==== 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 04-FEB-08 2ZHE . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.BRANDT,B.BAUM,A.HEINE,G.KLEBE . 287 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12928.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 61.3 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 26.5 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 . 19 6.6 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 . 27 9.4 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 0 0 0 1 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 1 3 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 1BL A 0 0 122 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -57.2 13.3 20.6 20.2 2 1AL D > + 0 0 75 144,-0.1 3,-1.3 2,-0.0 145,-0.1 0.246 360.0 140.1 -91.8 8.8 10.1 19.5 18.5 3 1 L a T 3 + 0 0 27 1,-0.2 143,-0.3 143,-0.1 144,-0.1 -0.130 60.2 10.9 -59.4 149.3 10.9 16.0 19.7 4 2 L G T 3 S+ 0 0 0 141,-3.1 236,-1.4 235,-0.2 2,-0.6 0.514 91.8 114.2 68.9 6.9 8.3 13.7 21.0 5 3 L L < - 0 0 31 -3,-1.3 -1,-0.2 140,-0.3 234,-0.1 -0.957 60.3-140.5-111.4 120.2 5.3 15.7 19.9 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.4 -0.660 5.4-142.6 -86.8 127.8 3.2 14.0 17.3 7 5 L P T 3 5S+ 0 0 13 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.872 103.3 45.6 -51.9 -39.3 1.7 16.0 14.4 8 6 L L T 3 5S+ 0 0 31 133,-0.5 31,-0.1 30,-0.3 133,-0.1 0.600 130.4 15.9 -88.9 -2.3 -1.4 13.9 14.4 9 7 L F T X >S+ 0 0 14 -3,-1.4 5,-2.8 29,-0.2 3,-1.2 0.484 128.5 26.5-126.0 -86.5 -1.9 13.9 18.2 10 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.5 3,-0.3 -5,-0.1 0.890 118.5 56.7 -53.5 -45.6 -0.1 16.3 20.6 11 9 L K G 3 > S+ 0 0 56 1,-0.1 3,-1.5 2,-0.1 4,-0.7 0.384 86.0 101.4-127.6 10.9 -4.5 4.1 25.1 19 14CL E H >> S+ 0 0 11 -3,-0.5 4,-1.7 1,-0.3 3,-0.9 0.841 76.9 66.2 -66.2 -25.7 -2.1 6.8 26.2 20 14DL R H 3> S+ 0 0 107 -4,-0.4 4,-2.9 1,-0.2 -1,-0.3 0.831 91.1 65.6 -62.1 -24.0 -4.3 7.5 29.2 21 14EL E H <> S+ 0 0 55 -3,-1.5 4,-0.5 2,-0.2 -1,-0.2 0.839 102.3 46.3 -64.4 -34.1 -3.2 4.0 30.4 22 14FL L H XX S+ 0 0 1 -3,-0.9 3,-1.6 -4,-0.7 4,-0.8 0.979 112.1 50.7 -68.9 -55.6 0.4 5.2 30.7 23 14GL L H >< S+ 0 0 68 -4,-1.7 3,-1.7 1,-0.3 -2,-0.2 0.905 107.5 52.1 -44.8 -54.7 -0.7 8.4 32.6 24 14HL E H 3< S+ 0 0 137 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.734 106.9 55.4 -64.9 -15.2 -2.8 6.5 35.1 25 14IL S H << S+ 0 0 17 -3,-1.6 2,-2.2 -4,-0.5 -1,-0.3 0.598 81.1 87.6 -89.1 -13.7 0.2 4.3 35.8 26 14JL Y << 0 0 29 -3,-1.7 -1,-0.2 -4,-0.8 136,-0.1 -0.458 360.0 360.0 -85.5 65.7 2.4 7.2 36.6 27 14KL I 0 0 169 -2,-2.2 -2,-0.1 -3,-0.0 -3,-0.0 -0.130 360.0 360.0 -66.3 360.0 1.0 6.8 40.1 28 !* 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 29 16 H I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 125.3 4.6 -7.9 19.3 30 17 H V B +A 220 0A 11 190,-4.3 190,-2.2 1,-0.2 143,-0.1 -0.893 360.0 3.0-110.1 137.4 2.3 -10.4 21.0 31 18 H E S S+ 0 0 130 -2,-0.5 -1,-0.2 141,-0.4 187,-0.2 0.875 101.9 127.0 65.3 40.6 -1.1 -9.6 22.4 32 19 H G - 0 0 20 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.348 53.2-117.9-108.5-170.5 -0.7 -6.0 21.1 33 20 H S E -B 183 0B 80 150,-2.6 150,-2.3 -2,-0.2 2,-0.1 -0.886 32.3 -85.2-132.9 159.2 -3.0 -3.9 18.8 34 21 H D E -B 182 0B 108 -2,-0.3 148,-0.3 148,-0.2 2,-0.1 -0.473 52.5-116.0 -59.2 141.2 -2.8 -2.2 15.5 35 22 H A - 0 0 8 146,-3.2 2,-0.1 59,-0.1 -1,-0.1 -0.440 25.0-114.5 -70.5 150.2 -1.2 1.2 15.8 36 23 H E > - 0 0 53 -2,-0.1 3,-1.7 1,-0.1 4,-0.3 -0.508 44.4 -87.4 -74.9 158.6 -3.2 4.3 15.0 37 24 H I T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.513 118.0 12.6 -61.0 130.6 -2.1 6.3 12.0 38 25 H G T 3 S+ 0 0 10 -2,-0.2 -30,-0.3 104,-0.1 -1,-0.3 0.602 92.0 124.0 75.0 14.6 0.6 8.8 13.2 39 26 H M S < S+ 0 0 9 -3,-1.7 -2,-0.1 1,-0.2 3,-0.1 0.853 82.3 21.3 -71.8 -43.0 0.9 6.9 16.5 40 27 H S > + 0 0 16 -4,-0.3 3,-2.6 1,-0.1 -1,-0.2 -0.610 66.8 166.4-129.3 69.1 4.7 6.3 16.3 41 28 H P T 3 S+ 0 0 1 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.633 79.3 56.7 -63.7 -13.7 6.1 8.8 13.9 42 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.8 103,-0.1 2,-0.1 0.444 78.3 119.8 -93.3 -5.1 9.6 8.0 15.1 43 30 H Q E < -J 59 0C 3 -3,-2.6 49,-0.9 16,-0.2 50,-0.4 -0.433 45.7-168.0 -65.5 135.0 9.2 4.3 14.3 44 31 H V E -JK 58 91C 0 14,-1.9 14,-0.6 47,-0.2 2,-0.6 -0.939 14.3-140.1-125.2 143.6 11.7 3.1 11.8 45 32 H M E -JK 57 90C 0 45,-2.0 45,-2.0 -2,-0.4 2,-0.7 -0.927 5.8-149.7-109.6 123.3 12.0 -0.1 9.7 46 33 H L E -JK 56 89C 1 10,-2.8 9,-4.5 -2,-0.6 10,-1.5 -0.802 28.8-173.3 -82.1 113.6 15.4 -1.7 9.2 47 34 H F E -JK 54 88C 1 41,-2.9 41,-2.0 -2,-0.7 2,-0.4 -0.924 21.8-131.7-119.7 133.6 14.9 -3.4 5.8 48 35 H R E > -JK 53 87C 82 5,-4.3 5,-1.5 -2,-0.4 39,-0.2 -0.701 8.7-150.4 -83.3 137.4 17.2 -5.7 3.9 49 36 H K T 5S+ 0 0 32 37,-1.4 3,-0.4 -2,-0.4 -1,-0.1 0.976 79.3 46.8 -63.9 -62.5 17.9 -4.9 0.3 50 36AH S T 5S+ 0 0 98 1,-0.4 -1,-0.3 36,-0.3 2,-0.1 -0.968 124.1 20.8-136.6 115.2 18.4 -8.4 -1.0 51 37 H P T 5S- 0 0 80 0, 0.0 -1,-0.4 0, 0.0 -3,-0.1 0.469 106.4-127.1 -73.3 135.8 16.5 -10.5 -0.2 52 38 H Q T 5 + 0 0 65 -3,-0.4 230,-0.3 -2,-0.1 2,-0.3 -0.291 55.5 138.0 -52.8 115.3 14.1 -7.6 0.5 53 39 H E E < -J 48 0C 63 -5,-1.5 -5,-4.3 -2,-0.1 2,-0.0 -0.977 60.8 -92.3-164.4 146.4 13.0 -8.2 4.1 54 40 H L E +J 47 0C 32 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.425 38.4 176.6 -58.8 136.3 12.3 -6.6 7.4 55 41 H L E - 0 0 25 -9,-4.5 2,-0.3 1,-0.4 -8,-0.2 0.684 52.6 -41.2-109.6 -38.7 15.5 -6.8 9.5 56 42 H b E -J 46 0C 1 -10,-1.5 -10,-2.8 169,-0.1 -1,-0.4 -0.982 55.1 -88.5-175.8 169.5 14.6 -4.9 12.7 57 43 H G E +J 45 0C 2 169,-4.3 12,-0.4 -2,-0.3 2,-0.3 -0.374 44.9 159.0 -86.3 174.7 12.9 -2.1 14.4 58 44 H A E -J 44 0C 0 -14,-0.6 -14,-1.9 10,-0.1 2,-0.3 -0.957 24.6-120.2 179.6-177.9 14.7 1.3 15.0 59 45 H S E -JL 43 67C 0 8,-1.7 8,-2.6 -2,-0.3 2,-0.6 -1.000 12.2-118.9-156.8 154.6 13.8 4.9 15.7 60 46 H L E + L 0 66C 0 -18,-1.8 86,-2.2 -2,-0.3 6,-0.2 -0.790 33.7 158.8 -92.4 117.8 14.1 8.5 14.6 61 47 H I S S- 0 0 25 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.496 72.6 -1.6-115.1 -8.8 15.9 10.7 17.0 62 48 H S S S- 0 0 35 3,-1.0 3,-0.4 85,-0.1 -1,-0.4 -0.932 87.0 -87.3-167.6 169.3 16.9 13.5 14.6 63 49 H D S S+ 0 0 52 -2,-0.3 74,-2.1 1,-0.2 3,-0.1 0.531 128.5 26.5 -72.0 -0.7 16.5 14.2 10.9 64 50 H R S S+ 0 0 95 72,-0.2 69,-3.1 1,-0.1 2,-0.4 0.443 109.4 76.2-133.9 -2.7 19.7 12.2 10.2 65 51 H W E - M 0 132C 9 -3,-0.4 -4,-2.4 67,-0.2 -3,-1.0 -0.956 49.7-170.4-125.6 128.8 20.1 9.8 13.1 66 52 H V E -LM 60 131C 0 65,-2.5 65,-2.5 -2,-0.4 2,-0.4 -0.927 13.4-145.3-117.2 141.2 18.3 6.5 13.8 67 53 H L E +LM 59 130C 0 -8,-2.6 -8,-1.7 -2,-0.4 2,-0.3 -0.877 31.1 148.6-106.3 130.6 18.6 4.5 17.0 68 54 H T E - M 0 129C 0 61,-2.2 61,-2.1 -2,-0.4 2,-0.4 -0.887 48.7 -78.7-149.5-178.9 18.5 0.7 17.1 69 55 H A > - 0 0 0 -12,-0.4 3,-2.1 -2,-0.3 4,-0.4 -0.719 34.3-131.1 -88.1 136.3 19.8 -2.4 18.9 70 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.0 1,-0.3 3,-2.0 0.857 103.7 66.8 -55.2 -35.4 23.4 -3.4 18.2 71 57 H H G 34 S+ 0 0 15 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.633 86.5 71.2 -65.9 -10.0 22.4 -7.1 17.6 72 58 H b G <4 S+ 0 0 2 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.750 114.6 23.3 -73.7 -25.6 20.5 -5.9 14.5 73 59 H L T <4 S+ 0 0 0 -3,-2.0 9,-2.0 -4,-0.4 2,-0.3 0.617 131.0 35.0-111.6 -22.9 23.8 -5.3 12.7 74 60 H L E < +P 81 0D 34 -4,-2.0 7,-0.3 7,-0.2 -1,-0.3 -0.885 51.8 136.1-147.8 109.5 26.2 -7.5 14.6 75 60AH Y E > > -P 80 0D 50 5,-3.1 3,-2.6 -2,-0.3 5,-1.7 -0.615 25.1-170.4-148.3 82.0 25.6 -11.0 16.2 76 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 0.781 80.7 68.4 -48.4 -39.7 28.5 -13.3 15.4 77 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.768 110.7 36.4 -50.3 -25.4 26.8 -16.4 16.7 78 60DH W G < 5S- 0 0 175 -3,-2.6 3,-0.1 2,-0.1 -3,-0.0 0.001 118.4-108.6-117.6 26.7 24.4 -16.1 13.8 79 60EH D T < 5 + 0 0 155 -3,-2.4 2,-0.6 1,-0.2 -5,-0.0 0.802 68.0 156.7 45.4 38.9 27.0 -14.9 11.3 80 60FH K E < +P 75 0D 51 -5,-1.7 -5,-3.1 2,-0.0 -1,-0.2 -0.869 6.6 131.7 -97.4 113.7 25.2 -11.5 11.5 81 60GH N E -P 74 0D 111 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.2 -0.542 32.3-166.5-162.3 91.8 27.3 -8.4 10.6 82 60HH F - 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