==== 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 05-MAY-08 2ZO3 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR 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) . 12557.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 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 26.5 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 . 3 1.0 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 . 31 10.8 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 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 1BL A 0 0 126 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -56.3 13.6 21.0 20.1 2 1AL D > + 0 0 70 144,-0.1 3,-1.3 2,-0.0 145,-0.1 0.261 360.0 138.1-106.6 13.7 10.3 19.6 18.7 3 1 L a T 3 + 0 0 32 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.179 63.6 17.5 -57.3 150.7 11.2 16.0 19.5 4 2 L G T 3 S+ 0 0 0 141,-2.7 236,-1.8 1,-0.2 2,-0.6 0.576 90.8 114.4 72.9 7.5 8.5 13.7 20.9 5 3 L L < - 0 0 32 -3,-1.3 -1,-0.2 140,-0.3 234,-0.1 -0.959 60.4-143.0-111.3 112.1 5.5 15.8 19.9 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.4 -0.617 6.0-141.5 -83.4 131.9 3.5 13.9 17.3 7 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.837 102.9 44.2 -53.1 -38.2 1.9 15.9 14.4 8 6 L L T 3 5S+ 0 0 30 133,-0.4 31,-0.1 30,-0.3 133,-0.0 0.488 131.1 17.3 -91.5 1.2 -1.3 13.9 14.4 9 7 L F T X>>S+ 0 0 14 -3,-1.4 5,-2.5 29,-0.1 3,-1.5 0.435 127.2 26.8-133.3 -89.9 -1.6 13.9 18.2 10 8 L E G >45S+ 0 0 32 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.861 120.4 54.6 -52.0 -40.3 0.2 16.3 20.6 11 9 L K G 34> S+ 0 0 51 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.412 85.5 102.6-130.6 7.9 -4.3 4.1 25.0 19 14CL E H 3> S+ 0 0 14 -3,-0.5 4,-2.1 1,-0.3 3,-0.5 0.839 78.2 64.8 -62.0 -27.4 -1.8 6.9 26.1 20 14DL R H 3> S+ 0 0 36 -4,-0.4 4,-3.1 1,-0.2 -1,-0.3 0.881 91.0 63.6 -66.5 -28.3 -3.9 7.5 29.1 21 14EL E H <> S+ 0 0 44 -3,-1.2 4,-1.0 2,-0.2 -1,-0.2 0.900 104.8 48.2 -53.1 -40.1 -3.1 4.0 30.4 22 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.0 -3,-0.5 4,-0.5 0.971 111.2 48.9 -63.7 -52.4 0.5 5.2 30.5 23 14GL L H >< S+ 0 0 102 -4,-2.1 3,-1.7 1,-0.3 -2,-0.2 0.917 106.9 56.0 -55.2 -43.6 -0.4 8.4 32.4 24 14HL E H 3< S+ 0 0 144 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.795 103.1 55.0 -67.3 -21.3 -2.4 6.6 34.9 25 14IL S H << S+ 0 0 15 -3,-1.0 2,-1.7 -4,-1.0 -1,-0.3 0.566 83.4 86.3 -84.9 -7.1 0.5 4.4 35.9 26 14JL Y << 0 0 28 -3,-1.7 -1,-0.2 -4,-0.5 136,-0.1 -0.588 360.0 360.0 -89.6 74.4 2.8 7.4 36.6 27 14KL I 0 0 169 -2,-1.7 -2,-0.1 0, 0.0 -3,-0.1 -0.599 360.0 360.0 -86.4 360.0 1.4 7.5 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 122.2 4.5 -7.9 19.1 30 17 H V B +A 220 0A 8 190,-2.4 190,-1.9 1,-0.2 143,-0.1 -0.825 360.0 6.1-105.6 140.6 2.3 -10.5 20.7 31 18 H E S S+ 0 0 127 141,-0.5 -1,-0.2 -2,-0.4 187,-0.2 0.776 101.9 121.8 64.7 31.2 -1.1 -9.6 22.3 32 19 H G - 0 0 22 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.156 55.9-122.1 -97.0-163.2 -0.8 -6.1 21.1 33 20 H S E -B 183 0B 80 150,-2.0 150,-3.0 -2,-0.1 2,-0.1 -0.901 35.4 -77.6-136.0 166.7 -3.1 -4.1 18.8 34 21 H D E -B 182 0B 110 -2,-0.3 148,-0.2 148,-0.2 147,-0.1 -0.469 52.4-116.6 -60.5 135.4 -2.9 -2.2 15.5 35 22 H A - 0 0 6 146,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.338 25.1-115.9 -66.7 152.0 -1.2 1.1 15.8 36 23 H E > - 0 0 65 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.553 48.1 -81.6 -76.3 157.6 -3.2 4.3 15.0 37 24 H I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.460 116.0 3.9 -62.4 133.6 -1.9 6.3 12.0 38 25 H G T 3 S+ 0 0 13 104,-0.1 -30,-0.3 -2,-0.1 -1,-0.3 0.578 91.4 127.9 66.2 13.8 1.0 8.5 13.0 39 26 H M S < S+ 0 0 10 -3,-1.9 -2,-0.1 1,-0.3 -23,-0.1 0.777 83.9 22.2 -69.1 -26.1 0.9 7.1 16.6 40 27 H S S > S+ 0 0 11 -4,-0.3 3,-2.5 102,-0.1 -1,-0.3 -0.500 70.0 165.9-138.3 66.6 4.7 6.3 16.4 41 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.3 0, 0.0 51,-0.1 0.513 75.3 61.6 -73.7 -2.1 6.2 8.6 13.8 42 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.440 76.5 121.0 -92.1 -5.1 9.7 7.8 15.0 43 30 H Q E < -J 59 0C 2 -3,-2.5 49,-0.9 16,-0.2 50,-0.4 -0.346 43.9-169.5 -63.1 134.1 9.3 4.1 14.2 44 31 H V E -JK 58 91C 0 14,-2.4 14,-1.2 47,-0.2 2,-0.5 -0.955 14.0-146.5-125.0 140.3 11.8 3.0 11.7 45 32 H M E -JK 57 90C 0 45,-2.5 45,-2.4 -2,-0.4 2,-0.6 -0.930 10.2-146.0-103.4 126.4 11.9 -0.4 9.8 46 33 H L E -JK 56 89C 3 10,-3.5 9,-3.4 -2,-0.5 10,-1.5 -0.851 25.6-169.3 -87.7 125.2 15.4 -1.8 9.1 47 34 H F E -JK 54 88C 0 41,-2.5 41,-2.0 -2,-0.6 2,-0.3 -0.946 18.0-134.2-126.9 124.5 15.0 -3.5 5.7 48 35 H R E > -JK 53 87C 76 5,-3.6 5,-1.0 -2,-0.5 39,-0.2 -0.607 10.3-143.9 -84.5 141.7 17.4 -5.9 4.1 49 36 H K T 5S+ 0 0 78 37,-2.2 3,-0.4 -2,-0.3 -1,-0.1 0.916 80.2 51.0 -66.8 -43.9 18.1 -5.2 0.3 50 36AH S T 5S+ 0 0 82 1,-0.5 -1,-0.2 36,-0.4 2,-0.1 -0.889 121.0 19.3-149.7 114.2 18.4 -8.8 -0.8 51 37 H P T 5S- 0 0 84 0, 0.0 2,-0.8 0, 0.0 -1,-0.5 0.546 102.5-124.6 -74.6 145.4 16.3 -10.7 -0.1 52 38 H Q T 5 + 0 0 67 -3,-0.4 2,-0.3 -2,-0.1 231,-0.3 -0.405 58.8 138.3 -56.7 98.3 13.9 -7.8 0.6 53 39 H E E < -J 48 0C 63 -5,-1.0 -5,-3.6 -2,-0.8 2,-0.2 -0.976 61.0 -92.2-144.9 156.7 12.9 -8.7 4.1 54 40 H L E +J 47 0C 30 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.491 38.9 174.9 -62.3 133.3 12.3 -7.0 7.5 55 41 H L E - 0 0 24 -9,-3.4 2,-0.3 1,-0.5 169,-0.2 0.724 53.4 -41.9-103.1 -53.4 15.5 -7.0 9.5 56 42 H b E -J 46 0C 3 -10,-1.5 -10,-3.5 169,-0.1 -1,-0.5 -0.967 52.7 -92.6-164.1 173.2 14.6 -5.1 12.6 57 43 H G E +J 45 0C 0 169,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.467 41.7 165.5 -89.1 167.9 12.9 -2.2 14.2 58 44 H A E -J 44 0C 0 -14,-1.2 -14,-2.4 -2,-0.2 2,-0.3 -0.918 24.2-121.3-168.3-179.0 14.7 1.1 14.9 59 45 H S E -JL 43 67C 0 8,-2.2 8,-2.8 -2,-0.3 2,-0.6 -0.996 14.5-121.9-145.8 148.8 13.8 4.7 15.8 60 46 H L E + L 0 66C 0 -18,-2.0 86,-2.4 -2,-0.3 6,-0.2 -0.768 29.1 168.7 -88.1 119.4 14.3 8.2 14.5 61 47 H I - 0 0 22 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.548 68.5 -12.7-112.5 -6.5 16.2 10.5 16.8 62 48 H S S S- 0 0 38 3,-1.1 3,-0.2 85,-0.1 -1,-0.2 -0.935 89.9 -74.0-170.0-173.8 16.9 13.4 14.5 63 49 H D S S+ 0 0 76 -2,-0.3 74,-2.2 1,-0.2 72,-0.1 0.717 129.9 22.3 -74.2 -9.9 16.7 14.1 10.8 64 50 H R S S+ 0 0 13 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.444 107.7 79.2-131.5 7.2 19.8 12.1 10.1 65 51 H W E - M 0 132C 5 -3,-0.2 -4,-2.5 67,-0.2 -3,-1.1 -0.980 48.1-172.1-125.8 137.4 20.3 9.6 13.0 66 52 H V E -LM 60 131C 0 65,-2.3 65,-2.5 -2,-0.4 2,-0.4 -0.938 11.8-149.6-124.4 137.1 18.5 6.3 13.7 67 53 H L E +LM 59 130C 0 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.3 -0.864 28.7 147.1-109.7 139.8 18.9 4.3 16.9 68 54 H T E - M 0 129C 0 61,-2.4 61,-2.2 -2,-0.4 2,-0.3 -0.874 49.5 -71.8-153.7-173.4 18.6 0.5 17.0 69 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.3 4,-0.5 -0.709 33.5-134.4 -89.4 141.8 19.9 -2.6 18.8 70 56 H A G >> S+ 0 0 0 -2,-0.3 4,-3.1 1,-0.3 3,-2.0 0.897 103.7 63.1 -60.5 -36.5 23.5 -3.7 18.1 71 57 H H G 34 S+ 0 0 18 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.729 90.9 67.8 -65.0 -14.4 22.5 -7.3 17.6 72 58 H b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.799 116.9 24.4 -68.1 -28.0 20.3 -6.3 14.6 73 59 H L T <4 S+ 0 0 1 -3,-2.0 9,-2.4 -4,-0.5 2,-0.4 0.690 131.1 32.2-108.2 -32.5 23.6 -5.5 12.9 74 60 H L E < +P 81 0D 32 -4,-3.1 -1,-0.3 7,-0.2 7,-0.2 -0.927 56.7 137.8-137.7 112.6 26.2 -7.7 14.6 75 60AH Y E > > -P 80 0D 53 5,-2.8 3,-2.2 -2,-0.4 5,-2.0 -0.590 21.6-175.4-151.1 80.1 25.6 -11.1 16.1 76 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.714 77.5 68.8 -52.6 -35.2 28.4 -13.6 15.2 77 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.731 112.0 36.3 -54.3 -25.3 26.8 -16.7 16.8 78 60DH W G < 5S- 0 0 183 -3,-2.2 3,-0.1 2,-0.1 0, 0.0 0.116 119.8-109.5-110.5 13.3 24.3 -16.5 14.0 79 60EH D T < 5 + 0 0 155 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.870 66.2 155.0 62.1 34.7 26.7 -15.3 11.4 80 60FH K E < +P 75 0D 33 -5,-2.0 -5,-2.8 1,-0.0 -1,-0.2 -0.846 6.1 139.6-102.4 121.5 25.2 -11.8 11.4 81 60GH N E -P 74 0D 122 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.510 27.1-172.1-152.7 78.0 27.4 -8.9 10.3 82 60HH F - 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