==== 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 14-JUL-08 3DT0 . 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) . 12475.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 61.4 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 . 75 26.3 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 . 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 . 22 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.1 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 . 2 5 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 1BL A 0 0 131 0, 0.0 145,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -48.9 13.8 20.4 20.1 2 1AL D > + 0 0 72 143,-0.0 3,-0.9 3,-0.0 144,-0.1 -0.135 360.0 142.3-107.6 25.9 10.2 19.6 19.0 3 1 L a T 3 + 0 0 26 1,-0.2 142,-0.3 142,-0.1 143,-0.1 -0.319 53.1 27.6 -67.6 156.2 10.8 15.9 19.7 4 2 L G T 3 S+ 0 0 0 140,-2.5 235,-1.1 234,-0.2 2,-0.7 0.450 88.4 113.5 76.7 0.2 8.2 13.6 21.1 5 3 L L < - 0 0 35 -3,-0.9 -1,-0.1 139,-0.3 233,-0.1 -0.876 59.1-146.9-110.5 100.7 5.2 15.7 19.8 6 4 L R > > - 0 0 0 -2,-0.7 5,-1.9 1,-0.1 3,-1.7 -0.460 9.5-137.3 -71.3 128.9 3.3 13.7 17.2 7 5 L P T 3 5S+ 0 0 14 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.843 103.1 44.7 -46.8 -41.8 1.8 15.8 14.4 8 6 L L T 3 5S+ 0 0 29 132,-0.4 30,-0.1 29,-0.3 -2,-0.1 0.375 128.6 19.8 -95.4 5.1 -1.5 13.9 14.5 9 7 L F T X>>S+ 0 0 13 -3,-1.7 3,-2.6 28,-0.1 5,-2.0 0.350 125.9 27.9-131.5 -92.9 -1.9 13.8 18.3 10 8 L E G >45S+ 0 0 26 1,-0.3 3,-1.3 2,-0.2 -5,-0.1 0.840 118.3 57.1 -47.1 -46.9 -0.1 16.2 20.7 11 9 L K G 34> S+ 0 0 45 2,-0.1 3,-1.0 1,-0.1 4,-0.7 0.358 85.0 101.4-124.9 10.5 -4.5 3.9 25.2 19 14CL E H >> S+ 0 0 14 -3,-0.5 3,-2.1 1,-0.2 4,-1.7 0.930 78.2 63.7 -62.2 -38.6 -2.0 6.6 26.3 20 14DL R H 3> S+ 0 0 126 -4,-0.4 4,-3.2 1,-0.3 -1,-0.2 0.795 91.1 67.4 -53.7 -29.5 -4.0 7.4 29.4 21 14EL E H <> S+ 0 0 46 -3,-1.0 4,-1.3 2,-0.2 -1,-0.3 0.878 104.3 43.7 -54.8 -37.7 -3.2 3.8 30.5 22 14FL L H < S+ 0 0 72 -4,-1.7 3,-1.0 1,-0.3 -2,-0.2 0.876 110.3 51.0 -51.3 -39.8 -0.5 8.2 32.5 24 14HL E H 3< S+ 0 0 136 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.853 102.0 60.1 -76.0 -24.7 -2.6 6.3 35.0 25 14IL S H 3< 0 0 29 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.688 360.0 360.0 -69.2 -15.4 0.3 3.9 35.7 26 14JL Y << 0 0 54 -3,-1.0 -1,-0.2 -4,-0.7 135,-0.1 -0.311 360.0 360.0 -84.3 360.0 2.5 6.8 36.9 27 !* 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 28 16 H I 0 0 1 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 136.3 4.5 -8.1 19.4 29 17 H V B +A 219 0A 10 190,-2.8 190,-1.3 1,-0.2 143,-0.1 -0.925 360.0 0.7-111.1 124.4 2.3 -10.5 21.3 30 18 H E S S+ 0 0 129 141,-0.5 -1,-0.2 -2,-0.5 187,-0.1 0.859 101.0 123.6 69.2 36.9 -1.1 -9.6 22.6 31 19 H G - 0 0 28 -3,-0.3 2,-0.3 152,-0.1 152,-0.2 -0.250 51.8-127.6-107.9-162.0 -1.0 -6.1 21.1 32 20 H S E -B 182 0B 67 150,-2.5 150,-2.4 -2,-0.1 -3,-0.0 -0.976 36.2 -71.4-148.9 167.9 -3.2 -4.2 18.7 33 21 H D E -B 181 0B 100 -2,-0.3 148,-0.3 148,-0.2 147,-0.1 -0.312 52.5-117.7 -61.9 137.7 -2.9 -2.3 15.5 34 22 H A - 0 0 6 146,-3.5 2,-0.3 59,-0.1 -1,-0.1 -0.322 26.8-115.7 -60.4 155.3 -1.2 1.1 15.9 35 23 H E > - 0 0 54 1,-0.1 3,-2.1 0, 0.0 4,-0.4 -0.673 45.7 -85.8 -82.3 151.9 -3.3 4.1 15.0 36 24 H I T 3 S+ 0 0 83 -2,-0.3 -1,-0.1 1,-0.3 57,-0.0 -0.365 117.6 11.2 -55.7 132.3 -2.0 6.1 12.0 37 25 H G T 3 S+ 0 0 10 104,-0.1 -1,-0.3 2,-0.1 -29,-0.3 0.456 92.1 119.9 78.8 -2.5 0.6 8.6 13.3 38 26 H M S < S+ 0 0 5 -3,-2.1 -2,-0.1 1,-0.3 -32,-0.1 0.905 86.0 23.8 -58.6 -40.4 0.7 6.9 16.8 39 27 H S > + 0 0 12 -4,-0.4 3,-2.6 1,-0.1 -1,-0.3 -0.511 67.7 162.7-129.5 64.8 4.4 6.1 16.4 40 28 H P T 3 S+ 0 0 1 0, 0.0 103,-2.0 0, 0.0 51,-0.1 0.539 75.9 60.3 -67.3 -4.5 5.9 8.5 14.0 41 29 H W T 3 S+ 0 0 1 101,-0.2 18,-2.0 103,-0.1 2,-0.2 0.475 77.2 120.2 -94.7 -4.5 9.4 7.7 15.2 42 30 H Q E < -J 58 0C 2 -3,-2.6 49,-0.9 16,-0.2 50,-0.5 -0.407 42.8-172.1 -71.0 132.2 9.1 4.0 14.3 43 31 H V E -JK 57 90C 0 14,-2.5 14,-0.9 -2,-0.2 2,-0.5 -0.842 16.1-141.8-120.5 157.7 11.7 2.8 11.8 44 32 H M E -JK 56 89C 0 45,-1.1 45,-2.5 -2,-0.3 2,-0.8 -0.977 7.9-146.3-121.7 120.2 12.2 -0.4 9.9 45 33 H L E -JK 55 88C 0 10,-2.5 9,-2.5 -2,-0.5 10,-1.0 -0.757 32.6-164.8 -80.6 109.3 15.6 -1.9 9.3 46 34 H F E -JK 53 87C 0 41,-3.1 41,-2.1 -2,-0.8 2,-0.4 -0.802 19.8-131.4-109.1 140.8 15.1 -3.5 5.8 47 35 H R E > -JK 52 86C 80 5,-2.4 5,-0.8 -2,-0.4 39,-0.2 -0.712 8.6-159.9 -82.9 129.0 17.0 -6.0 3.8 48 36 H K T > 5S+ 0 0 75 37,-1.2 3,-1.1 -2,-0.4 -1,-0.2 0.977 78.2 50.9 -70.8 -54.4 17.8 -5.0 0.2 49 36AH S T 3 5S+ 0 0 100 1,-0.5 -1,-0.3 36,-0.3 2,-0.0 -0.959 127.3 13.0-137.2 116.3 18.4 -8.6 -0.9 50 37 H P T 3 5S- 0 0 77 0, 0.0 -1,-0.5 0, 0.0 -3,-0.2 0.402 104.6-129.5 -86.7 135.3 16.4 -10.4 -0.2 51 38 H Q T < 5 + 0 0 60 -3,-1.1 230,-0.3 -5,-0.1 2,-0.3 -0.089 52.8 120.3 -43.3 122.6 14.0 -7.7 0.8 52 39 H E E < -J 47 0C 89 -5,-0.8 -5,-2.4 228,-0.1 2,-0.1 -0.951 66.8 -71.3-177.6 161.5 12.5 -8.2 4.2 53 40 H L E +J 46 0C 33 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.448 44.3 169.4 -61.9 133.4 11.9 -6.9 7.7 54 41 H L E - 0 0 27 -9,-2.5 2,-0.3 1,-0.5 -8,-0.2 0.658 55.9 -33.5-116.4 -35.0 15.2 -7.1 9.6 55 42 H b E -J 45 0C 3 -10,-1.0 -10,-2.5 169,-0.1 -1,-0.5 -0.968 57.3 -94.6-177.3 167.5 14.6 -5.2 12.9 56 43 H G E +J 44 0C 2 169,-3.8 12,-0.4 -2,-0.3 2,-0.3 -0.438 42.8 167.4 -88.8 171.6 12.8 -2.3 14.6 57 44 H A E -J 43 0C 0 -14,-0.9 -14,-2.5 -2,-0.1 2,-0.3 -0.953 23.1-122.1-174.4 173.0 14.5 1.1 15.0 58 45 H S E -JL 42 66C 0 8,-2.1 8,-2.6 -2,-0.3 2,-0.6 -0.976 12.5-128.4-140.1 148.1 13.8 4.7 16.0 59 46 H L E + L 0 65C 0 -18,-2.0 86,-2.0 -2,-0.3 6,-0.2 -0.818 32.1 161.2 -94.0 123.2 14.2 8.2 14.6 60 47 H I S S+ 0 0 28 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.351 71.2 3.9-119.8 3.8 15.9 10.5 17.0 61 48 H S S S- 0 0 40 3,-0.9 -1,-0.2 82,-0.0 75,-0.1 -0.942 84.6 -93.1-168.1 174.2 16.9 13.1 14.5 62 49 H D S S+ 0 0 66 -2,-0.3 74,-2.5 1,-0.2 3,-0.1 0.581 128.6 27.7 -78.2 -4.7 16.5 13.8 10.8 63 50 H R S S+ 0 0 16 72,-0.2 69,-3.5 1,-0.1 2,-0.5 0.490 109.4 73.1-130.1 -10.0 19.7 12.0 10.3 64 51 H W E - M 0 131C 6 67,-0.2 -4,-2.4 65,-0.0 -3,-0.9 -0.939 49.1-171.5-120.4 130.5 20.1 9.5 13.1 65 52 H V E -LM 59 130C 0 65,-2.4 65,-2.6 -2,-0.5 2,-0.4 -0.950 15.8-147.1-111.9 133.0 18.3 6.2 13.7 66 53 H L E +LM 58 129C 1 -8,-2.6 -8,-2.1 -2,-0.4 2,-0.3 -0.792 29.1 151.9 -99.8 139.4 18.7 4.3 16.9 67 54 H T E - M 0 128C 0 61,-3.8 61,-2.7 -2,-0.4 2,-0.5 -0.905 46.8 -73.5-152.4-176.0 18.6 0.6 17.2 68 55 H A > - 0 0 0 -12,-0.4 3,-2.5 -2,-0.3 4,-0.5 -0.755 35.4-135.7 -87.8 127.4 19.7 -2.6 18.9 69 56 H A G >> S+ 0 0 0 -2,-0.5 4,-2.5 1,-0.3 3,-1.6 0.828 102.8 61.3 -47.9 -40.6 23.4 -3.6 18.3 70 57 H H G 34 S+ 0 0 16 1,-0.3 -1,-0.3 2,-0.2 155,-0.0 0.602 88.9 72.1 -70.5 -8.9 22.5 -7.3 17.7 71 58 H b G <4 S+ 0 0 0 -3,-2.5 -1,-0.3 1,-0.1 -2,-0.2 0.773 114.4 23.8 -71.9 -28.5 20.3 -6.2 14.8 72 59 H L T <4 S+ 0 0 0 -3,-1.6 9,-2.9 -4,-0.5 2,-0.5 0.767 131.9 33.7-101.5 -43.8 23.5 -5.5 12.8 73 60 H L E < +P 80 0D 33 -4,-2.5 -1,-0.2 7,-0.2 7,-0.2 -0.938 55.3 137.9-132.4 111.8 26.0 -7.7 14.6 74 60AH Y E > > -P 79 0D 47 5,-3.4 3,-2.8 -2,-0.5 5,-1.1 -0.534 23.1-172.3-150.2 78.8 25.5 -11.1 16.2 75 60BH P G > 5S+ 0 0 44 0, 0.0 3,-2.7 0, 0.0 -1,-0.1 0.777 78.7 71.7 -46.7 -42.5 28.3 -13.5 15.4 76 60CH P G 3 5S+ 0 0 64 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.721 111.9 31.7 -44.2 -24.1 26.5 -16.6 17.0 77 60DH W G < 5S- 0 0 185 -3,-2.8 3,-0.1 2,-0.1 0, 0.0 0.121 119.2-105.3-122.4 16.8 24.1 -16.4 14.0 78 60EH D T < 5 + 0 0 159 -3,-2.7 2,-0.6 1,-0.2 -5,-0.0 0.912 67.9 153.5 57.6 43.7 26.6 -15.1 11.4 79 60FH K E < +P 74 0D 40 -5,-1.1 -5,-3.4 2,-0.0 -1,-0.2 -0.946 4.5 141.2-107.2 116.4 25.0 -11.7 11.4 80 60GH N E -P 73 0D 121 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.649 26.4-174.7-150.3 86.5 27.4 -8.9 10.5 81 60HH F - 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