==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BLOOD CLOTTING/HYDROLASE INHIBITOR 08-JAN-08 2ZFP . 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) . 12847.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 60.9 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 . 22 7.6 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 1 0 1 2 0 0 1 0 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 0 102 0, 0.0 62,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-135.8 15.3 17.4 18.2 2 1BL A + 0 0 81 1,-0.1 146,-0.0 146,-0.1 0, 0.0 0.587 360.0 53.6-111.0 -15.4 13.3 20.0 20.2 3 1AL D S > S+ 0 0 73 144,-0.1 3,-1.2 2,-0.0 -1,-0.1 0.229 90.4 141.2 -90.8 11.2 9.9 19.3 18.7 4 1 L a T 3 + 0 0 14 1,-0.2 143,-0.2 143,-0.1 3,-0.1 -0.069 55.1 19.1 -56.1 151.2 10.7 15.8 19.8 5 2 L G T 3 S+ 0 0 0 141,-2.4 237,-1.4 236,-0.2 2,-0.7 0.485 93.4 111.9 74.6 0.2 8.1 13.5 21.3 6 3 L L < - 0 0 25 -3,-1.2 -1,-0.2 140,-0.4 235,-0.1 -0.895 59.4-145.9-110.5 111.7 5.1 15.5 20.0 7 4 L R > > - 0 0 0 -2,-0.7 5,-2.5 1,-0.1 3,-1.4 -0.554 8.4-139.6 -83.0 133.7 3.2 13.6 17.4 8 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.865 102.1 43.9 -46.2 -46.0 1.6 15.7 14.5 9 6 L L T 3 5S+ 0 0 28 133,-0.5 31,-0.1 30,-0.3 -2,-0.1 0.354 130.6 18.2 -93.4 2.1 -1.7 13.7 14.5 10 7 L F T X>>S+ 0 0 12 -3,-1.4 5,-2.5 29,-0.1 3,-1.2 0.349 129.0 27.2-132.8 -85.6 -2.1 13.6 18.3 11 8 L E G >45S+ 0 0 29 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.882 120.3 53.0 -55.0 -45.8 -0.2 16.0 20.6 12 9 L K G 34 - 0 0 6 -2,-0.3 3,-0.6 1,-0.1 4,-0.4 -0.401 40.8 -95.5 -79.6 173.0 -4.6 7.9 21.0 18 14AL K T 3 S+ 0 0 173 1,-0.2 -1,-0.1 2,-0.1 4,-0.0 0.681 112.8 26.1 -73.1 -10.2 -6.7 5.1 22.4 19 14BL T T >> S+ 0 0 43 2,-0.1 3,-1.5 1,-0.1 4,-0.9 0.454 81.4 102.4-134.2 9.7 -4.5 3.8 25.2 20 14CL E H <> S+ 0 0 11 -3,-0.6 4,-2.1 1,-0.3 3,-0.4 0.838 80.1 64.3 -63.0 -25.0 -2.1 6.5 26.3 21 14DL R H 3> S+ 0 0 130 -4,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.836 91.7 63.1 -68.7 -20.4 -4.4 7.0 29.3 22 14EL E H <> S+ 0 0 51 -3,-1.5 4,-0.9 2,-0.2 -1,-0.2 0.926 105.8 46.9 -64.8 -36.0 -3.4 3.5 30.4 23 14FL L H >X S+ 0 0 1 -4,-0.9 3,-1.1 -3,-0.4 4,-0.8 0.973 111.9 49.0 -64.0 -56.9 0.1 4.8 30.7 24 14GL L H >< S+ 0 0 73 -4,-2.1 3,-1.4 1,-0.3 -2,-0.2 0.896 107.7 53.7 -46.3 -50.1 -0.9 7.9 32.6 25 14HL E H 3< S+ 0 0 120 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.779 106.5 53.8 -69.7 -18.7 -3.0 6.0 35.1 26 14IL S H << S+ 0 0 18 -3,-1.1 2,-3.0 -4,-0.9 -1,-0.3 0.647 81.4 90.6 -82.6 -17.0 -0.1 3.8 35.9 27 14JL Y << 0 0 27 -3,-1.4 -1,-0.2 -4,-0.8 136,-0.1 -0.385 360.0 360.0 -80.9 70.6 2.2 6.8 36.6 28 14KL I 0 0 173 -2,-3.0 -1,-0.2 134,-0.0 -2,-0.1 0.903 360.0 360.0 -97.7 360.0 1.1 6.5 40.2 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,-0.3 0.000 360.0 360.0 360.0 138.0 4.5 -8.1 19.3 31 17 H V B -A 222 0A 10 191,-3.3 191,-1.3 1,-0.2 143,-0.1 -0.925 360.0 -4.2-111.6 124.8 2.4 -10.7 21.2 32 18 H E S S+ 0 0 131 -2,-0.5 -1,-0.2 141,-0.4 188,-0.2 0.823 102.0 133.1 64.4 32.6 -1.1 -9.9 22.3 33 19 H G - 0 0 26 -3,-0.3 2,-0.3 189,-0.1 153,-0.2 -0.178 49.5-122.3 -92.3-170.4 -0.7 -6.4 21.0 34 20 H S E -B 185 0B 60 151,-3.3 151,-3.6 -2,-0.1 2,-0.1 -0.924 32.0 -79.9-135.8 161.2 -3.1 -4.3 18.9 35 21 H D E -B 184 0B 108 -2,-0.3 149,-0.2 149,-0.2 2,-0.1 -0.407 51.8-117.8 -57.6 128.8 -3.0 -2.5 15.5 36 22 H A - 0 0 7 147,-3.2 2,-0.2 59,-0.1 -1,-0.1 -0.425 24.1-116.6 -65.6 141.7 -1.4 0.9 15.8 37 23 H E > - 0 0 39 -2,-0.1 3,-2.0 1,-0.1 4,-0.3 -0.528 45.4 -87.7 -70.7 150.1 -3.4 4.0 15.0 38 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.404 116.1 10.1 -58.1 134.3 -2.2 6.0 12.0 39 25 H G T 3 S+ 0 0 11 104,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.436 92.7 121.0 77.1 1.6 0.4 8.4 13.2 40 26 H M S < S+ 0 0 8 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.810 82.4 26.4 -67.1 -33.5 0.6 6.9 16.7 41 27 H S > + 0 0 14 -4,-0.3 3,-2.0 1,-0.1 -1,-0.3 -0.601 67.5 165.4-130.3 69.2 4.3 6.0 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-2.2 0, 0.0 51,-0.1 0.546 75.2 58.4 -72.7 -2.8 5.9 8.5 14.1 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.5 103,-0.1 2,-0.1 0.552 76.7 121.5 -95.7 -6.6 9.4 7.6 15.3 44 30 H Q E < -J 60 0C 2 -3,-2.0 49,-1.0 16,-0.2 50,-0.5 -0.361 42.8-170.3 -66.2 128.5 9.1 4.0 14.4 45 31 H V E -JK 59 92C 0 14,-2.8 14,-1.3 47,-0.2 2,-0.6 -0.894 15.9-142.1-118.5 148.9 11.7 2.8 11.9 46 32 H M E -JK 58 91C 0 45,-1.9 45,-2.2 -2,-0.3 2,-0.7 -0.939 11.1-143.2-110.6 117.4 12.0 -0.4 9.9 47 33 H L E -JK 57 90C 0 10,-3.1 9,-3.5 -2,-0.6 10,-0.8 -0.670 30.7-160.3 -72.7 116.5 15.5 -1.9 9.4 48 34 H F E -JK 55 89C 0 41,-3.4 41,-2.2 -2,-0.7 2,-0.5 -0.881 16.2-139.9-117.2 136.3 15.1 -3.3 5.9 49 35 H R E > -JK 54 88C 78 5,-3.5 5,-1.8 -2,-0.5 39,-0.2 -0.770 8.9-157.5 -87.1 121.5 17.2 -5.9 4.1 50 36 H K T > 5S+ 0 0 49 37,-1.5 3,-0.5 -2,-0.5 -1,-0.2 0.987 73.9 48.0 -59.3 -68.4 17.9 -5.1 0.5 51 36AH S T 3 5S+ 0 0 111 1,-0.5 -1,-0.2 36,-0.3 2,-0.1 -0.944 125.0 20.6-133.1 112.6 18.6 -8.6 -0.9 52 37 H P T 3 5S- 0 0 76 0, 0.0 -1,-0.5 0, 0.0 -3,-0.1 0.398 107.2-127.6 -78.6 136.9 16.7 -10.5 -0.1 53 38 H Q T < 5 + 0 0 65 -3,-0.5 2,-0.3 -2,-0.1 231,-0.3 -0.187 55.7 127.5 -46.1 120.9 14.2 -7.7 0.6 54 39 H E E < -J 49 0C 64 -5,-1.8 -5,-3.5 229,-0.1 2,-0.3 -0.982 64.0 -80.1-174.0 161.4 12.9 -8.3 4.1 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.556 37.9 176.6 -70.9 129.3 12.3 -6.9 7.6 56 41 H L E - 0 0 18 -9,-3.5 2,-0.3 1,-0.4 -8,-0.2 0.727 55.2 -51.9-100.9 -25.1 15.5 -7.0 9.6 57 42 H b E -J 47 0C 3 -10,-0.8 -10,-3.1 170,-0.1 -1,-0.4 -0.915 56.5 -83.0 160.7 160.5 14.4 -5.3 12.9 58 43 H G E +J 46 0C 2 170,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.427 44.3 166.9 -87.6 172.6 12.7 -2.3 14.4 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.8 10,-0.1 2,-0.3 -0.933 22.8-120.7-169.1 177.3 14.5 1.0 15.1 60 45 H S E -JL 44 68C 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.6 -0.972 11.4-125.9-141.7 157.2 13.7 4.6 16.0 61 46 H L E + L 0 67C 0 -18,-1.5 86,-2.1 -2,-0.3 6,-0.2 -0.881 28.3 167.4 -98.7 115.6 14.1 8.1 14.7 62 47 H I S S- 0 0 14 4,-2.6 2,-0.3 -2,-0.6 5,-0.2 0.373 71.4 -5.8-114.5 -0.8 15.8 10.4 17.3 63 48 H S S S- 0 0 18 3,-1.0 -1,-0.3 85,-0.1 84,-0.1 -0.924 89.5 -81.6-173.0 178.4 16.5 13.3 14.9 64 49 H D S S+ 0 0 52 -2,-0.3 74,-2.6 1,-0.2 72,-0.1 0.689 128.6 26.6 -75.6 -12.0 16.2 14.0 11.2 65 50 H R S S+ 0 0 17 72,-0.2 69,-2.9 1,-0.1 2,-0.5 0.529 109.1 76.4-119.1 -5.3 19.5 12.2 10.5 66 51 H W E - M 0 133C 11 67,-0.2 -4,-2.6 65,-0.0 -3,-1.0 -0.910 49.2-171.6-119.4 138.4 19.9 9.7 13.3 67 52 H V E -LM 61 132C 0 65,-1.8 65,-2.2 -2,-0.5 2,-0.4 -0.964 12.4-149.3-119.9 132.2 18.3 6.3 13.9 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.3 -0.811 28.6 148.9-103.3 137.3 18.6 4.3 17.2 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.6 -2,-0.4 2,-0.3 -0.905 47.2 -73.7-152.9-177.4 18.5 0.5 17.2 70 55 H A >> - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.5 -0.698 33.8-132.0 -88.5 142.8 19.8 -2.6 19.0 71 56 H A H >> S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.3 3,-1.9 0.891 104.1 60.7 -57.5 -44.8 23.3 -3.8 18.4 72 57 H H H 34 S+ 0 0 15 1,-0.3 -1,-0.3 2,-0.2 177,-0.0 0.717 89.8 71.7 -65.3 -15.3 22.4 -7.4 17.8 73 58 H b H <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.844 115.9 22.6 -65.8 -28.2 20.3 -6.2 14.8 74 59 H L H << S+ 0 0 1 -3,-1.9 9,-2.1 -4,-0.5 2,-0.5 0.817 130.8 35.3-103.2 -41.7 23.6 -5.5 13.0 75 60 H L E < +P 82 0D 32 -4,-2.9 7,-0.3 7,-0.2 -1,-0.3 -0.910 55.2 137.9-127.0 114.7 26.1 -7.7 14.8 76 60AH Y E > > -P 81 0D 49 5,-4.4 3,-2.6 -2,-0.5 5,-1.5 -0.492 21.6-174.4-152.8 81.1 25.6 -11.2 16.2 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.781 81.0 64.5 -50.7 -41.9 28.4 -13.6 15.5 78 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.833 113.2 37.4 -50.9 -27.8 26.7 -16.7 16.9 79 60DH W G < 5S- 0 0 166 -3,-2.6 3,-0.1 2,-0.2 -4,-0.0 0.347 117.8-111.9-106.9 9.2 24.1 -16.3 14.2 80 60EH D T < 5 + 0 0 153 -3,-1.9 2,-0.6 -4,-0.3 -5,-0.0 0.865 67.5 148.4 63.9 36.1 26.6 -15.2 11.5 81 60FH K E < +P 76 0D 37 -5,-1.5 -5,-4.4 2,-0.0 -1,-0.2 -0.949 6.3 139.7-107.5 121.7 25.1 -11.7 11.5 82 60GH N E -P 75 0D 119 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.1 -0.576 29.5-172.7-153.2 78.7 27.5 -8.7 10.7 83 60HH F - 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