==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JUN-11 3SI3 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 290 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 61.4 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 26.9 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 . 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 . 18 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.7 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 81 0, 0.0 3,-1.9 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 152.8 15.4 18.9 18.3 2 1BL A T 3 + 0 0 94 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.779 360.0 45.5 -57.5 -27.3 13.4 21.6 20.0 3 1AL D T > S+ 0 0 73 144,-0.0 3,-1.4 2,-0.0 -1,-0.3 0.266 83.8 139.8-103.1 10.1 10.2 19.9 18.7 4 1 L a T < + 0 0 18 -3,-1.9 143,-0.2 1,-0.2 144,-0.1 -0.137 65.4 16.4 -57.4 147.7 11.1 16.3 19.6 5 2 L G T 3 S+ 0 0 0 141,-2.7 237,-2.0 1,-0.2 2,-0.6 0.537 91.6 113.8 72.4 8.0 8.5 14.1 21.0 6 3 L L < - 0 0 28 -3,-1.4 -1,-0.2 140,-0.3 235,-0.1 -0.943 61.8-140.8-112.6 110.5 5.5 16.2 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.3 -0.520 6.1-139.1 -78.8 132.7 3.5 14.3 17.3 8 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.862 104.5 41.8 -53.7 -39.0 2.0 16.2 14.4 9 6 L L T 3 5S+ 0 0 29 133,-0.5 31,-0.1 30,-0.3 -2,-0.1 0.443 130.8 19.0 -93.2 1.3 -1.2 14.2 14.5 10 7 L F T X >S+ 0 0 14 -3,-1.3 5,-2.4 29,-0.1 3,-1.4 0.424 128.1 25.3-130.6 -89.0 -1.6 14.2 18.3 11 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.866 119.9 56.6 -53.4 -41.9 0.2 16.6 20.6 12 9 L K G 3 > S+ 0 0 50 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.399 85.1 101.1-130.4 4.2 -4.3 4.4 25.1 20 14CL E H >> S+ 0 0 13 -3,-0.4 4,-1.9 1,-0.3 3,-0.7 0.835 78.5 66.2 -61.6 -28.0 -1.9 7.2 26.2 21 14DL R H 3> S+ 0 0 131 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.837 91.5 63.1 -61.7 -31.1 -4.1 7.7 29.2 22 14EL E H <> S+ 0 0 40 -3,-1.2 4,-0.8 2,-0.2 -1,-0.2 0.889 104.7 47.0 -57.6 -40.2 -3.1 4.2 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.2 -3,-0.7 4,-0.7 0.964 111.2 49.9 -66.5 -50.3 0.5 5.5 30.6 24 14GL L H >< S+ 0 0 85 -4,-1.9 3,-1.6 1,-0.3 -2,-0.2 0.907 106.4 56.1 -55.8 -44.8 -0.5 8.7 32.5 25 14HL E H 3< S+ 0 0 132 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.752 104.4 53.9 -61.9 -24.2 -2.5 6.7 35.0 26 14IL S H << S+ 0 0 17 -3,-1.2 2,-1.7 -4,-0.8 -1,-0.3 0.609 84.4 90.1 -84.1 -12.8 0.5 4.6 35.9 27 14JL Y << 0 0 26 -3,-1.6 -1,-0.1 -4,-0.7 135,-0.0 -0.618 360.0 360.0 -89.2 83.8 2.7 7.6 36.6 28 14KL I 0 0 174 -2,-1.7 -1,-0.1 0, 0.0 -2,-0.1 0.637 360.0 360.0 -99.0 360.0 1.9 7.8 40.3 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,-0.4 0.000 360.0 360.0 360.0 125.8 4.4 -7.5 19.2 31 17 H V B -A 222 0A 9 191,-2.8 191,-1.4 1,-0.2 143,-0.1 -0.820 360.0 -0.0 -98.9 134.1 2.3 -10.1 21.1 32 18 H E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.782 102.3 122.5 60.5 30.7 -1.1 -9.2 22.5 33 19 H G - 0 0 22 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.185 54.0-120.5 -99.2-160.6 -0.9 -5.6 21.2 34 20 H S E -B 185 0B 81 151,-2.1 151,-2.5 -2,-0.1 2,-0.1 -0.903 35.5 -76.0-138.3 166.0 -3.2 -3.7 18.8 35 21 H D E -B 184 0B 105 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.435 52.8-119.6 -61.5 133.5 -3.0 -1.8 15.5 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.393 25.2-114.2 -66.8 152.6 -1.3 1.5 15.9 37 23 H E > - 0 0 43 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.529 46.4 -82.0 -78.0 157.1 -3.2 4.7 15.0 38 24 H I T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.413 117.5 5.2 -59.0 127.7 -2.0 6.7 12.0 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.623 91.7 127.7 74.2 12.9 0.9 8.9 13.1 40 26 H M S < S+ 0 0 8 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.814 83.3 22.2 -71.6 -30.1 0.9 7.3 16.6 41 27 H S S > S+ 0 0 13 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.576 70.2 166.1-136.8 68.3 4.6 6.6 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.585 75.7 60.1 -72.3 -7.9 6.1 8.9 13.9 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.446 77.5 120.6 -89.7 -3.7 9.7 8.2 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.396 44.0-169.5 -67.8 134.5 9.3 4.5 14.2 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.954 15.6-144.4-124.6 143.0 11.8 3.2 11.7 46 32 H M E -JK 58 91C 0 45,-2.6 45,-2.5 -2,-0.4 2,-0.6 -0.949 10.5-146.4-103.1 123.6 12.0 -0.0 9.8 47 33 H L E -JK 57 90C 0 10,-2.9 9,-3.0 -2,-0.5 10,-1.2 -0.824 26.2-165.6 -84.9 123.5 15.5 -1.5 9.2 48 34 H F E -JK 55 89C 0 41,-3.0 41,-2.2 -2,-0.6 2,-0.3 -0.947 18.1-132.9-124.5 126.4 15.1 -3.2 5.8 49 35 H R E > -JK 54 88C 85 5,-2.8 5,-0.9 -2,-0.5 39,-0.2 -0.568 12.2-147.4 -73.7 136.1 17.5 -5.7 4.1 50 36 H K T 5S+ 0 0 37 37,-2.4 3,-0.3 1,-0.3 -1,-0.1 0.915 78.6 49.0 -72.7 -43.5 18.2 -4.8 0.5 51 36AH S T 5S+ 0 0 102 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.912 121.4 19.5-151.0 117.8 18.6 -8.4 -0.8 52 37 H P T 5S- 0 0 76 0, 0.0 2,-0.5 0, 0.0 -1,-0.5 0.605 103.2-124.6 -72.9 152.0 16.6 -10.3 -0.2 53 38 H Q T 5 + 0 0 50 -3,-0.3 2,-0.3 -2,-0.1 231,-0.3 -0.502 57.3 131.8 -66.1 114.4 14.1 -7.5 0.6 54 39 H E E < -J 49 0C 69 -5,-0.9 -5,-2.8 -2,-0.5 2,-0.3 -0.990 61.8 -88.5-161.1 158.0 12.9 -8.2 4.2 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.559 38.0 173.4 -70.6 132.2 12.3 -6.7 7.6 56 41 H L E - 0 0 27 -9,-3.0 2,-0.3 1,-0.4 170,-0.2 0.753 55.1 -41.4-104.3 -39.9 15.4 -6.8 9.8 57 42 H b E -J 47 0C 2 -10,-1.2 -10,-2.9 170,-0.1 -1,-0.4 -0.973 53.8 -93.2-173.7 167.3 14.6 -4.8 12.8 58 43 H G E +J 46 0C 1 170,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.474 40.3 166.7 -88.0 173.4 12.9 -1.8 14.3 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.923 24.3-119.7-171.7 178.8 14.7 1.5 15.1 60 45 H S E -JL 44 68C 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.6 -0.990 14.7-121.2-142.7 150.2 13.8 5.1 15.9 61 46 H L E + L 0 67C 0 -18,-2.0 86,-2.3 -2,-0.3 6,-0.2 -0.789 30.4 167.3 -90.6 120.9 14.3 8.6 14.5 62 47 H I - 0 0 15 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.542 68.8 -8.9-112.0 -10.5 16.2 10.9 16.8 63 48 H S S S- 0 0 30 3,-1.1 -1,-0.3 85,-0.1 3,-0.1 -0.922 86.5 -81.3-164.3-175.3 17.0 13.8 14.5 64 49 H D S S+ 0 0 76 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.632 129.5 27.9 -74.5 -6.2 16.8 14.4 10.7 65 50 H R S S+ 0 0 69 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.441 108.8 75.7-129.6 -7.9 20.0 12.6 10.2 66 51 H W E - M 0 133C 8 67,-0.2 -4,-2.5 -3,-0.1 -3,-1.1 -0.946 47.7-172.4-126.5 133.8 20.3 10.0 13.0 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.5 -2,-0.4 2,-0.4 -0.964 13.0-149.4-122.9 135.0 18.6 6.7 13.7 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.2 -2,-0.4 2,-0.2 -0.853 28.5 146.7-106.5 136.9 18.9 4.6 16.9 69 54 H T E - M 0 130C 0 61,-2.6 61,-2.1 -2,-0.4 2,-0.4 -0.845 49.6 -73.9-149.3-175.8 18.7 0.8 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.2 4,-0.4 -0.737 33.7-133.2 -85.1 139.3 20.0 -2.2 18.9 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.2 3,-2.0 0.871 105.4 63.7 -56.0 -39.0 23.6 -3.3 18.2 72 57 H H G 34 S+ 0 0 13 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.671 90.2 66.9 -65.7 -14.9 22.4 -6.9 17.8 73 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.718 118.0 24.0 -70.1 -21.5 20.3 -5.8 14.8 74 59 H L T <4 S+ 0 0 1 -3,-2.0 9,-2.4 -4,-0.4 2,-0.4 0.713 129.8 32.6-114.0 -32.4 23.6 -5.1 13.0 75 60 H L E < +P 82 0D 28 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.953 54.8 138.1-138.1 114.0 26.2 -7.3 14.7 76 60AH Y E > > -P 81 0D 51 5,-2.9 3,-2.0 -2,-0.4 5,-1.8 -0.554 22.3-173.4-153.5 84.2 25.7 -10.7 16.2 77 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.764 79.9 67.7 -50.2 -36.8 28.5 -13.1 15.3 78 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.800 110.6 37.4 -57.8 -26.7 26.9 -16.2 16.9 79 60DH W G < 5S- 0 0 180 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.077 119.1-109.5-107.0 19.8 24.3 -16.0 14.1 80 60EH D T < 5 + 0 0 157 -3,-2.2 2,-0.6 1,-0.2 -5,-0.0 0.849 68.5 151.6 54.6 37.2 26.8 -14.9 11.4 81 60FH K E < +P 76 0D 42 -5,-1.8 -5,-2.9 2,-0.0 -1,-0.2 -0.888 6.0 138.7-104.4 122.3 25.3 -11.4 11.4 82 60GH N E -P 75 0D 122 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.522 28.8-168.9-159.8 82.3 27.5 -8.5 10.5 83 60HH F - 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