==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-APR-11 3RMN . 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) . 13123.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 62.1 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 27.2 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 . 1 0.3 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.1 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 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 1CL E > 0 0 100 0, 0.0 3,-2.0 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0-100.1 14.9 18.4 18.4 2 1BL A T 3 + 0 0 84 1,-0.3 146,-0.0 146,-0.0 0, 0.0 0.672 360.0 52.0 -64.0 -15.4 12.9 20.8 20.5 3 1AL D T > S+ 0 0 73 144,-0.1 3,-1.2 2,-0.0 -1,-0.3 0.285 82.5 136.9-103.5 8.6 9.8 19.3 18.9 4 1 L a T < + 0 0 23 -3,-2.0 143,-0.2 1,-0.2 144,-0.1 -0.167 64.2 16.0 -59.2 146.2 10.7 15.7 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.9 237,-2.1 1,-0.2 2,-0.6 0.574 90.3 115.0 74.7 10.5 8.1 13.3 21.0 6 3 L L < - 0 0 32 -3,-1.2 -1,-0.2 140,-0.3 235,-0.1 -0.957 61.2-139.4-113.5 113.1 5.1 15.3 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.4 -0.560 5.2-139.5 -82.5 132.6 3.1 13.4 17.4 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.844 104.3 41.5 -52.2 -39.9 1.6 15.4 14.5 9 6 L L T 3 5S+ 0 0 30 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.448 130.5 20.5 -94.5 -0.6 -1.6 13.4 14.5 10 7 L F T X>>S+ 0 0 15 -3,-1.4 5,-2.3 29,-0.1 3,-1.6 0.425 128.3 23.8-126.5 -90.3 -2.0 13.3 18.3 11 8 L E G >45S+ 0 0 31 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.858 120.5 56.8 -51.2 -43.1 -0.3 15.8 20.7 12 9 L K G 34> S+ 0 0 40 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.385 84.5 99.3-127.1 6.9 -4.6 3.5 25.0 20 14CL E H 3> S+ 0 0 14 -3,-0.5 4,-2.0 1,-0.3 3,-0.3 0.806 79.2 66.5 -66.0 -25.8 -2.3 6.2 26.2 21 14DL R H 3> S+ 0 0 131 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.845 92.6 60.9 -60.0 -36.0 -4.6 6.7 29.2 22 14EL E H <> S+ 0 0 53 -3,-1.0 4,-0.7 1,-0.2 -1,-0.2 0.891 106.1 47.0 -55.7 -41.8 -3.5 3.2 30.4 23 14FL L H >X S+ 0 0 1 -4,-0.8 3,-0.8 -3,-0.3 4,-0.7 0.935 111.4 49.5 -67.0 -46.4 0.0 4.5 30.6 24 14GL L H >< S+ 0 0 76 -4,-2.0 3,-1.6 1,-0.3 -2,-0.2 0.933 106.9 55.5 -59.6 -45.3 -1.0 7.7 32.5 25 14HL E H 3< S+ 0 0 131 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.727 104.3 54.9 -61.6 -21.4 -3.0 5.7 35.0 26 14IL S H << S+ 0 0 17 -3,-0.8 2,-2.0 -4,-0.7 -1,-0.3 0.630 82.4 90.2 -85.4 -15.9 0.0 3.5 35.8 27 14JL Y << 0 0 28 -3,-1.6 -1,-0.1 -4,-0.7 136,-0.1 -0.541 360.0 360.0 -83.6 77.9 2.2 6.6 36.7 28 14KL I 0 0 158 -2,-2.0 -2,-0.1 0, 0.0 135,-0.1 -0.470 360.0 360.0 -81.7 360.0 1.1 6.5 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 0.000 360.0 360.0 360.0 128.0 4.4 -8.3 19.1 31 17 H V B -A 222 0A 10 191,-2.8 191,-1.4 1,-0.2 143,-0.1 -0.823 360.0 -1.8 -98.3 132.3 2.4 -11.0 20.9 32 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.782 102.0 122.8 61.6 29.7 -1.1 -10.1 22.2 33 19 H G - 0 0 27 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.232 53.5-121.9 -99.4-163.6 -0.9 -6.5 21.0 34 20 H S E -B 185 0B 63 151,-2.2 151,-2.4 -2,-0.1 2,-0.2 -0.878 35.0 -73.2-136.9 170.0 -3.2 -4.6 18.6 35 21 H D E -B 184 0B 108 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.451 53.0-119.7 -62.7 131.8 -3.1 -2.7 15.3 36 22 H A - 0 0 6 147,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.354 25.4-115.4 -64.6 151.7 -1.4 0.7 15.7 37 23 H E > - 0 0 41 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.545 47.2 -80.4 -79.2 157.2 -3.4 3.7 14.9 38 24 H I T 3 S+ 0 0 85 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.387 117.5 4.0 -60.7 130.3 -2.3 5.8 11.9 39 25 H G T 3 S+ 0 0 12 2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.633 91.1 128.9 70.0 15.0 0.6 8.1 13.1 40 26 H M S < S+ 0 0 6 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.802 82.8 22.8 -71.9 -28.1 0.6 6.5 16.6 41 27 H S > + 0 0 12 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.571 69.8 167.0-139.5 68.0 4.4 5.8 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.569 75.9 60.2 -70.7 -7.8 5.8 8.2 13.9 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 104,-0.1 0.436 77.1 120.7 -92.6 -3.6 9.4 7.5 15.1 44 30 H Q E < -J 60 0C 3 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.402 43.4-170.0 -67.4 135.5 9.1 3.8 14.3 45 31 H V E -JK 59 92C 0 14,-2.2 14,-1.3 47,-0.2 2,-0.5 -0.962 14.9-145.0-127.1 141.6 11.6 2.6 11.8 46 32 H M E -JK 58 91C 0 45,-2.4 45,-2.7 -2,-0.4 2,-0.6 -0.951 10.8-144.6-105.7 125.5 11.9 -0.6 9.9 47 33 H L E -JK 57 90C 0 10,-2.7 9,-3.1 -2,-0.5 10,-1.2 -0.804 25.9-164.9 -84.3 123.2 15.4 -2.0 9.2 48 34 H F E -JK 55 89C 0 41,-3.0 41,-2.3 -2,-0.6 2,-0.3 -0.944 16.3-135.3-124.0 128.0 15.1 -3.7 5.8 49 35 H R E > -JK 54 88C 83 5,-2.8 5,-0.9 -2,-0.5 39,-0.2 -0.584 10.7-145.3 -79.2 138.1 17.5 -6.1 4.1 50 36 H K E 5S+J 53 0C 39 37,-2.3 3,-0.3 1,-0.3 -1,-0.1 0.858 79.0 48.7 -72.0 -38.2 18.3 -5.3 0.4 51 36AH S T 5S+ 0 0 93 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.839 119.3 20.2-161.9 118.4 18.6 -9.0 -0.7 52 37 H P T 5S- 0 0 82 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.585 103.4-124.1 -68.4 155.0 16.7 -11.0 -0.1 53 38 H Q E 5 +J 50 0C 58 -3,-0.3 231,-0.4 -2,-0.2 2,-0.3 -0.585 58.6 130.8 -70.7 113.0 14.2 -8.2 0.6 54 39 H E E < -J 49 0C 69 -5,-0.9 -5,-2.8 -2,-0.6 2,-0.3 -0.991 62.9 -86.4-160.1 157.7 13.0 -8.8 4.1 55 40 H L E +J 48 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.533 38.1 174.5 -67.5 129.1 12.3 -7.3 7.6 56 41 H L E - 0 0 18 -9,-3.1 2,-0.3 1,-0.4 170,-0.2 0.800 54.9 -44.1-100.6 -41.2 15.5 -7.3 9.7 57 42 H b E -J 47 0C 4 -10,-1.2 -10,-2.7 170,-0.1 -1,-0.4 -0.971 53.3 -93.7-172.9 171.9 14.5 -5.4 12.8 58 43 H G E +J 46 0C 2 170,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.512 39.7 166.3 -96.6 176.7 12.8 -2.4 14.3 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.2 -2,-0.2 2,-0.3 -0.930 24.8-117.3-172.4 179.5 14.5 0.8 15.1 60 45 H S E -JL 44 68C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.6 -0.987 14.7-121.7-140.5 153.5 13.6 4.4 16.0 61 46 H L E + L 0 67C 0 -18,-2.2 86,-2.3 -2,-0.3 6,-0.2 -0.804 29.8 167.8 -95.1 119.8 14.1 7.9 14.6 62 47 H I - 0 0 21 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.531 68.7 -11.7-111.0 -9.5 15.8 10.3 17.1 63 48 H S S S- 0 0 33 3,-1.1 -1,-0.2 85,-0.1 3,-0.1 -0.931 87.7 -76.7-165.7-173.5 16.6 13.2 14.7 64 49 H D S S+ 0 0 73 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.646 129.3 24.5 -72.9 -9.8 16.5 13.9 11.0 65 50 H R S S+ 0 0 61 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.451 108.8 78.0-131.1 -1.8 19.8 12.0 10.4 66 51 H W E - M 0 133C 10 67,-0.2 -4,-2.1 -3,-0.1 -3,-1.1 -0.930 47.7-173.4-123.0 136.8 20.0 9.4 13.2 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.978 12.7-149.6-126.6 135.0 18.3 6.1 13.9 68 53 H L E +LM 60 131C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.2 -0.857 28.1 148.0-106.2 137.3 18.7 4.0 17.1 69 54 H T E - M 0 130C 0 61,-2.5 61,-2.1 -2,-0.4 2,-0.4 -0.838 49.3 -73.6-148.9-173.6 18.4 0.2 17.2 70 55 H A > - 0 0 0 -12,-0.4 3,-1.5 59,-0.2 4,-0.4 -0.747 34.3-133.0 -87.4 138.3 19.7 -2.9 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.9 1,-0.3 3,-1.9 0.873 104.8 64.0 -57.2 -36.9 23.3 -3.9 18.3 72 57 H H G 34 S+ 0 0 17 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.683 90.0 66.8 -67.5 -13.5 22.2 -7.5 17.8 73 58 H b G <4 S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.740 117.4 25.3 -71.0 -23.4 20.2 -6.4 14.8 74 59 H L T <4 S+ 0 0 1 -3,-1.9 9,-2.5 -4,-0.4 2,-0.4 0.732 130.7 32.4-108.7 -36.0 23.5 -5.6 13.1 75 60 H L E < +P 82 0D 32 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.958 57.1 137.9-134.7 115.5 26.0 -7.8 14.8 76 60AH Y E > > -P 81 0D 48 5,-3.1 3,-2.1 -2,-0.4 5,-1.7 -0.519 21.5-174.7-156.0 81.3 25.4 -11.3 16.2 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.765 79.5 68.6 -52.5 -34.5 28.1 -13.8 15.4 78 60CH P G 3 5S+ 0 0 71 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.806 111.1 35.4 -58.3 -26.1 26.3 -16.8 16.9 79 60DH W G < 5S- 0 0 182 -3,-2.1 3,-0.1 2,-0.1 -3,-0.0 0.101 118.6-108.8-109.4 19.4 23.8 -16.5 14.0 80 60EH D T < 5 + 0 0 157 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.860 68.3 152.3 56.5 38.6 26.4 -15.5 11.4 81 60FH K E < +P 76 0D 45 -5,-1.7 -5,-3.1 2,-0.0 -1,-0.2 -0.898 6.0 140.1-105.0 120.6 25.0 -12.0 11.4 82 60GH N E -P 75 0D 127 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.530 28.5-169.1-156.8 82.5 27.3 -9.1 10.6 83 60HH F - 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