==== 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 13-FEB-08 2ZI2 . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 287 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12990.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 60.3 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 26.8 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 . 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 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.7 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 1 0 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 . 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 0 132 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.6 13.3 20.9 20.1 2 1AL D > + 0 0 71 144,-0.0 3,-1.3 2,-0.0 145,-0.1 0.250 360.0 139.7-100.9 4.9 10.1 19.4 18.8 3 1 L a T 3 + 0 0 33 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.144 62.9 17.7 -59.3 149.1 10.9 15.8 19.7 4 2 L G T 3 S+ 0 0 0 141,-2.8 237,-2.2 1,-0.2 2,-0.6 0.488 90.6 113.4 80.8 0.6 8.3 13.6 21.2 5 3 L L < - 0 0 32 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.954 60.5-143.2-109.6 109.4 5.2 15.7 20.1 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.6 1,-0.1 3,-1.2 -0.595 6.6-140.2 -83.5 134.6 3.3 13.7 17.4 7 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.827 103.2 44.1 -54.7 -35.7 1.7 15.7 14.6 8 6 L L T 3 5S+ 0 0 31 133,-0.4 31,-0.1 30,-0.4 133,-0.0 0.462 130.4 17.4 -92.6 -3.0 -1.5 13.6 14.6 9 7 L F T X>>S+ 0 0 13 -3,-1.2 5,-2.4 29,-0.1 3,-1.9 0.400 127.7 26.4-131.9 -92.4 -1.9 13.6 18.4 10 8 L E G >45S+ 0 0 31 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.843 120.2 54.3 -50.6 -42.2 -0.1 16.0 20.8 11 9 L K G 34> S+ 0 0 46 2,-0.1 3,-1.3 1,-0.1 4,-0.8 0.450 85.6 102.9-132.6 7.3 -4.6 3.8 25.1 19 14CL E H 3> S+ 0 0 15 -3,-0.4 4,-2.0 1,-0.3 3,-0.4 0.807 77.7 66.5 -62.3 -24.4 -2.1 6.5 26.2 20 14DL R H 3> S+ 0 0 119 -4,-0.4 4,-3.0 1,-0.2 -1,-0.3 0.860 89.6 63.9 -67.9 -26.7 -4.2 7.1 29.3 21 14EL E H <> S+ 0 0 44 -3,-1.3 4,-0.8 2,-0.2 -1,-0.2 0.886 104.8 47.7 -57.1 -38.4 -3.4 3.6 30.5 22 14FL L H >X S+ 0 0 0 -4,-0.8 3,-1.4 -3,-0.4 4,-0.5 0.984 111.3 48.6 -66.4 -52.9 0.2 4.9 30.7 23 14GL L H >< S+ 0 0 76 -4,-2.0 3,-1.8 1,-0.3 -2,-0.2 0.909 107.3 56.2 -51.7 -46.5 -0.7 8.1 32.5 24 14HL E H 3< S+ 0 0 135 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.736 104.0 54.4 -64.9 -18.0 -2.8 6.2 35.0 25 14IL S H << S+ 0 0 17 -3,-1.4 2,-1.5 -4,-0.8 -1,-0.3 0.575 83.4 88.3 -88.9 -7.1 0.2 4.0 36.0 26 14JL Y << 0 0 29 -3,-1.8 -1,-0.1 -4,-0.5 136,-0.0 -0.625 360.0 360.0 -90.6 74.5 2.5 7.0 36.8 27 14KL I 0 0 168 -2,-1.5 -1,-0.2 -3,-0.0 -2,-0.0 0.422 360.0 360.0-108.9 360.0 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,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.2 4.2 -8.1 19.2 30 17 H V B +A 221 0A 11 191,-2.4 191,-1.5 1,-0.2 143,-0.1 -0.805 360.0 0.1 -93.5 126.5 2.2 -10.7 21.1 31 18 H E S S+ 0 0 126 141,-0.5 -1,-0.2 -2,-0.4 188,-0.2 0.810 102.6 126.4 67.1 28.2 -1.2 -9.8 22.4 32 19 H G - 0 0 27 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.161 52.3-121.9 -95.5-165.4 -0.9 -6.3 21.1 33 20 H S E -B 184 0B 60 151,-2.6 151,-2.1 -2,-0.1 2,-0.2 -0.914 33.2 -78.7-136.7 169.3 -3.2 -4.3 18.8 34 21 H D E -B 183 0B 108 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.521 52.4-118.6 -65.6 135.3 -3.1 -2.5 15.5 35 22 H A - 0 0 7 147,-2.8 2,-0.2 -2,-0.2 -1,-0.1 -0.329 23.4-115.0 -64.1 151.9 -1.4 0.9 15.8 36 23 H E > - 0 0 43 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.527 47.3 -83.6 -76.0 153.6 -3.4 4.1 15.0 37 24 H I T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.389 116.4 4.5 -58.8 132.4 -2.1 6.1 12.0 38 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.4 2,-0.1 -1,-0.3 0.645 90.7 127.1 67.7 14.0 0.7 8.3 13.2 39 26 H M S < S+ 0 0 6 -3,-2.0 -2,-0.1 1,-0.2 -1,-0.1 0.757 84.6 22.7 -70.6 -24.4 0.7 6.9 16.7 40 27 H S > + 0 0 12 -4,-0.3 3,-2.4 102,-0.1 -1,-0.2 -0.534 69.0 164.9-141.9 64.5 4.4 6.1 16.5 41 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.9 0, 0.0 51,-0.2 0.579 74.8 61.9 -72.8 -4.6 5.9 8.4 13.9 42 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.4 103,-0.1 104,-0.1 0.459 76.2 119.2 -91.6 -6.4 9.5 7.6 15.2 43 30 H Q E < -J 59 0C 3 -3,-2.4 49,-0.8 16,-0.2 50,-0.4 -0.379 45.3-169.2 -66.4 134.7 9.1 3.9 14.4 44 31 H V E -JK 58 91C 0 14,-2.6 14,-1.1 47,-0.2 2,-0.5 -0.962 14.4-145.1-126.6 142.0 11.7 2.8 11.8 45 32 H M E -JK 57 90C 0 45,-2.8 45,-2.6 -2,-0.4 2,-0.5 -0.943 11.2-144.6-106.5 124.2 11.9 -0.5 9.9 46 33 H L E -JK 56 89C 2 10,-3.0 9,-3.5 -2,-0.5 10,-1.4 -0.824 26.6-163.1 -85.1 125.7 15.4 -1.9 9.2 47 34 H F E -JK 54 88C 0 41,-2.9 41,-2.3 -2,-0.5 2,-0.4 -0.958 17.8-135.0-127.6 128.4 15.1 -3.5 5.8 48 35 H R E > -JK 53 87C 83 5,-3.2 5,-1.0 -2,-0.4 39,-0.2 -0.662 11.7-148.8 -77.7 130.1 17.3 -6.0 4.0 49 36 H K E 5S+J 52 0C 70 37,-2.0 3,-0.4 -2,-0.4 -1,-0.1 0.834 78.7 44.6 -71.4 -35.3 18.0 -5.2 0.4 50 36AH S T 5S+ 0 0 104 1,-0.5 -1,-0.3 36,-0.4 2,-0.1 -0.791 122.2 23.2-162.1 115.2 18.3 -8.7 -0.9 51 37 H P T 5S- 0 0 75 0, 0.0 -1,-0.5 0, 0.0 2,-0.5 0.471 106.0-130.5 -72.3 138.4 16.4 -10.8 -0.1 52 38 H Q E 5 +J 49 0C 64 -3,-0.4 231,-0.3 -2,-0.1 2,-0.3 -0.458 55.2 126.0 -69.1 113.0 14.1 -7.8 0.5 53 39 H E E < -J 48 0C 68 -5,-1.0 -5,-3.2 -2,-0.5 2,-0.1 -0.985 64.4 -82.0-162.3 158.7 12.7 -8.4 4.0 54 40 H L E +J 47 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.433 37.5 174.9 -63.1 137.4 12.2 -6.9 7.5 55 41 H L E - 0 0 34 -9,-3.5 2,-0.3 1,-0.5 170,-0.2 0.719 56.6 -38.6-108.2 -39.6 15.3 -7.3 9.6 56 42 H b E -J 46 0C 3 -10,-1.4 -10,-3.0 170,-0.1 -1,-0.5 -0.973 56.3 -93.4-170.7 172.2 14.4 -5.3 12.8 57 43 H G E +J 45 0C 2 170,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.434 39.9 165.8 -96.3 178.2 12.8 -2.3 14.3 58 44 H A E -J 44 0C 0 -14,-1.1 -14,-2.6 -2,-0.2 2,-0.4 -0.914 24.6-117.2-177.5 174.9 14.5 1.0 15.1 59 45 H S E -JL 43 67C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.6 -0.996 13.9-124.0-143.5 148.4 13.7 4.6 16.0 60 46 H L E + L 0 66C 0 -18,-2.4 86,-2.3 -2,-0.4 6,-0.2 -0.752 28.6 168.8 -88.2 120.5 14.2 8.0 14.6 61 47 H I - 0 0 21 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.491 69.0 -10.3-112.8 -7.8 15.9 10.3 17.1 62 48 H S S S- 0 0 37 3,-1.1 -1,-0.2 85,-0.1 3,-0.2 -0.942 88.9 -75.6-167.1-171.3 16.6 13.3 14.8 63 49 H D S S+ 0 0 80 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.655 129.8 21.5 -75.5 -8.1 16.5 14.1 11.0 64 50 H R S S+ 0 0 63 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.420 108.3 79.0-134.3 6.9 19.7 12.1 10.4 65 51 H W E - M 0 132C 17 67,-0.2 -4,-2.3 -3,-0.2 -3,-1.1 -0.974 48.4-171.6-123.5 131.6 20.1 9.5 13.3 66 52 H V E -LM 60 131C 0 65,-2.4 65,-2.5 -2,-0.4 2,-0.4 -0.968 12.9-147.8-120.3 134.9 18.4 6.2 13.8 67 53 H L E +LM 59 130C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.3 -0.819 29.1 149.6-103.0 139.7 18.7 4.1 17.1 68 54 H T E - M 0 129C 0 61,-2.7 61,-2.1 -2,-0.4 2,-0.4 -0.852 47.5 -76.1-151.2-175.2 18.6 0.3 17.1 69 55 H A > - 0 0 0 -12,-0.4 3,-1.2 59,-0.3 4,-0.4 -0.771 32.0-135.4 -87.3 139.1 19.8 -2.8 18.9 70 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.3 3,-2.3 0.876 103.3 63.5 -59.1 -39.3 23.4 -3.9 18.2 71 57 H H G 34 S+ 0 0 17 1,-0.3 -1,-0.3 2,-0.2 177,-0.0 0.676 91.5 66.1 -63.8 -22.5 22.3 -7.5 17.8 72 58 H b G <4 S+ 0 0 3 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.696 117.6 25.5 -62.7 -23.6 20.2 -6.5 14.8 73 59 H L T <4 S+ 0 0 2 -3,-2.3 9,-2.8 -4,-0.4 2,-0.4 0.755 130.2 30.3-112.8 -34.3 23.5 -5.7 13.1 74 60 H L E < +P 81 0D 34 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.973 56.4 139.9-137.1 114.5 26.2 -7.8 14.7 75 60AH Y E > > -P 80 0D 53 5,-3.1 3,-2.0 -2,-0.4 5,-1.7 -0.547 22.2-172.9-153.4 82.4 25.6 -11.3 16.2 76 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.800 80.2 65.9 -51.3 -37.9 28.4 -13.7 15.5 77 60CH P G 3 5S+ 0 0 72 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.829 112.2 37.9 -55.0 -28.9 26.8 -16.9 16.9 78 60DH W G < 5S- 0 0 169 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.149 117.3-112.2-104.0 15.6 24.2 -16.5 14.1 79 60EH D T < 5 + 0 0 156 -3,-2.3 2,-0.5 1,-0.2 -5,-0.0 0.869 66.2 151.9 56.9 35.6 26.7 -15.4 11.5 80 60FH K E < +P 75 0D 45 -5,-1.7 -5,-3.1 -9,-0.0 -1,-0.2 -0.882 5.8 141.0-103.9 124.0 25.1 -11.9 11.4 81 60GH N E -P 74 0D 122 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.557 26.3-172.8-159.2 82.6 27.3 -9.0 10.5 82 60HH F - 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