==== 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 18-JUL-08 3DUX . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 284 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12473.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 59.5 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 . 79 27.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 1 0.4 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 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 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 1 1 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 0 129 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -64.4 13.1 21.1 19.9 2 1AL D > + 0 0 72 144,-0.0 3,-1.3 3,-0.0 145,-0.1 0.117 360.0 145.8-104.2 7.5 9.8 19.5 18.9 3 1 L a T 3 + 0 0 35 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.159 62.8 16.5 -54.1 147.5 10.8 15.9 19.7 4 2 L G T 3 S+ 0 0 0 141,-3.0 235,-2.0 1,-0.2 2,-0.6 0.548 91.3 114.0 75.2 6.4 8.1 13.5 21.1 5 3 L L < - 0 0 32 -3,-1.3 -1,-0.2 140,-0.3 233,-0.1 -0.938 61.1-141.4-109.9 110.8 5.1 15.6 20.1 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.5 -0.597 6.1-139.9 -82.5 132.4 3.1 13.8 17.4 7 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.808 103.9 43.2 -52.1 -37.9 1.6 15.7 14.5 8 6 L L T 3 5S+ 0 0 30 133,-0.5 31,-0.1 30,-0.3 -2,-0.1 0.514 130.7 18.6 -93.1 -0.2 -1.6 13.7 14.6 9 7 L F T X>>S+ 0 0 14 -3,-1.5 5,-2.3 29,-0.1 3,-1.7 0.461 128.1 25.2-131.1 -90.7 -2.0 13.6 18.3 10 8 L E G >45S+ 0 0 32 1,-0.3 3,-1.2 2,-0.2 -5,-0.1 0.828 120.4 56.2 -50.7 -39.5 -0.2 16.1 20.7 11 9 L K G 34> S+ 0 0 42 2,-0.1 3,-1.3 1,-0.1 4,-0.9 0.438 85.0 103.0-134.0 4.3 -4.6 3.8 25.1 19 14CL E H 3> S+ 0 0 13 -3,-0.4 4,-2.2 1,-0.3 3,-0.2 0.814 78.5 65.1 -60.2 -24.6 -2.2 6.6 26.2 20 14DL R H 3> S+ 0 0 42 -4,-0.4 4,-3.1 1,-0.2 -1,-0.3 0.857 91.5 62.7 -70.8 -26.5 -4.4 7.1 29.3 21 14EL E H <> S+ 0 0 44 -3,-1.3 4,-1.0 2,-0.2 -1,-0.2 0.892 105.8 47.1 -52.7 -42.8 -3.5 3.6 30.5 22 14FL L H >X S+ 0 0 0 -4,-0.9 3,-1.0 -3,-0.2 4,-0.7 0.976 111.8 48.7 -65.2 -52.7 0.1 4.9 30.7 23 14GL L H >< S+ 0 0 95 -4,-2.2 3,-2.0 1,-0.3 -2,-0.2 0.952 107.6 55.4 -54.0 -49.3 -0.8 8.1 32.5 24 14HL E H 3< S+ 0 0 135 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.790 103.7 55.5 -56.5 -26.2 -2.9 6.2 35.0 25 14IL S H << S+ 0 0 17 -3,-1.0 2,-1.9 -4,-1.0 -1,-0.3 0.637 81.1 91.8 -81.2 -12.5 0.1 4.0 35.9 26 14JL Y << 0 0 27 -3,-2.0 -1,-0.2 -4,-0.7 136,-0.1 -0.530 360.0 360.0 -84.8 74.7 2.3 7.0 36.7 27 14KL I 0 0 162 -2,-1.9 -2,-0.1 0, 0.0 -3,-0.1 -0.530 360.0 360.0 -90.0 360.0 1.3 6.8 40.4 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,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 126.5 4.3 -8.1 19.2 30 17 H V B -A 219 0A 9 189,-2.8 189,-1.3 1,-0.2 143,-0.1 -0.766 360.0 -2.0 -95.5 133.9 2.2 -10.6 21.1 31 18 H E S S+ 0 0 119 141,-0.5 -1,-0.2 -2,-0.4 186,-0.2 0.800 101.4 125.5 60.9 29.9 -1.3 -9.8 22.3 32 19 H G - 0 0 27 -3,-0.5 2,-0.3 151,-0.1 151,-0.2 -0.046 53.0-119.8 -93.5-157.7 -1.0 -6.2 21.1 33 20 H S E -B 182 0B 60 149,-2.3 149,-2.2 -3,-0.1 2,-0.1 -0.934 33.7 -78.4-144.0 165.1 -3.3 -4.2 18.8 34 21 H D E -B 181 0B 106 -2,-0.3 147,-0.2 147,-0.2 146,-0.1 -0.488 53.0-117.7 -64.9 136.3 -3.1 -2.5 15.5 35 22 H A - 0 0 8 145,-2.8 2,-0.2 -2,-0.1 -1,-0.1 -0.322 23.8-116.2 -67.3 155.1 -1.5 0.9 15.8 36 23 H E > - 0 0 41 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.591 46.2 -84.6 -78.6 154.2 -3.4 4.1 14.9 37 24 H I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.366 116.2 7.1 -58.6 133.8 -2.2 6.1 12.0 38 25 H G T 3 S+ 0 0 11 2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.585 91.5 124.3 71.5 5.4 0.6 8.5 13.2 39 26 H M S < S+ 0 0 7 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.746 84.8 22.0 -67.8 -26.1 0.6 6.9 16.7 40 27 H S > + 0 0 12 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.539 68.7 164.7-141.7 65.7 4.4 6.1 16.5 41 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.0 0, 0.0 51,-0.2 0.534 75.0 62.2 -75.3 -2.1 5.9 8.4 14.0 42 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.7 103,-0.1 104,-0.2 0.478 76.4 120.3 -92.7 -7.5 9.4 7.7 15.3 43 30 H Q E < -J 59 0C 2 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.359 43.3-171.3 -62.9 132.4 9.0 4.0 14.3 44 31 H V E -JK 58 91C 0 14,-2.4 14,-1.2 47,-0.2 2,-0.5 -0.958 15.2-145.8-124.4 145.5 11.6 2.8 11.8 45 32 H M E -JK 57 90C 0 45,-2.4 45,-2.7 -2,-0.4 2,-0.6 -0.967 11.1-143.9-109.4 124.8 11.9 -0.5 9.9 46 33 H L E -JK 56 89C 0 10,-3.0 9,-3.3 -2,-0.5 10,-1.4 -0.817 27.0-164.4 -81.5 120.7 15.4 -1.9 9.3 47 34 H F E -JK 54 88C 0 41,-3.5 41,-3.2 -2,-0.6 7,-0.2 -0.955 15.3-134.4-123.8 124.2 15.0 -3.5 5.8 48 35 H R E > -JK 53 87C 83 5,-3.2 5,-1.0 -2,-0.5 39,-0.2 -0.536 9.0-146.5 -76.0 140.2 17.4 -6.0 4.2 49 36 H K E 5S+J 52 0C 75 37,-2.2 3,-0.4 1,-0.3 -1,-0.1 0.851 79.4 48.4 -78.5 -34.5 18.2 -5.3 0.5 50 36AH S T 5S+ 0 0 103 1,-0.5 -1,-0.3 36,-0.3 2,-0.1 -0.845 121.9 18.9-156.4 116.8 18.6 -8.9 -0.7 51 37 H P T 5S- 0 0 76 0, 0.0 -1,-0.5 0, 0.0 2,-0.3 0.600 103.8-124.7 -77.6 152.8 16.5 -10.8 0.0 52 38 H Q E 5 +J 49 0C 72 -3,-0.4 228,-0.4 -2,-0.1 2,-0.3 -0.415 57.3 124.1 -70.0 119.0 14.0 -8.0 0.7 53 39 H E E < -J 48 0C 72 -5,-1.0 -5,-3.2 -2,-0.3 2,-0.3 -0.979 64.6 -79.4-171.5 159.8 12.7 -8.5 4.2 54 40 H L E +J 47 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.531 39.0 171.6 -67.2 124.2 12.2 -7.0 7.7 55 41 H L E - 0 0 24 -9,-3.3 2,-0.3 1,-0.4 -8,-0.2 0.756 56.2 -37.9 -98.9 -44.6 15.4 -7.2 9.7 56 42 H b E -J 46 0C 3 -10,-1.4 -10,-3.0 168,-0.1 -1,-0.4 -0.977 53.7 -94.5-169.1 168.9 14.5 -5.2 12.8 57 43 H G E +J 45 0C 1 168,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.458 41.0 164.4 -92.1 168.9 12.7 -2.3 14.5 58 44 H A E -J 44 0C 0 -14,-1.2 -14,-2.4 -2,-0.2 2,-0.3 -0.915 24.4-123.5-170.2 177.3 14.5 1.0 15.2 59 45 H S E -JL 43 67C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.5 -0.994 14.9-119.9-143.5 151.0 13.5 4.6 16.0 60 46 H L E + L 0 66C 0 -18,-2.7 86,-2.3 -2,-0.3 6,-0.2 -0.753 29.1 168.9 -88.7 124.4 14.1 8.1 14.7 61 47 H I - 0 0 23 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.524 68.0 -9.1-115.6 -4.5 15.8 10.4 17.1 62 48 H S S S- 0 0 36 3,-1.0 3,-0.4 85,-0.1 -1,-0.3 -0.916 88.7 -77.8-168.1-176.3 16.6 13.4 14.8 63 49 H D S S+ 0 0 78 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.685 129.3 24.5 -73.1 -10.9 16.5 14.1 11.1 64 50 H R S S+ 0 0 19 72,-0.2 69,-2.2 1,-0.0 2,-0.4 0.297 108.2 75.9-128.0 9.5 19.7 12.1 10.5 65 51 H W E - M 0 132C 21 -3,-0.4 -4,-2.4 67,-0.2 -3,-1.0 -0.968 48.8-171.2-128.2 139.5 20.1 9.6 13.3 66 52 H V E -LM 60 131C 0 65,-2.4 65,-2.8 -2,-0.4 2,-0.4 -0.970 13.1-147.0-125.2 140.5 18.3 6.2 14.0 67 53 H L E +LM 59 130C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.3 -0.864 29.8 147.3-108.5 137.7 18.6 4.2 17.2 68 54 H T E - M 0 129C 0 61,-2.5 61,-2.3 -2,-0.4 2,-0.4 -0.850 49.2 -73.3-151.6-172.3 18.4 0.4 17.3 69 55 H A > - 0 0 0 -12,-0.4 3,-1.6 59,-0.3 4,-0.4 -0.779 33.1-134.9 -89.6 137.6 19.7 -2.7 19.0 70 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-2.0 0.839 104.4 64.1 -58.0 -33.7 23.3 -3.7 18.3 71 57 H H G 34 S+ 0 0 15 1,-0.3 -1,-0.3 2,-0.2 154,-0.0 0.703 89.7 67.6 -68.2 -17.3 22.3 -7.3 17.9 72 58 H b G <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.721 116.2 26.2 -65.0 -24.5 20.2 -6.3 14.8 73 59 H L T <4 S+ 0 0 1 -3,-2.0 9,-2.9 -4,-0.4 2,-0.4 0.745 130.4 30.3-110.4 -37.9 23.5 -5.5 13.2 74 60 H L E < +P 81 0D 35 -4,-2.8 -1,-0.3 7,-0.2 7,-0.3 -0.954 57.4 139.6-134.6 114.0 26.1 -7.8 14.8 75 60AH Y E > > -P 80 0D 46 5,-3.4 3,-2.2 -2,-0.4 5,-1.6 -0.547 21.7-173.8-154.2 79.9 25.3 -11.2 16.3 76 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.797 78.6 68.3 -50.9 -34.7 28.0 -13.8 15.5 77 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.836 112.9 35.2 -57.0 -23.9 26.2 -16.8 17.0 78 60DH W G < 5S- 0 0 176 -3,-2.2 3,-0.1 2,-0.1 -3,-0.0 0.204 118.5-109.5-109.6 15.5 23.8 -16.4 14.2 79 60EH D T < 5 + 0 0 157 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.913 66.0 154.2 59.1 41.0 26.4 -15.3 11.6 80 60FH K E < +P 75 0D 36 -5,-1.6 -5,-3.4 2,-0.0 -1,-0.2 -0.915 5.1 139.1-108.1 123.2 24.9 -11.8 11.6 81 60GH N E -P 74 0D 123 -2,-0.6 -7,-0.2 -7,-0.3 2,-0.2 -0.615 26.8-173.3-156.0 86.9 27.2 -8.9 10.6 82 60HH F - 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