==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-OCT-11 3U98 . 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) . 12850.0 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 . 79 27.2 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 . 2 0.7 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 . 19 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.3 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 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 1CL E > 0 0 76 0, 0.0 3,-1.8 0, 0.0 62,-0.0 0.000 360.0 360.0 360.0 157.3 15.0 17.5 18.4 2 1BL A T 3 + 0 0 93 1,-0.3 0, 0.0 3,-0.0 0, 0.0 0.800 360.0 40.5 -58.2 -28.8 13.2 20.4 20.0 3 1AL D T > S+ 0 0 70 144,-0.0 3,-1.4 2,-0.0 -1,-0.3 0.215 87.5 140.7-106.5 13.0 10.0 18.8 18.8 4 1 L a T < + 0 0 18 -3,-1.8 143,-0.2 1,-0.2 144,-0.1 -0.164 64.5 18.8 -56.3 149.3 11.0 15.2 19.6 5 2 L G T 3 S+ 0 0 0 141,-2.9 237,-2.0 236,-0.2 2,-0.6 0.509 91.5 113.1 73.4 5.4 8.4 12.9 21.0 6 3 L L < - 0 0 33 -3,-1.4 -1,-0.2 140,-0.3 235,-0.1 -0.938 61.8-140.8-112.0 111.4 5.3 14.9 19.9 7 4 L R > > - 0 0 0 -2,-0.6 5,-2.5 1,-0.1 3,-1.4 -0.536 5.6-139.6 -80.1 131.3 3.4 13.0 17.3 8 5 L P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.835 103.9 43.0 -52.3 -37.1 1.9 15.0 14.4 9 6 L L T 3 5S+ 0 0 34 133,-0.4 31,-0.1 30,-0.4 -2,-0.1 0.467 130.2 19.6 -94.6 0.4 -1.4 13.0 14.5 10 7 L F T X >S+ 0 0 14 -3,-1.4 5,-2.3 29,-0.1 3,-1.4 0.460 128.2 23.9-128.1 -88.2 -1.7 13.0 18.3 11 8 L E G > 5S+ 0 0 31 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.880 119.1 58.2 -56.2 -41.6 0.0 15.4 20.6 12 9 L K G 3 > S+ 0 0 44 2,-0.1 3,-1.1 1,-0.1 4,-0.8 0.391 85.1 101.1-130.8 6.6 -4.4 3.2 25.0 20 14CL E H >> S+ 0 0 14 -3,-0.4 4,-2.0 1,-0.3 3,-0.7 0.831 78.6 65.9 -63.4 -27.4 -2.0 5.9 26.1 21 14DL R H 3> S+ 0 0 143 -4,-0.4 4,-2.9 1,-0.2 -1,-0.3 0.840 92.0 62.7 -61.2 -31.9 -4.3 6.5 29.2 22 14EL E H <> S+ 0 0 43 -3,-1.1 4,-0.7 1,-0.2 -1,-0.2 0.878 105.3 47.0 -58.5 -37.9 -3.3 3.0 30.4 23 14FL L H XX S+ 0 0 0 -4,-0.8 3,-1.2 -3,-0.7 4,-0.6 0.961 111.2 49.2 -68.4 -51.7 0.3 4.2 30.6 24 14GL L H >< S+ 0 0 98 -4,-2.0 3,-1.6 1,-0.3 -2,-0.2 0.907 106.8 56.6 -55.5 -43.2 -0.6 7.4 32.4 25 14HL E H 3< S+ 0 0 134 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.747 103.5 54.9 -62.7 -22.7 -2.7 5.5 34.9 26 14IL S H << S+ 0 0 17 -3,-1.2 2,-1.8 -4,-0.7 -1,-0.3 0.589 84.0 87.8 -84.8 -11.8 0.3 3.3 35.8 27 14JL Y << 0 0 28 -3,-1.6 -1,-0.2 -4,-0.6 136,-0.0 -0.586 360.0 360.0 -90.2 77.4 2.5 6.3 36.6 28 14KL I 0 0 169 -2,-1.8 -2,-0.1 0, 0.0 -3,-0.0 -0.614 360.0 360.0 -90.0 360.0 1.4 6.5 40.2 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 0.000 360.0 360.0 360.0 125.5 4.4 -8.7 19.1 31 17 H V B -A 222 0A 10 191,-2.9 191,-1.6 1,-0.2 143,-0.1 -0.835 360.0 -0.3 -99.8 131.3 2.3 -11.4 20.9 32 18 H E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.5 188,-0.2 0.779 102.3 120.5 63.9 30.4 -1.1 -10.5 22.3 33 19 H G - 0 0 31 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.171 55.0-119.9-100.0-159.2 -1.0 -6.9 21.1 34 20 H S E -B 185 0B 59 151,-2.2 151,-2.4 -2,-0.1 2,-0.2 -0.904 35.3 -75.1-139.8 166.0 -3.2 -5.0 18.7 35 21 H D E -B 184 0B 108 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.448 52.7-119.8 -60.8 132.9 -3.0 -3.1 15.4 36 22 H A - 0 0 6 147,-2.9 2,-0.2 -2,-0.2 -1,-0.1 -0.370 25.3-113.4 -65.0 152.4 -1.3 0.3 15.8 37 23 H E > - 0 0 66 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.525 46.8 -81.9 -77.7 155.5 -3.3 3.4 14.9 38 24 H I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.407 117.1 5.2 -58.1 128.4 -2.1 5.4 11.9 39 25 H G T 3 S+ 0 0 11 -2,-0.1 -30,-0.4 2,-0.1 -1,-0.3 0.612 91.2 127.5 72.6 13.7 0.8 7.7 13.0 40 26 H M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -33,-0.1 0.786 83.5 22.3 -71.3 -28.8 0.8 6.2 16.5 41 27 H S > + 0 0 13 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.580 69.7 166.3-139.2 68.4 4.6 5.4 16.4 42 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.2 0.581 75.6 60.5 -74.8 -4.1 6.1 7.8 13.8 43 29 H W T 3 S+ 0 0 3 101,-0.2 18,-2.3 103,-0.1 2,-0.2 0.408 77.1 120.1 -92.4 -4.6 9.6 7.0 15.0 44 30 H Q E < -J 60 0C 2 -3,-2.3 49,-0.9 16,-0.2 50,-0.4 -0.439 44.4-169.3 -67.5 134.0 9.2 3.3 14.2 45 31 H V E -JK 59 92C 0 14,-2.5 14,-1.3 47,-0.2 2,-0.5 -0.951 14.9-145.8-123.4 143.0 11.8 2.1 11.6 46 32 H M E -JK 58 91C 0 45,-2.6 45,-2.4 -2,-0.4 2,-0.6 -0.952 10.3-146.5-104.3 124.8 12.0 -1.1 9.7 47 33 H L E -JK 57 90C 2 10,-3.0 9,-3.1 -2,-0.5 10,-1.4 -0.844 25.1-163.9 -86.4 124.7 15.4 -2.5 9.0 48 34 H F E -JK 55 89C 0 41,-3.0 41,-2.4 -2,-0.6 2,-0.3 -0.932 17.4-132.3-122.1 127.9 15.0 -4.2 5.6 49 35 H R E > -JK 54 88C 84 5,-3.0 5,-1.1 -2,-0.4 39,-0.2 -0.640 11.9-149.0 -76.9 131.6 17.4 -6.8 4.0 50 36 H K E 5S+J 53 0C 15 37,-2.5 3,-0.3 -2,-0.3 -1,-0.1 0.869 78.2 49.6 -68.2 -40.3 18.1 -5.9 0.3 51 36AH S T 5S+ 0 0 77 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.863 121.1 18.7-157.5 115.4 18.5 -9.5 -0.9 52 37 H P T 5S- 0 0 78 0, 0.0 -1,-0.5 0, 0.0 2,-0.4 0.606 104.0-124.5 -71.4 155.0 16.6 -11.4 -0.2 53 38 H Q E 5 +J 50 0C 63 -3,-0.3 231,-0.3 -2,-0.2 2,-0.3 -0.540 57.9 123.1 -70.8 119.0 14.0 -8.7 0.5 54 39 H E E < -J 49 0C 69 -5,-1.1 -5,-3.0 -2,-0.4 2,-0.2 -0.978 65.3 -79.2-170.5 159.5 12.7 -9.3 4.1 55 40 H L E +J 48 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.509 38.7 173.1 -67.3 129.9 12.3 -7.8 7.5 56 41 H L E - 0 0 29 -9,-3.1 2,-0.3 1,-0.4 170,-0.2 0.774 56.4 -43.6-101.3 -43.4 15.4 -7.9 9.6 57 42 H b E -J 47 0C 1 -10,-1.4 -10,-3.0 170,-0.1 -1,-0.4 -0.976 52.9 -94.0-170.6 170.4 14.5 -5.9 12.6 58 43 H G E +J 46 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.491 39.1 167.0 -91.0 174.5 12.9 -2.9 14.1 59 44 H A E -J 45 0C 0 -14,-1.3 -14,-2.5 -2,-0.2 2,-0.3 -0.935 24.8-118.0-171.1 178.8 14.6 0.4 15.0 60 45 H S E -JL 44 68C 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.6 -0.989 15.2-122.7-140.4 148.3 13.7 3.9 15.9 61 46 H L E + L 0 67C 0 -18,-2.3 86,-2.3 -2,-0.3 6,-0.2 -0.779 29.8 168.2 -88.8 121.4 14.3 7.4 14.5 62 47 H I - 0 0 14 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.528 68.2 -9.1-112.8 -8.2 16.1 9.7 16.9 63 48 H S S S- 0 0 30 3,-1.1 -1,-0.2 85,-0.1 3,-0.1 -0.937 87.1 -79.0-166.6-175.9 16.9 12.6 14.5 64 49 H D S S+ 0 0 77 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.666 129.5 25.0 -70.9 -9.6 16.7 13.4 10.8 65 50 H R S S+ 0 0 61 72,-0.2 69,-3.0 1,-0.1 2,-0.4 0.431 109.3 76.0-131.0 -6.4 19.9 11.4 10.3 66 51 H W E - M 0 133C 9 67,-0.2 -4,-2.4 -3,-0.1 -3,-1.1 -0.954 47.8-172.6-126.0 135.2 20.2 8.9 13.1 67 52 H V E -LM 61 132C 0 65,-2.5 65,-2.5 -2,-0.4 2,-0.4 -0.965 13.2-148.1-125.3 135.1 18.5 5.6 13.7 68 53 H L E +LM 60 131C 0 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.2 -0.846 28.6 148.9-105.8 136.1 18.8 3.5 16.9 69 54 H T E - M 0 130C 0 61,-2.7 61,-2.2 -2,-0.4 2,-0.4 -0.850 48.2 -75.1-147.5-174.5 18.6 -0.3 17.0 70 55 H A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.2 4,-0.4 -0.749 32.6-133.7 -87.6 138.9 19.9 -3.4 18.8 71 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.7 1,-0.2 3,-2.0 0.864 104.5 63.5 -56.8 -37.4 23.4 -4.5 18.1 72 57 H H G 34 S+ 0 0 16 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.666 90.5 67.1 -68.4 -13.3 22.3 -8.2 17.7 73 58 H b G <4 S+ 0 0 2 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.736 117.4 24.2 -69.9 -23.9 20.2 -7.0 14.6 74 59 H L T <4 S+ 0 0 2 -3,-2.0 9,-2.6 -4,-0.4 2,-0.4 0.719 129.9 32.3-112.3 -33.9 23.5 -6.3 12.9 75 60 H L E < +P 82 0D 33 -4,-2.7 -1,-0.3 7,-0.2 7,-0.2 -0.954 54.9 138.7-138.5 114.3 26.1 -8.5 14.6 76 60AH Y E > > -P 81 0D 47 5,-2.8 3,-2.0 -2,-0.4 5,-1.9 -0.560 21.3-174.7-153.2 82.2 25.6 -11.9 16.1 77 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.757 78.6 67.9 -52.8 -34.0 28.4 -14.4 15.3 78 60CH P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.791 111.8 35.9 -60.0 -24.2 26.8 -17.5 16.9 79 60DH W G < 5S- 0 0 187 -3,-2.0 3,-0.1 2,-0.1 -3,-0.0 0.091 119.0-109.2-110.3 18.4 24.2 -17.3 14.1 80 60EH D T < 5 + 0 0 156 -3,-2.0 2,-0.6 1,-0.2 -5,-0.0 0.827 67.0 153.0 59.1 35.0 26.7 -16.1 11.4 81 60FH K E < +P 76 0D 42 -5,-1.9 -5,-2.8 2,-0.0 -1,-0.2 -0.861 4.9 141.4-100.8 121.5 25.1 -12.7 11.4 82 60GH N E -P 75 0D 117 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.549 25.3-173.0-157.2 83.3 27.3 -9.8 10.3 83 60HH F - 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