==== 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 16-JUN-11 3SHC . 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) . 12864.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 61.0 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 . 1 0.3 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.7 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 98 0, 0.0 3,-1.5 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 -8.2 14.9 17.8 18.5 2 1BL A T 3 + 0 0 93 1,-0.3 0, 0.0 0, 0.0 0, 0.0 0.803 360.0 41.2 -62.0 -26.9 13.2 20.8 20.1 3 1AL D T > S+ 0 0 70 144,-0.0 3,-1.2 2,-0.0 -1,-0.3 0.245 89.5 140.2-104.2 10.7 10.0 19.3 18.8 4 1 L a T < + 0 0 18 -3,-1.5 143,-0.2 1,-0.2 144,-0.1 -0.156 62.9 16.9 -60.6 146.5 10.9 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 0.545 91.3 113.9 75.4 7.5 8.3 13.3 21.1 6 3 L L < - 0 0 32 -3,-1.2 -1,-0.2 140,-0.3 235,-0.1 -0.944 61.9-139.4-113.1 111.7 5.2 15.4 20.0 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.3 -0.537 5.1-140.9 -79.4 130.0 3.2 13.6 17.4 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.846 103.9 42.8 -52.2 -38.9 1.8 15.6 14.5 9 6 L L T 3 5S+ 0 0 30 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.473 130.3 18.3 -94.4 -0.5 -1.5 13.5 14.6 10 7 L F T X>>S+ 0 0 15 -3,-1.3 5,-2.6 29,-0.1 3,-1.3 0.447 128.5 26.1-127.6 -86.1 -1.9 13.5 18.4 11 8 L E G >45S+ 0 0 32 1,-0.3 3,-1.0 3,-0.2 -5,-0.1 0.844 120.0 56.1 -53.4 -40.8 -0.1 15.9 20.7 12 9 L K G 34> S+ 0 0 48 2,-0.1 3,-1.2 1,-0.1 4,-0.8 0.414 85.8 100.2-128.7 4.3 -4.4 3.6 25.1 20 14CL E H 3> S+ 0 0 12 -3,-0.4 4,-2.0 1,-0.3 3,-0.5 0.829 78.7 66.0 -65.6 -26.7 -2.1 6.4 26.3 21 14DL R H 3> S+ 0 0 136 -4,-0.4 4,-2.7 1,-0.2 -1,-0.3 0.858 92.4 61.7 -59.7 -33.5 -4.4 6.9 29.2 22 14EL E H <> S+ 0 0 51 -3,-1.2 4,-0.9 2,-0.2 -1,-0.2 0.885 105.4 47.5 -58.5 -38.7 -3.4 3.4 30.4 23 14FL L H >X S+ 0 0 0 -4,-0.8 3,-0.9 -3,-0.5 4,-0.7 0.959 111.4 49.4 -66.0 -49.8 0.2 4.7 30.7 24 14GL L H >< S+ 0 0 97 -4,-2.0 3,-1.3 1,-0.3 -2,-0.2 0.895 107.4 54.9 -57.3 -43.2 -0.7 7.9 32.5 25 14HL E H 3< S+ 0 0 132 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.779 104.2 55.7 -64.6 -22.3 -2.9 5.9 35.0 26 14IL S H << S+ 0 0 17 -3,-0.9 2,-1.8 -4,-0.9 -1,-0.3 0.628 84.3 85.7 -84.8 -13.3 0.2 3.8 35.8 27 14JL Y << 0 0 27 -3,-1.3 -1,-0.2 -4,-0.7 136,-0.1 -0.529 360.0 360.0 -86.3 74.4 2.3 6.8 36.7 28 14KL I 0 0 169 -2,-1.8 -2,-0.1 -3,-0.0 -3,-0.1 -0.393 360.0 360.0 -86.2 360.0 1.1 6.8 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 127.8 4.4 -8.3 19.2 31 17 H V B -A 222 0A 12 191,-2.8 191,-1.3 1,-0.2 143,-0.1 -0.810 360.0 -1.0 -97.7 132.4 2.3 -10.9 21.1 32 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.804 101.5 125.0 63.1 32.1 -1.1 -10.0 22.4 33 19 H G - 0 0 22 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.121 53.3-118.0 -99.7-157.7 -0.9 -6.4 21.1 34 20 H S E -B 185 0B 79 151,-2.2 151,-2.5 -2,-0.1 2,-0.1 -0.929 34.9 -79.2-140.8 162.6 -3.2 -4.4 18.9 35 21 H D E -B 184 0B 114 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.431 51.9-118.4 -60.2 133.0 -3.1 -2.6 15.5 36 22 H A - 0 0 6 147,-3.0 2,-0.2 -2,-0.1 -1,-0.1 -0.384 24.8-117.7 -64.7 150.8 -1.4 0.7 15.8 37 23 H E > - 0 0 40 1,-0.1 3,-1.8 -2,-0.1 4,-0.3 -0.565 46.4 -81.3 -79.6 156.7 -3.4 3.8 15.0 38 24 H I T 3 S+ 0 0 82 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.401 116.2 4.9 -59.9 130.2 -2.1 5.9 12.0 39 25 H G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.615 91.7 125.5 73.1 11.0 0.7 8.2 13.1 40 26 H M S < S+ 0 0 8 -3,-1.8 -2,-0.1 1,-0.3 -33,-0.1 0.798 83.7 23.4 -74.4 -26.9 0.7 6.7 16.6 41 27 H S > + 0 0 12 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.534 69.0 164.6-136.2 67.6 4.4 5.9 16.5 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 51,-0.2 0.601 75.4 60.6 -72.4 -7.0 5.9 8.2 13.9 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.2 103,-0.1 2,-0.1 0.456 77.3 120.0 -88.2 -5.4 9.5 7.5 15.2 44 30 H Q E < -J 60 0C 3 -3,-2.4 49,-0.9 16,-0.2 50,-0.4 -0.406 44.5-169.9 -68.1 131.7 9.1 3.8 14.4 45 31 H V E -JK 59 92C 0 14,-2.2 14,-1.2 47,-0.2 2,-0.5 -0.950 14.7-145.7-123.0 141.5 11.7 2.6 11.9 46 32 H M E -JK 58 91C 0 45,-2.5 45,-2.9 -2,-0.4 2,-0.6 -0.945 10.1-145.8-104.6 127.1 11.9 -0.7 10.0 47 33 H L E -JK 57 90C 1 10,-2.9 9,-3.2 -2,-0.5 10,-1.2 -0.841 25.1-165.7 -87.1 124.4 15.3 -2.1 9.2 48 34 H F E -JK 55 89C 0 41,-2.8 41,-2.4 -2,-0.6 2,-0.3 -0.945 16.6-135.8-126.2 126.7 14.9 -3.8 5.9 49 35 H R E > -JK 54 88C 80 5,-3.0 5,-1.1 -2,-0.5 39,-0.2 -0.660 9.7-149.3 -82.2 133.6 17.3 -6.3 4.3 50 36 H K T 5S+ 0 0 44 37,-2.3 3,-0.2 -2,-0.3 -1,-0.1 0.919 77.3 52.6 -70.2 -44.9 18.0 -5.6 0.6 51 36AH S T 5S+ 0 0 82 1,-0.4 -1,-0.3 36,-0.4 2,-0.2 -0.923 121.1 17.4-148.1 116.6 18.6 -9.2 -0.5 52 37 H P T 5S- 0 0 80 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.642 104.1-122.9 -70.2 158.5 16.6 -11.1 0.1 53 38 H Q T 5 + 0 0 47 -3,-0.2 232,-0.3 -2,-0.2 2,-0.3 -0.585 58.5 130.5 -71.0 113.0 14.0 -8.4 0.8 54 39 H E E < -J 49 0C 69 -5,-1.1 -5,-3.0 -2,-0.6 2,-0.3 -0.992 62.9 -90.1-159.4 157.8 12.8 -9.0 4.4 55 40 H L E +J 48 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.551 37.7 175.9 -69.1 133.3 12.2 -7.3 7.7 56 41 H L E - 0 0 25 -9,-3.2 2,-0.3 1,-0.4 170,-0.2 0.796 54.8 -40.7-102.2 -44.1 15.4 -7.4 9.8 57 42 H b E -J 47 0C 4 -10,-1.2 -10,-2.9 170,-0.1 -1,-0.4 -0.959 53.9 -97.5-170.7 169.8 14.5 -5.5 13.0 58 43 H G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.494 39.4 166.6 -96.6 177.8 12.8 -2.4 14.4 59 44 H A E -J 45 0C 0 -14,-1.2 -14,-2.2 -2,-0.2 2,-0.3 -0.923 25.2-115.6-173.7-179.9 14.6 0.8 15.2 60 45 H S E -JL 44 68C 0 8,-2.2 8,-2.8 -2,-0.3 2,-0.6 -0.996 14.4-122.5-144.2 150.3 13.7 4.4 16.1 61 46 H L E + L 0 67C 0 -18,-2.2 86,-2.2 -2,-0.3 6,-0.2 -0.768 29.5 168.5 -92.1 118.8 14.1 7.9 14.6 62 47 H I - 0 0 15 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.560 69.1 -9.7-110.3 -10.3 15.9 10.2 17.0 63 48 H S S S- 0 0 31 3,-1.1 3,-0.4 85,-0.1 -1,-0.3 -0.937 87.9 -78.7-165.0-177.3 16.7 13.1 14.6 64 49 H D S S+ 0 0 75 -2,-0.3 74,-2.6 1,-0.2 72,-0.1 0.678 129.4 25.5 -68.6 -11.5 16.5 13.8 10.9 65 50 H R S S+ 0 0 61 72,-0.2 69,-2.8 1,-0.1 2,-0.4 0.416 108.8 75.8-130.1 0.6 19.7 11.9 10.3 66 51 H W E - M 0 133C 10 -3,-0.4 -4,-2.4 67,-0.2 -3,-1.1 -0.961 48.1-172.0-127.2 135.0 20.1 9.3 13.2 67 52 H V E -LM 61 132C 0 65,-2.4 65,-2.3 -2,-0.4 2,-0.4 -0.974 12.4-149.3-124.5 134.3 18.4 6.0 13.9 68 53 H L E +LM 60 131C 0 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.2 -0.849 28.8 148.0-104.9 137.5 18.7 4.0 17.1 69 54 H T E - M 0 130C 0 61,-2.5 61,-2.2 -2,-0.4 2,-0.4 -0.854 49.0 -71.9-150.9-174.8 18.5 0.2 17.2 70 55 H A > - 0 0 0 -12,-0.4 3,-1.6 -2,-0.2 4,-0.4 -0.724 33.7-134.2 -88.0 137.1 19.8 -2.9 19.0 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.6 1,-0.3 3,-2.0 0.881 103.9 62.9 -53.8 -39.7 23.4 -3.9 18.4 72 57 H H G 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.646 90.2 68.3 -69.1 -11.8 22.4 -7.6 17.9 73 58 H b G <4 S+ 0 0 2 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.758 116.3 24.1 -69.8 -26.3 20.3 -6.6 14.9 74 59 H L T <4 S+ 0 0 1 -3,-2.0 9,-2.6 -4,-0.4 2,-0.4 0.723 130.5 34.4-109.7 -33.6 23.5 -5.8 13.0 75 60 H L E < +P 82 0D 36 -4,-2.6 -1,-0.3 7,-0.2 7,-0.2 -0.948 56.4 137.7-136.5 111.7 26.1 -7.9 14.7 76 60AH Y E > > -P 81 0D 50 5,-2.9 3,-2.0 -2,-0.4 5,-2.0 -0.557 22.1-174.2-152.5 82.9 25.6 -11.3 16.2 77 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.770 79.0 70.2 -51.2 -36.9 28.4 -13.8 15.5 78 60CH P G 3 5S+ 0 0 68 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.847 112.3 32.5 -53.1 -31.6 26.7 -16.9 17.0 79 60DH W G < 5S- 0 0 177 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.065 118.1-109.0-108.9 22.7 24.3 -16.7 14.0 80 60EH D T < 5 + 0 0 157 -3,-2.3 2,-0.6 1,-0.2 -5,-0.0 0.805 66.6 154.6 55.4 32.3 26.8 -15.4 11.5 81 60FH K E < +P 76 0D 47 -5,-2.0 -5,-2.9 1,-0.1 -1,-0.2 -0.820 4.5 140.2 -94.4 122.7 25.1 -12.0 11.5 82 60GH N E -P 75 0D 126 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.451 28.7-168.3-158.7 77.6 27.4 -9.1 10.6 83 60HH F - 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