==== 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 10-JAN-08 2ZFQ . COMPND 2 MOLECULE: THROMBIN LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.BRANDT,B.BAUM,A.HEINE,G.KLEBE . 288 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12995.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 60.1 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 . 75 26.0 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 . 32 11.1 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 . 4 1.4 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 4 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 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 0 122 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -76.7 13.5 20.1 20.2 2 1AL D > + 0 0 62 144,-0.0 3,-1.4 3,-0.0 145,-0.1 -0.041 360.0 144.4-102.4 14.0 9.9 19.6 18.9 3 1 L a T 3 + 0 0 25 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.169 55.5 18.5 -54.4 146.7 10.8 16.0 19.7 4 2 L G T 3 S+ 0 0 0 141,-2.8 237,-2.0 1,-0.2 2,-0.6 0.554 91.7 114.2 73.2 5.9 8.2 13.7 21.1 5 3 L L < - 0 0 38 -3,-1.4 -1,-0.2 140,-0.3 235,-0.1 -0.957 60.3-142.9-108.5 113.3 5.2 15.8 20.0 6 4 L R > > - 0 0 0 -2,-0.6 5,-2.4 1,-0.1 3,-1.5 -0.658 6.4-140.3 -87.2 131.4 3.3 13.9 17.4 7 5 L P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.839 103.1 43.2 -52.3 -37.3 1.7 16.0 14.5 8 6 L L T 3 5S+ 0 0 29 133,-0.4 31,-0.1 30,-0.3 -2,-0.0 0.499 130.7 17.9 -94.8 4.7 -1.5 13.9 14.5 9 7 L F T X >S+ 0 0 13 -3,-1.5 5,-2.4 29,-0.1 3,-1.8 0.412 128.1 26.1-132.7 -88.5 -1.9 13.8 18.3 10 8 L E G > 5S+ 0 0 32 1,-0.3 3,-1.6 3,-0.2 -5,-0.1 0.862 120.5 54.6 -50.7 -44.9 -0.1 16.2 20.7 11 9 L K G 3 - 0 0 7 -2,-0.4 3,-0.6 1,-0.1 4,-0.4 -0.317 37.2 -97.9 -77.3 170.4 -4.6 8.2 21.1 17 14AL K T 3 S+ 0 0 173 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.676 113.3 23.4 -69.5 -16.4 -6.8 5.4 22.3 18 14BL T T >> S+ 0 0 52 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.431 85.4 101.2-133.2 13.9 -4.6 4.0 25.1 19 14CL E H <> S+ 0 0 12 -3,-0.6 4,-1.9 1,-0.2 3,-0.3 0.811 78.3 66.0 -65.1 -25.3 -2.2 6.7 26.2 20 14DL R H 3> S+ 0 0 115 -4,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.847 91.2 63.1 -67.7 -29.0 -4.4 7.3 29.2 21 14EL E H <> S+ 0 0 51 -3,-1.0 4,-1.0 2,-0.2 -1,-0.2 0.891 105.0 46.8 -55.8 -42.0 -3.4 3.8 30.4 22 14FL L H >X S+ 0 0 0 -4,-0.8 3,-1.3 -3,-0.3 4,-0.6 0.977 111.1 50.5 -65.1 -51.7 0.2 5.0 30.7 23 14GL L H >< S+ 0 0 78 -4,-1.9 3,-1.5 1,-0.3 -2,-0.2 0.907 107.0 54.8 -48.7 -47.9 -0.8 8.2 32.5 24 14HL E H 3< S+ 0 0 126 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.774 103.6 55.8 -65.3 -21.2 -2.8 6.3 35.0 25 14IL S H << S+ 0 0 14 -3,-1.3 2,-1.9 -4,-1.0 -1,-0.3 0.568 79.3 93.8 -83.4 -12.3 0.2 4.1 35.9 26 14JL Y << 0 0 32 -3,-1.5 -1,-0.2 -4,-0.6 136,-0.1 -0.534 360.0 360.0 -87.3 71.1 2.3 7.2 36.7 27 14KL I 0 0 162 -2,-1.9 -1,-0.2 0, 0.0 -2,-0.1 0.798 360.0 360.0 -75.6 360.0 1.3 6.8 40.4 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 0.000 360.0 360.0 360.0 124.5 4.4 -7.9 19.1 30 17 H V B -A 221 0A 6 191,-2.9 191,-1.6 1,-0.2 143,-0.1 -0.860 360.0 -2.6-102.5 124.7 2.3 -10.5 21.0 31 18 H E S S+ 0 0 113 -2,-0.5 -1,-0.2 141,-0.4 188,-0.2 0.776 101.7 123.5 68.1 33.3 -1.2 -9.7 22.3 32 19 H G - 0 0 21 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.145 54.7-118.9 -99.5-160.4 -1.0 -6.1 21.1 33 20 H S E -B 184 0B 74 151,-2.4 151,-2.0 -2,-0.1 2,-0.2 -0.891 35.4 -78.1-138.9 168.5 -3.3 -4.1 18.8 34 21 H D E -B 183 0B 113 -2,-0.3 149,-0.3 149,-0.2 148,-0.1 -0.533 53.2-117.0 -67.0 138.7 -3.0 -2.4 15.5 35 22 H A - 0 0 7 147,-3.3 2,-0.2 -2,-0.2 -1,-0.1 -0.347 25.0-114.5 -66.6 153.6 -1.4 1.1 15.8 36 23 H E > - 0 0 53 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.542 46.7 -84.3 -78.0 155.6 -3.3 4.2 15.0 37 24 H I T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.431 116.0 6.1 -61.7 132.9 -2.1 6.3 12.0 38 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.585 92.0 124.9 71.6 10.5 0.7 8.6 13.2 39 26 H M S < S+ 0 0 7 -3,-1.9 -2,-0.1 1,-0.2 -23,-0.1 0.758 84.3 22.5 -71.3 -26.1 0.7 7.1 16.7 40 27 H S > + 0 0 11 -4,-0.3 3,-2.6 102,-0.1 -1,-0.2 -0.543 68.8 164.1-139.8 66.9 4.5 6.3 16.5 41 28 H P T 3 S+ 0 0 3 0, 0.0 103,-2.0 0, 0.0 51,-0.2 0.581 75.0 61.5 -75.1 -2.5 6.0 8.6 13.9 42 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.460 77.3 121.1 -91.0 -5.3 9.5 7.8 15.2 43 30 H Q E < -J 59 0C 2 -3,-2.6 49,-0.8 16,-0.2 50,-0.4 -0.410 44.2-169.5 -67.2 130.5 9.1 4.1 14.3 44 31 H V E -JK 58 91C 0 14,-2.4 14,-1.0 -2,-0.2 2,-0.5 -0.943 15.6-148.7-122.3 142.9 11.7 3.0 11.8 45 32 H M E -JK 57 90C 0 45,-2.4 45,-2.4 -2,-0.4 2,-0.6 -0.947 9.6-149.8-107.6 122.0 11.9 -0.3 9.8 46 33 H L E -JK 56 89C 0 10,-2.5 9,-2.8 -2,-0.5 10,-1.6 -0.880 25.1-165.2 -92.1 123.9 15.4 -1.5 9.1 47 34 H F E -JK 54 88C 0 41,-2.9 41,-2.2 -2,-0.6 2,-0.3 -0.928 19.5-128.0-123.3 126.1 15.0 -3.4 5.7 48 35 H R E - K 0 87C 86 5,-2.5 5,-0.5 -2,-0.4 39,-0.2 -0.599 13.0-148.6 -73.1 128.4 17.4 -5.8 4.0 49 36 H K S S+ 0 0 67 37,-1.8 3,-0.3 -2,-0.3 -1,-0.1 0.909 80.0 48.1 -64.8 -43.2 18.1 -4.8 0.4 50 36AH S S S+ 0 0 106 1,-0.5 -1,-0.2 36,-0.4 2,-0.1 -0.883 122.4 19.2-151.0 115.7 18.5 -8.4 -0.9 51 37 H P S S- 0 0 78 0, 0.0 2,-0.9 0, 0.0 -1,-0.5 0.567 102.5-130.4 -74.5 148.0 16.5 -10.5 -0.2 52 38 H Q + 0 0 72 -3,-0.3 232,-0.4 -2,-0.1 2,-0.3 -0.613 55.0 126.2 -76.6 103.1 14.1 -7.7 0.6 53 39 H E - 0 0 79 -2,-0.9 -5,-2.5 -5,-0.5 2,-0.2 -0.943 65.5 -77.7-149.3 165.1 12.6 -8.5 4.1 54 40 H L E +J 47 0C 35 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.498 40.7 174.5 -66.1 131.7 12.1 -6.9 7.5 55 41 H L E - 0 0 28 -9,-2.8 2,-0.3 1,-0.4 170,-0.2 0.783 55.5 -42.8 -99.1 -51.3 15.4 -7.0 9.6 56 42 H b E -J 46 0C 4 -10,-1.6 -10,-2.5 170,-0.1 -1,-0.4 -0.955 54.1 -96.1-164.7 173.3 14.5 -5.1 12.8 57 43 H G E +J 45 0C 2 170,-3.9 12,-0.4 -2,-0.3 2,-0.3 -0.432 40.0 165.5 -96.2 179.3 12.8 -2.1 14.3 58 44 H A E -J 44 0C 0 -14,-1.0 -14,-2.4 -2,-0.2 2,-0.3 -0.894 24.8-114.7-177.6 179.4 14.5 1.2 15.1 59 45 H S E -JL 43 67C 0 8,-1.9 8,-2.6 -2,-0.3 2,-0.6 -0.989 13.9-125.0-144.8 147.3 13.7 4.8 16.0 60 46 H L E + L 0 66C 0 -18,-2.1 86,-2.3 -2,-0.3 6,-0.2 -0.754 27.9 169.0 -90.6 119.6 14.2 8.3 14.6 61 47 H I - 0 0 23 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.550 69.4 -9.6-112.7 -3.1 15.9 10.5 17.1 62 48 H S S S- 0 0 41 3,-1.0 3,-0.3 85,-0.1 -1,-0.2 -0.955 88.6 -77.5-171.1-177.2 16.7 13.5 14.7 63 49 H D S S+ 0 0 72 -2,-0.3 74,-2.9 1,-0.2 72,-0.1 0.705 129.5 24.3 -74.1 -6.6 16.5 14.2 11.0 64 50 H R S S+ 0 0 61 72,-0.2 69,-2.3 1,-0.1 2,-0.4 0.328 108.4 77.1-130.3 1.4 19.7 12.2 10.4 65 51 H W E - M 0 132C 4 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.0 -0.975 48.5-172.0-128.0 136.8 20.1 9.7 13.2 66 52 H V E -LM 60 131C 0 65,-2.5 65,-2.7 -2,-0.4 2,-0.4 -0.964 11.6-149.8-123.8 137.2 18.4 6.4 13.9 67 53 H L E +LM 59 130C 0 -8,-2.6 -8,-1.9 -2,-0.4 2,-0.3 -0.865 28.8 148.4-107.4 135.8 18.8 4.3 17.1 68 54 H T E - M 0 129C 0 61,-2.7 61,-2.2 -2,-0.4 2,-0.3 -0.848 48.6 -73.8-147.6-171.7 18.5 0.6 17.1 69 55 H A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.5 -0.686 32.4-134.7 -88.3 140.1 19.8 -2.6 18.9 70 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.5 1,-0.3 3,-2.0 0.904 103.9 64.2 -60.4 -37.4 23.3 -3.7 18.2 71 57 H H G 34 S+ 0 0 19 1,-0.3 -1,-0.3 2,-0.2 177,-0.0 0.688 90.5 68.2 -63.7 -18.4 22.2 -7.3 17.8 72 58 H b G <4 S+ 0 0 0 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.750 116.4 24.0 -65.3 -26.2 20.2 -6.2 14.7 73 59 H L T <4 S+ 0 0 1 -3,-2.0 9,-2.7 -4,-0.5 2,-0.4 0.751 130.1 31.3-113.6 -31.4 23.5 -5.5 13.0 74 60 H L E < +P 81 0D 32 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.975 54.2 139.1-140.0 119.3 26.1 -7.7 14.6 75 60AH Y E > > -P 80 0D 50 5,-3.4 3,-2.6 -2,-0.4 5,-1.7 -0.454 23.4-170.5-161.2 82.5 25.6 -11.1 16.2 76 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.748 80.2 67.5 -50.5 -37.3 28.4 -13.5 15.5 77 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.792 111.6 37.0 -55.5 -24.0 26.7 -16.6 16.9 78 60DH W G < 5S- 0 0 164 -3,-2.6 3,-0.1 2,-0.1 0, 0.0 0.173 117.2-110.9-111.1 15.7 24.3 -16.4 14.0 79 60EH D T < 5 + 0 0 157 -3,-2.0 2,-0.6 1,-0.2 0, 0.0 0.831 66.5 154.4 54.3 36.6 26.8 -15.2 11.4 80 60FH K E < +P 75 0D 46 -5,-1.7 -5,-3.4 1,-0.0 -1,-0.2 -0.834 4.2 139.2 -98.7 122.9 25.0 -11.8 11.5 81 60GH N E -P 74 0D 122 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.2 -0.455 26.4-172.2-158.2 78.6 27.2 -8.8 10.5 82 60HH F - 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