6 13.2 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.8 -2,-0.4 2,-0.4 -0.968 12.7-149.6-125.1 134.2 18.4 6.3 13.8 68 53 H L E +LM 60 131C 0 -8,-2.5 -8,-2.2 -2,-0.4 2,-0.2 -0.836 28.3 147.3-103.3 142.4 18.8 4.2 17.0 69 54 H T E - M 0 130C 0 61,-2.5 61,-2.3 -2,-0.4 2,-0.4 -0.859 49.8 -71.7-154.2-174.8 18.5 0.4 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.2 4,-0.4 -0.747 33.8-133.8 -87.4 138.3 19.9 -2.7 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.5 1,-0.3 3,-1.8 0.846 104.8 63.8 -57.5 -37.1 23.5 -3.7 18.2 72 57 H H G 34 S+ 0 0 12 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.689 89.7 68.2 -68.9 -17.9 22.4 -7.3 17.8 73 58 H b G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.752 117.3 23.1 -63.6 -25.6 20.3 -6.2 14.8 74 59 H L T <4 S+ 0 0 2 -3,-1.8 9,-2.5 -4,-0.4 2,-0.4 0.711 130.7 33.4-110.0 -29.1 23.6 -5.5 13.0 75 60 H L E < +P 82 0D 32 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.948 56.3 136.6-138.6 112.0 26.2 -7.7 14.7 76 60AH Y E > > -P 81 0D 49 5,-2.8 5,-2.1 -2,-0.4 3,-1.7 -0.584 23.7-173.4-154.3 83.1 25.6 -11.1 16.2 77 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.767 78.8 68.2 -53.2 -33.3 28.3 -13.6 15.4 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.856 111.3 36.9 -55.8 -28.8 26.7 -16.7 16.9 79 60DH W G < 5S- 0 0 173 -3,-1.7 3,-0.1 2,-0.1 0, 0.0 0.180 118.2-111.7-106.7 16.9 24.1 -16.3 14.0 80 60EH D T < 5 + 0 0 153 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.798 66.2 152.6 53.9 34.5 26.7 -15.2 11.5 81 60FH K E < +P 76 0D 42 -5,-2.1 -5,-2.8 -9,-0.0 -1,-0.2 -0.841 4.3 141.4 -96.7 124.2 25.1 -11.8 11.4 82 60GH N E -P 75 0D 125 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.498 28.1-169.7-158.6 79.1 27.4 -8.9 10.5 83 60HH F - 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