==== 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 21-JAN-08 2ZGB . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 285 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12739.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 60.4 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 . 77 27.0 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 . 19 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.8 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 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 . 4 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 0 133 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -0.8 13.4 20.9 20.2 2 1AL D > + 0 0 75 144,-0.1 3,-1.2 3,-0.0 145,-0.1 0.204 360.0 139.7-108.8 6.8 10.1 19.5 18.8 3 1 L a T 3 + 0 0 36 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.127 60.8 19.0 -56.6 152.7 10.8 16.0 19.6 4 2 L G T 3 S+ 0 0 0 141,-3.0 235,-2.1 1,-0.2 2,-0.6 0.521 89.4 113.6 71.8 6.8 8.2 13.6 21.0 5 3 L L < - 0 0 32 -3,-1.2 -1,-0.2 140,-0.3 233,-0.1 -0.953 61.2-142.5-108.7 110.5 5.2 15.7 20.0 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.5 -0.611 6.9-138.0 -83.2 132.5 3.3 13.8 17.3 7 5 L P T 3 5S+ 0 0 19 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.784 104.1 42.7 -50.4 -37.6 1.7 15.8 14.4 8 6 L L T 3 5S+ 0 0 35 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.421 129.7 19.7 -94.6 -1.3 -1.5 13.8 14.6 9 7 L F T X >S+ 0 0 14 -3,-1.5 5,-2.5 29,-0.1 3,-1.8 0.394 128.9 23.3-132.2 -91.9 -1.9 13.7 18.3 10 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.840 120.9 56.6 -51.6 -39.8 -0.1 16.2 20.7 11 9 L K G 3 > S+ 0 0 48 2,-0.1 3,-1.3 1,-0.1 4,-0.9 0.454 86.3 101.3-127.6 5.0 -4.5 3.8 25.1 19 14CL E H 3> S+ 0 0 12 -3,-0.3 4,-2.0 1,-0.3 3,-0.3 0.825 77.8 66.0 -62.4 -25.2 -2.1 6.6 26.2 20 14DL R H 3> S+ 0 0 123 -4,-0.4 4,-2.8 1,-0.2 -1,-0.3 0.865 92.1 62.5 -63.4 -29.9 -4.3 7.2 29.2 21 14EL E H <> S+ 0 0 43 -3,-1.3 4,-1.1 2,-0.2 -1,-0.2 0.898 104.6 47.5 -54.6 -43.7 -3.3 3.7 30.4 22 14FL L H >X S+ 0 0 1 -4,-0.9 3,-0.9 -3,-0.3 4,-0.7 0.961 111.3 49.4 -64.8 -48.1 0.3 5.0 30.6 23 14GL L H >< S+ 0 0 72 -4,-2.0 3,-1.7 1,-0.3 -2,-0.2 0.927 107.4 54.9 -58.4 -43.1 -0.7 8.1 32.5 24 14HL E H 3< S+ 0 0 131 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.773 103.5 56.1 -62.7 -23.7 -2.7 6.2 35.0 25 14IL S H << S+ 0 0 17 -4,-1.1 2,-1.8 -3,-0.9 -1,-0.3 0.601 84.3 87.6 -81.3 -12.0 0.3 4.0 35.8 26 14JL Y << 0 0 27 -3,-1.7 -1,-0.2 -4,-0.7 136,-0.1 -0.526 360.0 360.0 -88.0 72.8 2.4 7.0 36.7 27 14KL I 0 0 168 -2,-1.8 -2,-0.1 0, 0.0 -1,-0.0 0.405 360.0 360.0 -92.2 360.0 1.3 7.1 40.3 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 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.6 4.5 -8.0 19.1 30 17 H V B -A 219 0A 5 189,-2.9 189,-1.3 1,-0.2 143,-0.1 -0.825 360.0 -3.8-100.7 128.1 2.4 -10.7 21.0 31 18 H E S S+ 0 0 113 141,-0.5 -1,-0.2 -2,-0.5 186,-0.2 0.805 100.4 126.8 63.3 34.9 -1.0 -9.7 22.2 32 19 H G - 0 0 21 -3,-0.4 2,-0.3 151,-0.1 151,-0.2 -0.059 53.6-115.3 -96.0-156.2 -0.8 -6.1 21.1 33 20 H S E -B 182 0B 80 149,-2.1 149,-2.4 -3,-0.1 2,-0.2 -0.910 34.5 -82.0-137.1 163.6 -3.1 -4.1 18.8 34 21 H D E -B 181 0B 110 -2,-0.3 147,-0.2 147,-0.2 146,-0.1 -0.521 52.8-114.6 -64.7 136.8 -3.0 -2.4 15.5 35 22 H A - 0 0 8 145,-3.0 2,-0.2 -2,-0.2 -1,-0.1 -0.327 24.0-117.3 -63.2 149.6 -1.3 1.0 15.7 36 23 H E > - 0 0 48 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.530 47.5 -83.4 -75.0 154.4 -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 -0.377 116.5 5.8 -61.2 133.1 -2.1 6.1 12.0 38 25 H G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.655 91.3 127.4 71.8 10.2 0.7 8.4 13.1 39 26 H M S < S+ 0 0 11 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.775 83.5 22.2 -69.2 -27.9 0.7 6.9 16.6 40 27 H S > + 0 0 11 -4,-0.3 3,-2.3 102,-0.1 -1,-0.3 -0.543 69.9 166.5-136.8 66.4 4.5 6.2 16.5 41 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.8 0, 0.0 51,-0.2 0.584 75.6 61.1 -74.7 -4.4 6.0 8.5 13.9 42 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.5 103,-0.1 104,-0.1 0.487 77.2 122.1 -89.7 -3.7 9.5 7.8 15.1 43 30 H Q E < -J 59 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.398 43.5-168.2 -67.6 133.6 9.1 4.1 14.3 44 31 H V E -JK 58 91C 0 14,-2.5 14,-1.1 47,-0.2 2,-0.5 -0.948 14.2-146.1-124.9 140.8 11.7 2.9 11.8 45 32 H M E -JK 57 90C 0 45,-2.4 45,-2.5 -2,-0.4 2,-0.5 -0.957 10.9-146.0-104.1 124.5 11.9 -0.4 9.8 46 33 H L E -JK 56 89C 2 10,-3.0 9,-3.5 -2,-0.5 10,-1.3 -0.815 26.6-164.9 -83.7 125.6 15.4 -1.9 9.2 47 34 H F E -JK 54 88C 0 41,-2.8 41,-2.2 -2,-0.5 2,-0.2 -0.978 18.8-132.5-127.6 126.9 15.1 -3.5 5.8 48 35 H R E > -JK 53 87C 84 5,-3.1 5,-0.8 -2,-0.4 39,-0.2 -0.537 12.7-147.7 -73.1 133.8 17.4 -6.0 4.1 49 36 H K E 5S+J 52 0C 55 37,-1.9 3,-0.4 1,-0.3 -1,-0.1 0.808 79.8 42.6 -73.7 -29.9 18.2 -5.1 0.5 50 36AH S T 5S+ 0 0 100 1,-0.6 -1,-0.3 36,-0.3 2,-0.1 -0.779 123.6 22.7-166.9 110.3 18.4 -8.6 -0.9 51 37 H P T 5S- 0 0 84 0, 0.0 -1,-0.6 0, 0.0 2,-0.5 0.526 104.1-130.0 -71.0 140.6 16.4 -10.7 -0.1 52 38 H Q E 5 +J 49 0C 73 -3,-0.4 229,-0.3 -2,-0.1 2,-0.3 -0.487 54.3 131.8 -66.2 117.8 14.1 -7.8 0.7 53 39 H E E < -J 48 0C 66 -5,-0.8 -5,-3.1 -2,-0.5 2,-0.3 -0.979 62.2 -84.4-159.5 162.7 12.9 -8.5 4.2 54 40 H L E +J 47 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.558 37.9 175.0 -70.9 133.3 12.4 -7.0 7.6 55 41 H L E - 0 0 31 -9,-3.5 2,-0.3 1,-0.4 168,-0.2 0.766 55.9 -42.9-103.2 -36.4 15.5 -7.1 9.7 56 42 H b E -J 46 0C 2 -10,-1.3 -10,-3.0 168,-0.1 -1,-0.4 -0.983 54.4 -90.7-174.0 169.6 14.5 -5.2 12.8 57 43 H G E +J 45 0C 2 168,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.445 40.6 167.1 -93.8 177.9 12.8 -2.2 14.3 58 44 H A E -J 44 0C 0 -14,-1.1 -14,-2.5 -2,-0.2 2,-0.4 -0.959 24.0-121.3-176.0 174.4 14.5 1.1 15.1 59 45 H S E -JL 43 67C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.995 15.5-121.8-141.4 147.8 13.6 4.7 16.0 60 46 H L E + L 0 66C 0 -18,-2.5 86,-2.2 -2,-0.4 6,-0.2 -0.761 29.6 168.2 -88.1 122.9 14.1 8.2 14.6 61 47 H I - 0 0 23 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.514 68.3 -7.5-115.0 -7.4 15.9 10.5 16.9 62 48 H S S S- 0 0 36 3,-1.2 -1,-0.3 85,-0.1 3,-0.2 -0.936 88.0 -80.2-166.4-178.9 16.7 13.4 14.6 63 49 H D S S+ 0 0 75 -2,-0.3 74,-2.5 1,-0.2 3,-0.1 0.666 130.0 23.8 -75.1 -4.4 16.5 14.1 10.9 64 50 H R S S+ 0 0 16 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.430 108.3 77.9-133.1 6.3 19.7 12.2 10.3 65 51 H W E - M 0 132C 4 -3,-0.2 -4,-2.5 67,-0.2 -3,-1.2 -0.968 48.8-171.9-121.4 137.6 20.1 9.7 13.2 66 52 H V E -LM 60 131C 0 65,-2.3 65,-2.7 -2,-0.4 2,-0.4 -0.970 12.5-148.6-124.2 134.5 18.4 6.4 13.8 67 53 H L E +LM 59 130C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.842 29.0 148.2-104.1 138.2 18.7 4.3 17.0 68 54 H T E - M 0 129C 0 61,-2.6 61,-2.2 -2,-0.4 2,-0.4 -0.834 48.9 -72.8-150.3-173.2 18.6 0.5 17.1 69 55 H A > - 0 0 0 -12,-0.4 3,-1.5 59,-0.3 4,-0.4 -0.753 32.8-135.6 -86.0 134.6 19.8 -2.6 18.9 70 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.8 1,-0.3 3,-2.2 0.859 105.0 64.6 -54.6 -37.4 23.5 -3.6 18.2 71 57 H H G 34 S+ 0 0 14 1,-0.3 -1,-0.3 2,-0.2 154,-0.0 0.698 90.0 66.7 -68.4 -13.4 22.3 -7.2 17.8 72 58 H b G <4 S+ 0 0 2 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.751 116.3 25.3 -69.6 -27.2 20.3 -6.1 14.8 73 59 H L T <4 S+ 0 0 2 -3,-2.2 9,-2.6 -4,-0.4 2,-0.4 0.684 130.7 31.5-107.5 -31.9 23.6 -5.3 13.0 74 60 H L E < +P 81 0D 31 -4,-2.8 -1,-0.3 7,-0.2 7,-0.2 -0.935 56.6 138.3-138.5 111.9 26.1 -7.6 14.7 75 60AH Y E > > -P 80 0D 50 5,-2.9 3,-2.4 -2,-0.4 5,-1.9 -0.539 22.0-173.8-154.0 82.1 25.4 -11.1 16.2 76 60BH P G > 5S+ 0 0 48 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.767 78.5 68.5 -53.8 -34.5 28.1 -13.6 15.4 77 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.827 112.3 35.4 -54.7 -24.3 26.3 -16.6 16.9 78 60DH W G < 5S- 0 0 175 -3,-2.4 3,-0.1 2,-0.1 -4,-0.0 0.198 119.0-111.1-112.6 17.2 23.9 -16.3 14.0 79 60EH D T < 5 + 0 0 156 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.822 65.5 154.5 54.2 41.7 26.5 -15.1 11.5 80 60FH K E < +P 75 0D 39 -5,-1.9 -5,-2.9 2,-0.0 -1,-0.2 -0.861 5.7 140.0-101.6 126.8 25.0 -11.7 11.5 81 60GH N E -P 74 0D 122 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.545 27.2-171.5-158.8 85.8 27.3 -8.8 10.5 82 60HH F - 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