==== 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 20-FEB-08 2ZIQ . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BAUM,A.HEINE,G.KLEBE . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12858.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 61.2 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 . 76 26.3 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 . 21 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.8 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 . 4 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 94 0, 0.0 3,-0.9 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 152.3 15.6 18.6 18.5 2 1BL A T 3 + 0 0 95 1,-0.2 0, 0.0 0, 0.0 0, 0.0 0.857 360.0 38.7 -58.0 -45.0 13.3 21.3 19.8 3 1AL D T > S+ 0 0 65 144,-0.0 3,-1.3 2,-0.0 -1,-0.2 0.155 81.7 141.0 -98.2 7.9 10.1 19.4 18.8 4 1 L a T < + 0 0 20 -3,-0.9 143,-0.2 1,-0.2 144,-0.1 -0.154 65.2 21.1 -55.7 151.1 11.0 15.8 19.6 5 2 L G T 3 S+ 0 0 0 141,-2.9 237,-2.1 1,-0.2 2,-0.6 0.504 91.1 112.0 80.5 -0.5 8.4 13.6 21.1 6 3 L L < - 0 0 34 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.949 60.5-143.3-112.2 108.4 5.3 15.6 19.9 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.7 1,-0.1 3,-1.4 -0.581 6.6-139.6 -81.0 132.5 3.4 13.7 17.3 8 5 L P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.816 102.8 43.1 -53.8 -36.7 1.8 15.7 14.5 9 6 L L T 3 5S+ 0 0 32 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.482 129.9 19.5 -96.2 1.3 -1.4 13.8 14.5 10 7 L F T X >S+ 0 0 12 -3,-1.4 5,-2.8 29,-0.1 3,-1.5 0.431 128.8 24.1-132.4 -89.0 -1.8 13.6 18.3 11 8 L E G > 5S+ 0 0 32 1,-0.3 3,-1.3 3,-0.2 -5,-0.1 0.863 120.9 55.9 -54.2 -39.2 -0.0 16.1 20.7 12 9 L K G 3 - 0 0 7 -2,-0.3 3,-0.5 1,-0.1 4,-0.4 -0.384 35.9 -97.9 -81.0 167.9 -4.5 8.1 21.1 18 14AL K T 3 S+ 0 0 177 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.667 113.6 21.9 -66.1 -17.3 -6.7 5.3 22.3 19 14BL T T >> S+ 0 0 51 2,-0.1 3,-1.1 1,-0.1 4,-0.8 0.455 85.4 102.3-133.2 8.9 -4.5 3.9 25.1 20 14CL E H <> S+ 0 0 13 -3,-0.5 4,-1.9 1,-0.2 3,-0.5 0.803 77.5 66.6 -62.4 -23.9 -2.0 6.6 26.1 21 14DL R H 3> S+ 0 0 124 -4,-0.4 4,-3.0 1,-0.2 -1,-0.2 0.866 89.9 64.2 -66.6 -29.8 -4.1 7.2 29.2 22 14EL E H <> S+ 0 0 44 -3,-1.1 4,-0.7 2,-0.2 -1,-0.2 0.887 104.1 47.7 -53.9 -42.3 -3.2 3.7 30.5 23 14FL L H >X S+ 0 0 0 -4,-0.8 3,-1.3 -3,-0.5 4,-0.7 0.975 111.2 49.2 -65.9 -50.8 0.4 4.9 30.7 24 14GL L H >< S+ 0 0 78 -4,-1.9 3,-1.7 1,-0.3 -2,-0.2 0.923 107.4 55.0 -52.4 -46.1 -0.5 8.1 32.5 25 14HL E H 3< S+ 0 0 137 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.718 103.9 55.8 -65.8 -18.2 -2.6 6.3 35.0 26 14IL S H << S+ 0 0 19 -3,-1.3 2,-1.8 -4,-0.7 -1,-0.3 0.609 84.6 87.5 -85.9 -12.7 0.3 4.0 35.9 27 14JL Y << 0 0 28 -3,-1.7 -1,-0.2 -4,-0.7 136,-0.1 -0.551 360.0 360.0 -87.3 73.2 2.6 7.0 36.7 28 14KL I 0 0 174 -2,-1.8 -3,-0.1 -3,-0.0 135,-0.0 -0.737 360.0 360.0 -91.1 360.0 1.5 7.3 40.4 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,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 122.2 4.4 -8.1 19.2 31 17 H V B -A 222 0A 7 191,-2.6 191,-1.6 1,-0.2 143,-0.1 -0.813 360.0 -0.9 -95.8 125.3 2.3 -10.7 21.0 32 18 H E S S+ 0 0 126 -2,-0.5 -1,-0.2 141,-0.4 188,-0.2 0.800 101.8 124.9 69.7 29.2 -1.1 -9.7 22.4 33 19 H G - 0 0 20 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.169 53.7-119.4 -97.6-165.2 -0.9 -6.2 21.1 34 20 H S E -B 185 0B 78 151,-2.2 151,-2.2 -2,-0.1 2,-0.1 -0.890 34.5 -79.6-131.2 167.1 -3.2 -4.2 18.8 35 21 H D E -B 184 0B 110 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.493 53.4-116.5 -61.0 136.1 -3.0 -2.5 15.5 36 22 H A - 0 0 8 147,-3.3 2,-0.2 -2,-0.1 -1,-0.1 -0.325 24.3-115.3 -66.6 155.6 -1.3 0.9 15.8 37 23 H E > - 0 0 49 1,-0.1 3,-2.0 -2,-0.0 4,-0.3 -0.573 46.8 -83.5 -78.9 154.0 -3.3 4.1 15.0 38 24 H I T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.399 116.2 5.1 -60.1 131.6 -2.1 6.1 12.0 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 104,-0.1 -1,-0.3 0.598 91.5 125.8 71.2 9.7 0.8 8.4 13.1 40 26 H M S < S+ 0 0 6 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.779 84.4 22.7 -68.3 -29.7 0.8 6.9 16.6 41 27 H S > + 0 0 11 -4,-0.3 3,-2.4 102,-0.1 -1,-0.3 -0.591 69.6 164.1-134.7 66.7 4.6 6.0 16.5 42 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.0 0, 0.0 51,-0.2 0.585 75.1 61.4 -76.2 -2.3 6.0 8.4 13.9 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.6 103,-0.1 104,-0.1 0.498 77.3 119.9 -91.9 -6.5 9.6 7.7 15.1 44 30 H Q E < -J 60 0C 2 -3,-2.4 49,-0.9 16,-0.2 50,-0.4 -0.335 44.4-169.5 -64.1 132.1 9.2 3.9 14.2 45 31 H V E -JK 59 92C 0 14,-2.4 14,-1.1 47,-0.2 2,-0.5 -0.957 15.3-145.4-126.3 142.0 11.8 2.8 11.7 46 32 H M E -JK 58 91C 0 45,-2.5 45,-2.8 -2,-0.4 2,-0.5 -0.939 9.9-147.4-107.4 124.2 11.9 -0.5 9.8 47 33 H L E -JK 57 90C 1 10,-3.0 9,-3.6 -2,-0.5 10,-1.4 -0.851 27.7-167.6 -85.0 123.3 15.4 -1.9 9.1 48 34 H F E -JK 55 89C 0 41,-3.0 41,-2.3 -2,-0.5 2,-0.3 -0.946 19.7-125.5-128.9 133.9 15.0 -3.6 5.7 49 35 H R E > -JK 54 88C 81 5,-3.7 5,-0.7 -2,-0.4 39,-0.2 -0.583 10.2-147.8 -78.0 138.8 17.3 -6.0 3.9 50 36 H K T 5S+ 0 0 49 37,-2.2 3,-0.3 1,-0.3 -1,-0.1 0.942 81.8 44.4 -69.9 -49.2 18.3 -5.1 0.3 51 36AH S T 5S+ 0 0 100 1,-0.4 -1,-0.3 36,-0.4 2,-0.1 -0.905 122.8 20.0-150.7 119.1 18.5 -8.7 -1.0 52 37 H P T 5S- 0 0 76 0, 0.0 2,-0.6 0, 0.0 -1,-0.4 0.554 103.2-125.7 -75.7 148.7 16.4 -10.7 -0.3 53 38 H Q T 5 + 0 0 58 -3,-0.3 231,-0.3 -2,-0.1 2,-0.3 -0.445 56.8 127.0 -68.6 111.5 14.0 -7.8 0.5 54 39 H E E < -J 49 0C 73 -5,-0.7 -5,-3.7 -2,-0.6 2,-0.2 -0.992 63.5 -84.3-159.9 162.8 12.8 -8.5 4.0 55 40 H L E +J 48 0C 31 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.507 37.4 173.8 -65.1 135.5 12.3 -7.0 7.5 56 41 H L E - 0 0 33 -9,-3.6 2,-0.3 1,-0.5 170,-0.2 0.734 56.6 -37.4-107.0 -37.1 15.4 -7.3 9.6 57 42 H b E -J 47 0C 4 -10,-1.4 -10,-3.0 170,-0.1 -1,-0.5 -0.970 54.8 -94.8-170.7 168.2 14.5 -5.3 12.7 58 43 H G E +J 46 0C 2 170,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.409 40.7 165.9 -92.4 178.2 12.8 -2.3 14.2 59 44 H A E -J 45 0C 0 -14,-1.1 -14,-2.4 -2,-0.2 2,-0.3 -0.910 24.8-117.5-176.8 175.4 14.6 1.0 15.0 60 45 H S E -JL 44 68C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.6 -0.989 13.8-124.3-141.9 148.5 13.8 4.6 15.9 61 46 H L E + L 0 67C 0 -18,-2.6 86,-2.3 -2,-0.3 6,-0.2 -0.775 28.6 169.3 -87.9 122.2 14.2 8.0 14.5 62 47 H I - 0 0 17 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.486 68.1 -12.0-114.9 -5.7 16.0 10.4 17.0 63 48 H S S S- 0 0 30 3,-1.1 3,-0.3 85,-0.1 -1,-0.2 -0.936 89.6 -73.5-167.4-170.9 16.8 13.3 14.7 64 49 H D S S+ 0 0 82 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.676 130.3 21.9 -71.9 -11.8 16.7 14.1 10.9 65 50 H R S S+ 0 0 57 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.428 108.1 80.2-131.1 5.5 19.8 12.0 10.3 66 51 H W E - M 0 133C 11 -3,-0.3 -4,-2.5 67,-0.2 -3,-1.1 -0.963 47.1-172.6-125.4 137.1 20.2 9.5 13.2 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.8 -2,-0.4 2,-0.4 -0.967 12.6-148.8-124.2 136.9 18.4 6.2 13.8 68 53 H L E +LM 60 131C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.2 -0.863 28.8 149.3-106.0 135.2 18.8 4.1 17.0 69 54 H T E - M 0 130C 0 61,-2.5 61,-2.2 -2,-0.4 2,-0.3 -0.837 48.3 -75.2-148.3-172.5 18.6 0.3 17.0 70 55 H A > - 0 0 0 -12,-0.4 3,-1.2 59,-0.3 4,-0.4 -0.718 33.3-133.2 -87.5 141.2 19.8 -2.8 18.8 71 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.2 3,-1.8 0.866 104.4 63.6 -60.7 -36.0 23.4 -3.9 18.2 72 57 H H G 34 S+ 0 0 17 1,-0.3 -1,-0.2 2,-0.2 177,-0.0 0.684 89.6 68.1 -66.0 -17.7 22.3 -7.5 17.6 73 58 H b G <4 S+ 0 0 2 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.763 117.0 24.5 -64.0 -27.7 20.3 -6.4 14.6 74 59 H L T <4 S+ 0 0 2 -3,-1.8 9,-3.1 -4,-0.4 2,-0.4 0.774 130.0 31.8-108.6 -36.7 23.6 -5.7 12.9 75 60 H L E < +P 82 0D 34 -4,-2.7 -1,-0.3 7,-0.2 7,-0.3 -0.970 56.0 138.8-132.1 116.9 26.2 -7.9 14.6 76 60AH Y E > > -P 81 0D 51 5,-3.6 3,-2.2 -2,-0.4 5,-2.1 -0.527 22.1-173.1-158.4 82.7 25.6 -11.3 16.1 77 60BH P G > 5S+ 0 0 45 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.766 79.9 66.5 -51.0 -37.9 28.4 -13.8 15.4 78 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.827 112.9 36.2 -55.5 -26.1 26.7 -16.9 16.8 79 60DH W G < 5S- 0 0 176 -3,-2.2 3,-0.1 2,-0.1 0, 0.0 0.166 117.9-112.7-108.4 14.9 24.2 -16.5 14.0 80 60EH D T < 5 + 0 0 153 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.863 64.6 155.1 56.0 37.4 26.7 -15.4 11.5 81 60FH K E < +P 76 0D 45 -5,-2.1 -5,-3.6 2,-0.0 -1,-0.2 -0.849 5.2 141.6-101.3 123.7 25.1 -12.0 11.4 82 60GH N E -P 75 0D 125 -2,-0.6 2,-0.3 -7,-0.3 -7,-0.2 -0.609 25.4-172.6-153.5 86.8 27.3 -9.1 10.4 83 60HH F - 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