==== 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 3RMM . 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) . 13109.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 61.7 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 . 19 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.4 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 99 0, 0.0 3,-1.8 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0-119.8 15.0 18.9 18.3 2 1BL A T 3 + 0 0 83 1,-0.3 146,-0.0 146,-0.0 0, 0.0 0.708 360.0 53.7 -64.2 -18.5 12.9 21.3 20.4 3 1AL D T > S+ 0 0 73 144,-0.0 3,-1.3 2,-0.0 -1,-0.3 0.315 81.2 136.2 -97.4 6.3 9.9 19.7 18.8 4 1 L a T < + 0 0 23 -3,-1.8 143,-0.2 1,-0.2 144,-0.1 -0.166 65.4 16.0 -60.4 148.5 10.8 16.1 19.7 5 2 L G T 3 S+ 0 0 0 141,-2.8 237,-1.9 1,-0.2 2,-0.6 0.544 91.2 114.7 74.2 8.5 8.2 13.7 21.1 6 3 L L < - 0 0 29 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.942 61.1-141.4-112.6 109.4 5.2 15.8 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.530 5.7-139.5 -78.7 132.5 3.2 13.9 17.4 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.851 104.0 42.1 -55.4 -37.9 1.7 15.9 14.5 9 6 L L T 3 5S+ 0 0 31 133,-0.4 31,-0.1 30,-0.3 -2,-0.1 0.425 130.8 20.2 -93.6 2.4 -1.5 13.9 14.5 10 7 L F T X >S+ 0 0 14 -3,-1.5 5,-2.4 29,-0.1 3,-1.5 0.408 128.3 24.1-130.2 -90.4 -1.9 13.8 18.3 11 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.870 120.1 57.5 -53.4 -41.3 -0.1 16.2 20.7 12 9 L K G 3 > S+ 0 0 48 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.415 85.1 100.0-130.4 1.7 -4.4 3.9 25.0 20 14CL E H >> S+ 0 0 13 -3,-0.4 4,-2.0 1,-0.3 3,-0.6 0.828 78.8 66.4 -62.4 -27.1 -2.1 6.7 26.2 21 14DL R H 3> S+ 0 0 124 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.854 92.0 62.2 -60.6 -32.8 -4.4 7.2 29.2 22 14EL E H <> S+ 0 0 49 -3,-1.2 4,-0.8 2,-0.2 -1,-0.2 0.882 105.4 47.1 -57.1 -39.2 -3.3 3.7 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.1 -3,-0.6 4,-0.8 0.962 110.8 49.8 -66.9 -50.1 0.2 5.0 30.6 24 14GL L H >< S+ 0 0 76 -4,-2.0 3,-1.4 1,-0.3 -2,-0.2 0.909 107.5 55.2 -57.1 -43.0 -0.8 8.2 32.5 25 14HL E H 3< S+ 0 0 130 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.753 103.9 54.9 -63.9 -24.1 -2.8 6.2 35.0 26 14IL S H << S+ 0 0 16 -3,-1.1 2,-1.8 -4,-0.8 -1,-0.3 0.639 85.7 86.3 -82.3 -15.4 0.3 4.0 35.8 27 14JL Y << 0 0 27 -3,-1.4 -1,-0.2 -4,-0.8 136,-0.1 -0.558 360.0 360.0 -87.4 76.5 2.4 7.1 36.6 28 14KL I 0 0 169 -2,-1.8 -3,-0.1 -3,-0.0 135,-0.1 -0.652 360.0 360.0 -88.3 360.0 1.2 7.3 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 0.000 360.0 360.0 360.0 127.6 4.6 -7.9 19.1 31 17 H V B -A 222 0A 9 191,-2.8 191,-1.4 1,-0.2 143,-0.1 -0.823 360.0 -0.6 -99.0 133.9 2.6 -10.5 20.9 32 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.787 101.9 122.6 61.1 30.8 -0.9 -9.7 22.3 33 19 H G - 0 0 22 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.231 53.7-120.8-100.5-163.2 -0.8 -6.1 21.0 34 20 H S E -B 185 0B 80 151,-2.2 151,-2.4 -2,-0.1 2,-0.2 -0.894 35.2 -75.7-136.4 166.3 -3.1 -4.2 18.7 35 21 H D E -B 184 0B 111 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.435 52.9-118.8 -61.0 132.2 -3.0 -2.3 15.4 36 22 H A - 0 0 7 147,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.339 24.9-114.8 -64.2 153.0 -1.3 1.1 15.8 37 23 H E > - 0 0 48 1,-0.1 3,-1.9 -2,-0.0 4,-0.3 -0.534 47.7 -80.6 -80.2 157.5 -3.3 4.2 14.9 38 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.414 117.4 3.6 -60.2 130.4 -2.2 6.3 12.0 39 25 H G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.641 91.2 129.5 67.6 16.7 0.8 8.5 13.1 40 26 H M S < S+ 0 0 7 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.805 82.9 22.2 -71.0 -28.7 0.8 7.0 16.5 41 27 H S S > S+ 0 0 12 -4,-0.3 3,-2.2 1,-0.1 -1,-0.3 -0.580 70.0 166.8-139.3 69.7 4.5 6.3 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.571 75.9 61.2 -73.6 -6.8 6.0 8.7 13.9 43 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 104,-0.1 0.439 76.9 122.0 -89.8 -5.0 9.5 7.9 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.2 49,-1.0 16,-0.2 50,-0.4 -0.396 42.7-170.7 -61.5 131.1 9.1 4.2 14.2 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.3 47,-0.2 2,-0.5 -0.966 14.7-146.7-125.5 140.0 11.7 3.1 11.7 46 32 H M E -JK 58 91C 0 45,-2.6 45,-2.5 -2,-0.4 2,-0.6 -0.939 10.1-145.7-102.3 124.5 12.0 -0.2 9.8 47 33 H L E -JK 57 90C 2 10,-2.8 9,-3.0 -2,-0.5 10,-1.3 -0.814 25.5-165.1 -84.2 123.0 15.4 -1.6 9.1 48 34 H F E -JK 55 89C 0 41,-2.9 41,-2.2 -2,-0.6 2,-0.3 -0.941 16.6-133.6-122.8 128.8 15.1 -3.3 5.7 49 35 H R E > -JK 54 88C 83 5,-2.9 5,-1.0 -2,-0.4 39,-0.2 -0.599 10.7-147.6 -79.2 137.9 17.5 -5.8 4.1 50 36 H K E 5S+J 53 0C 44 37,-2.3 3,-0.3 1,-0.3 -1,-0.1 0.891 78.1 49.1 -73.4 -43.3 18.2 -5.0 0.5 51 36AH S T 5S+ 0 0 80 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.890 121.6 19.3-153.6 115.7 18.7 -8.6 -0.8 52 37 H P T 5S- 0 0 80 0, 0.0 2,-0.6 0, 0.0 -1,-0.5 0.604 103.3-125.0 -72.4 154.8 16.7 -10.5 -0.1 53 38 H Q E 5 +J 50 0C 59 -3,-0.3 231,-0.3 -2,-0.2 2,-0.3 -0.547 58.0 128.9 -68.8 114.5 14.2 -7.8 0.6 54 39 H E E < -J 49 0C 70 -5,-1.0 -5,-2.9 -2,-0.6 2,-0.3 -0.989 63.9 -82.7-161.6 159.3 13.0 -8.5 4.2 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.520 38.8 174.1 -66.2 130.8 12.4 -7.0 7.6 56 41 H L E - 0 0 27 -9,-3.0 2,-0.3 1,-0.4 170,-0.2 0.746 55.1 -47.2-103.9 -38.2 15.6 -6.9 9.6 57 42 H b E -J 47 0C 1 -10,-1.3 -10,-2.8 170,-0.1 -1,-0.4 -0.980 52.2 -90.7-177.4 170.3 14.6 -5.0 12.7 58 43 H G E +J 46 0C 2 170,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.526 40.6 164.5 -93.3 174.6 12.9 -2.0 14.3 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.4 -2,-0.2 2,-0.3 -0.933 25.0-118.0-172.3 178.8 14.6 1.3 15.1 60 45 H S E -JL 44 68C 0 8,-2.3 8,-2.6 -2,-0.3 2,-0.6 -0.984 14.6-121.8-141.6 152.5 13.7 4.9 15.9 61 46 H L E + L 0 67C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.806 30.2 166.7 -93.1 121.1 14.2 8.4 14.6 62 47 H I - 0 0 20 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.530 69.0 -8.9-112.9 -9.6 15.9 10.7 17.0 63 48 H S S S- 0 0 32 3,-1.1 -1,-0.3 85,-0.1 3,-0.1 -0.934 87.3 -79.5-165.3-177.0 16.8 13.6 14.6 64 49 H D S S+ 0 0 74 -2,-0.3 74,-2.2 1,-0.2 72,-0.1 0.628 129.1 24.8 -72.3 -7.4 16.6 14.3 10.9 65 50 H R S S+ 0 0 63 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.445 108.9 77.6-132.2 -2.4 19.8 12.4 10.3 66 51 H W E - M 0 133C 9 67,-0.2 -4,-2.3 -3,-0.1 -3,-1.1 -0.935 48.0-172.9-123.6 136.0 20.2 9.9 13.2 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.7 -2,-0.4 2,-0.4 -0.976 12.7-148.9-125.7 134.3 18.5 6.6 13.8 68 53 H L E +LM 60 131C 0 -8,-2.6 -8,-2.3 -2,-0.4 2,-0.2 -0.830 28.5 147.8-104.0 138.3 18.8 4.5 17.0 69 54 H T E - M 0 130C 0 61,-2.7 61,-2.2 -2,-0.4 2,-0.4 -0.852 48.9 -74.5-151.2-174.9 18.6 0.7 17.1 70 55 H A > - 0 0 0 -12,-0.4 3,-1.5 -2,-0.2 4,-0.4 -0.749 33.4-132.2 -88.3 139.8 19.9 -2.4 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-1.9 0.872 105.8 63.6 -55.2 -38.6 23.5 -3.5 18.3 72 57 H H G 34 S+ 0 0 13 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.678 89.9 67.8 -67.6 -13.7 22.3 -7.1 17.8 73 58 H b G <4 S+ 0 0 2 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.762 117.4 23.6 -68.4 -25.9 20.3 -5.9 14.8 74 59 H L T <4 S+ 0 0 2 -3,-1.9 9,-2.5 -4,-0.4 2,-0.4 0.720 130.8 33.6-110.0 -32.5 23.6 -5.2 13.0 75 60 H L E < +P 82 0D 31 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.940 56.0 136.7-137.6 111.1 26.1 -7.4 14.8 76 60AH Y E > > -P 81 0D 48 5,-2.8 3,-1.9 -2,-0.4 5,-1.9 -0.569 21.9-175.1-152.7 82.7 25.5 -10.9 16.2 77 60BH P G > 5S+ 0 0 48 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.761 78.8 68.0 -54.0 -32.0 28.2 -13.4 15.4 78 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.822 111.0 36.0 -60.4 -26.9 26.5 -16.4 17.0 79 60DH W G < 5S- 0 0 186 -3,-1.9 3,-0.1 2,-0.1 -3,-0.0 0.086 119.4-108.9-108.4 20.4 23.9 -16.2 14.2 80 60EH D T < 5 + 0 0 155 -3,-1.9 2,-0.6 1,-0.2 -5,-0.0 0.846 67.6 152.3 56.9 37.9 26.4 -15.1 11.5 81 60FH K E < +P 76 0D 41 -5,-1.9 -5,-2.8 2,-0.0 -1,-0.2 -0.890 5.7 141.8-104.2 121.3 25.0 -11.6 11.4 82 60GH N E -P 75 0D 126 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.535 26.2-172.2-156.4 82.0 27.3 -8.7 10.5 83 60HH F - 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