==== 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 02-JUL-99 1QUR . COMPND 2 MOLECULE: HUMAN THROMBIN (ALPHA CHAIN); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.RENATUS,T.STEINMETZER . 302 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14190.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 58.3 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 . 76 25.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 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 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 7.6 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 1 0 0 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 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 0 124 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -62.3 14.2 19.3 20.1 2 1AL D > + 0 0 73 144,-0.1 3,-1.2 3,-0.0 145,-0.1 0.178 360.0 142.5-107.7 10.1 10.7 18.6 18.8 3 1 L a T 3 + 0 0 26 1,-0.2 143,-0.2 143,-0.1 3,-0.1 -0.065 55.8 17.0 -56.6 150.9 11.3 14.9 19.8 4 2 L G T 3 S+ 0 0 0 141,-2.4 243,-1.1 242,-0.2 2,-0.7 0.441 89.5 113.3 70.1 2.6 8.6 12.7 21.2 5 3 L L < - 0 0 33 -3,-1.2 -1,-0.1 140,-0.3 241,-0.1 -0.923 62.5-139.3-107.3 110.2 5.6 14.8 20.2 6 4 L R > > - 0 0 0 -2,-0.7 5,-2.3 1,-0.1 3,-1.6 -0.529 5.3-138.9 -76.3 131.6 3.6 12.9 17.5 7 5 L P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.858 104.7 40.3 -51.2 -41.9 2.2 14.9 14.6 8 6 L L T 3 5S+ 0 0 25 133,-0.5 31,-0.1 30,-0.3 -2,-0.1 0.416 130.8 20.3 -92.3 0.9 -1.1 13.0 14.7 9 7 L F T X>>S+ 0 0 13 -3,-1.6 5,-1.8 29,-0.1 3,-1.7 0.374 126.1 26.1-130.3 -90.5 -1.4 12.9 18.4 10 8 L E G >45S+ 0 0 27 1,-0.3 3,-0.9 2,-0.2 -5,-0.1 0.854 121.5 55.2 -47.9 -43.9 0.4 15.3 20.9 11 9 L K G 34 - 0 0 6 -2,-0.3 3,-0.6 23,-0.1 4,-0.4 -0.437 39.8 -93.1 -84.3 166.7 -4.2 7.1 21.2 17 14AL K T 3 S+ 0 0 177 1,-0.2 -1,-0.1 -2,-0.1 4,-0.0 0.684 115.2 21.2 -51.6 -31.2 -6.4 4.2 22.3 18 14BL T T >> S+ 0 0 38 2,-0.1 3,-1.1 1,-0.1 4,-0.7 0.381 84.0 103.0-126.9 7.8 -4.1 3.0 25.2 19 14CL E H X> S+ 0 0 5 -3,-0.6 4,-1.9 1,-0.3 3,-0.8 0.820 78.3 65.5 -62.9 -26.5 -1.8 5.7 26.3 20 14DL R H 3> S+ 0 0 173 -4,-0.4 4,-3.0 1,-0.3 -1,-0.3 0.845 91.3 64.1 -61.5 -33.3 -3.9 6.3 29.4 21 14EL E H <> S+ 0 0 47 -3,-1.1 4,-0.6 1,-0.2 -1,-0.3 0.877 105.1 46.5 -58.5 -35.4 -3.0 2.8 30.6 22 14FL L H XX S+ 0 0 0 -3,-0.8 3,-1.1 -4,-0.7 4,-0.7 0.960 112.6 46.8 -72.0 -50.7 0.6 4.1 30.8 23 14GL L H >< S+ 0 0 52 -4,-1.9 3,-1.2 1,-0.3 -2,-0.2 0.887 107.1 57.8 -60.2 -38.9 -0.2 7.3 32.6 24 14HL E H 3< S+ 0 0 120 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.752 104.9 53.3 -65.0 -20.8 -2.5 5.6 35.1 25 14IL S H << S+ 0 0 18 -3,-1.1 2,-2.7 -4,-0.6 -1,-0.3 0.631 79.0 97.5 -87.9 -14.0 0.5 3.3 36.1 26 14JL Y << 0 0 20 -3,-1.2 -1,-0.2 -4,-0.7 136,-0.1 -0.388 360.0 360.0 -78.4 68.3 2.9 6.2 36.8 27 14KL I 0 0 192 -2,-2.7 0, 0.0 134,-0.0 0, 0.0 -0.536 360.0 360.0 135.3 360.0 2.2 6.1 40.5 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 3,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 127.8 4.5 -9.1 19.5 30 17 H V B +A 227 0A 11 197,-3.1 197,-1.5 1,-0.2 143,-0.1 -0.854 360.0 3.2-104.5 134.2 2.4 -11.6 21.3 31 18 H E S S+ 0 0 123 -2,-0.5 -1,-0.2 141,-0.4 194,-0.1 0.861 101.6 125.8 65.4 37.0 -1.0 -10.7 22.8 32 19 H G - 0 0 30 -3,-0.5 2,-0.3 159,-0.1 159,-0.2 -0.255 51.5-120.8-107.6-160.8 -0.8 -7.2 21.3 33 20 H S E -B 190 0B 57 157,-2.0 157,-2.0 -2,-0.1 2,-0.0 -0.940 34.4 -77.9-142.1 164.8 -3.1 -5.1 19.1 34 21 H D E -B 189 0B 104 -2,-0.3 155,-0.2 155,-0.2 2,-0.2 -0.352 51.8-123.8 -59.7 139.1 -3.1 -3.4 15.8 35 22 H A - 0 0 6 153,-2.2 2,-0.2 59,-0.1 -1,-0.1 -0.535 22.0-114.5 -83.3 156.3 -1.3 -0.0 16.1 36 23 H E > - 0 0 44 -2,-0.2 3,-2.0 1,-0.1 4,-0.3 -0.559 45.5 -83.2 -85.7 156.0 -3.1 3.2 15.1 37 24 H I T 3 S+ 0 0 91 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.411 115.5 4.1 -62.2 126.5 -1.8 5.1 12.1 38 25 H G T 3 S+ 0 0 13 -2,-0.2 -30,-0.3 104,-0.1 -1,-0.3 0.579 90.5 127.3 75.7 10.9 1.1 7.4 13.2 39 26 H M S < S+ 0 0 6 -3,-2.0 -2,-0.1 1,-0.3 -33,-0.1 0.764 83.8 24.2 -69.0 -25.9 1.1 6.0 16.7 40 27 H S > + 0 0 14 -4,-0.3 3,-1.9 1,-0.1 -1,-0.3 -0.507 68.8 165.3-142.1 70.1 4.8 5.2 16.6 41 28 H P T 3 S+ 0 0 2 0, 0.0 103,-1.7 0, 0.0 51,-0.1 0.524 75.4 61.3 -66.2 -8.4 6.4 7.5 14.0 42 29 H W T 3 S+ 0 0 2 101,-0.2 18,-2.1 103,-0.1 2,-0.2 0.455 77.0 119.6 -94.0 -5.0 9.9 6.7 15.2 43 30 H Q E < -J 59 0C 4 -3,-1.9 49,-0.9 16,-0.2 2,-0.4 -0.463 44.3-170.7 -67.1 128.3 9.5 3.0 14.4 44 31 H V E -JK 58 91C 0 14,-2.5 14,-1.4 -2,-0.2 2,-0.5 -0.913 15.9-144.1-121.6 145.5 12.0 1.7 11.8 45 32 H M E -JK 57 90C 0 45,-2.5 45,-2.6 -2,-0.4 2,-0.7 -0.947 10.8-146.2-110.1 126.7 12.1 -1.6 10.0 46 33 H L E -JK 56 89C 0 10,-3.3 9,-2.7 -2,-0.5 10,-1.2 -0.865 25.6-168.8 -92.9 118.6 15.6 -3.0 9.3 47 34 H F E -JK 54 88C 1 41,-3.0 41,-3.2 -2,-0.7 2,-0.3 -0.941 19.7-131.7-120.4 127.5 15.3 -4.8 5.9 48 35 H R E > -JK 53 87C 59 5,-2.8 5,-0.9 -2,-0.4 39,-0.2 -0.576 14.0-141.8 -75.9 128.0 17.8 -7.2 4.2 49 36 H K T 5S+ 0 0 78 37,-2.0 3,-0.3 -2,-0.3 -1,-0.1 0.907 80.5 41.4 -55.8 -47.0 18.5 -6.3 0.6 50 36AH S T 5S+ 0 0 97 1,-0.4 -1,-0.2 36,-0.4 2,-0.1 -0.842 117.7 25.5-163.3 122.9 18.6 -9.9 -0.6 51 37 H P T 5S- 0 0 56 0, 0.0 -1,-0.4 0, 0.0 2,-0.3 0.388 103.5-123.1 -66.7 138.2 16.9 -12.1 0.1 52 38 H Q T 5 + 0 0 64 -3,-0.3 2,-0.3 -2,-0.1 244,-0.3 -0.365 56.6 141.9 -56.9 111.3 14.3 -9.5 0.9 53 39 H E E < -J 48 0C 41 -5,-0.9 -5,-2.8 -2,-0.3 2,-0.4 -0.996 56.2-104.4-155.0 152.7 13.4 -10.2 4.5 54 40 H L E +J 47 0C 17 238,-1.4 -7,-0.2 -2,-0.3 3,-0.1 -0.654 35.4 173.2 -77.9 126.9 12.6 -8.4 7.8 55 41 H L E - 0 0 26 -9,-2.7 2,-0.3 -2,-0.4 176,-0.2 0.845 53.1 -37.7-100.2 -48.3 15.6 -8.5 10.1 56 42 H b E -J 46 0C 4 -10,-1.2 -10,-3.3 176,-0.1 -1,-0.4 -0.972 52.5 -96.6-165.4 175.3 14.7 -6.3 13.1 57 43 H G E +J 45 0C 2 176,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.478 38.3 173.4 -96.4 172.1 13.0 -3.2 14.4 58 44 H A E -J 44 0C 0 -14,-1.4 -14,-2.5 -2,-0.2 2,-0.3 -0.923 22.8-119.3-165.3 176.3 14.8 -0.0 15.2 59 45 H S E -JL 43 67C 0 8,-2.3 8,-2.9 -2,-0.3 2,-0.6 -0.985 14.3-127.4-135.7 146.9 14.1 3.6 16.2 60 46 H L E + L 0 66C 0 -18,-2.1 86,-2.1 -2,-0.3 6,-0.2 -0.818 28.0 169.8 -93.6 118.4 14.6 7.0 14.6 61 47 H I - 0 0 23 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.478 67.2 -10.2-106.9 -6.8 16.4 9.4 17.1 62 48 H S S S- 0 0 34 3,-1.1 3,-0.3 85,-0.1 -1,-0.2 -0.945 87.0 -77.1-169.5-177.2 17.2 12.2 14.6 63 49 H D S S+ 0 0 74 -2,-0.3 74,-2.3 1,-0.2 72,-0.1 0.748 129.4 25.2 -69.4 -19.9 17.1 13.0 10.9 64 50 H R S S+ 0 0 67 72,-0.2 69,-2.7 1,-0.1 2,-0.4 0.409 109.0 77.3-124.5 5.3 20.3 11.0 10.4 65 51 H W E - M 0 132C 23 -3,-0.3 -4,-2.3 67,-0.2 -3,-1.1 -0.967 46.8-171.8-128.3 135.3 20.5 8.4 13.2 66 52 H V E -LM 60 131C 0 65,-2.3 65,-2.3 -2,-0.4 2,-0.4 -0.944 12.6-150.0-120.0 136.9 18.8 5.1 13.9 67 53 H L E +LM 59 130C 0 -8,-2.9 -8,-2.3 -2,-0.4 2,-0.3 -0.892 29.3 145.1-109.8 135.3 19.1 3.1 17.1 68 54 H T E - M 0 129C 0 61,-2.4 61,-2.1 -2,-0.4 2,-0.3 -0.870 50.1 -74.2-152.9-177.1 18.9 -0.7 17.3 69 55 H A > - 0 0 0 -12,-0.4 3,-1.2 -2,-0.3 4,-0.4 -0.681 32.1-134.4 -88.0 143.2 20.2 -3.8 19.1 70 56 H A G >> S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.2 3,-1.8 0.858 103.3 66.7 -65.2 -30.2 23.8 -4.9 18.2 71 57 H H G 34 S+ 0 0 1 1,-0.3 -1,-0.2 2,-0.2 162,-0.0 0.708 89.1 66.8 -65.3 -16.5 22.6 -8.5 18.0 72 58 H b G <4 S+ 0 0 1 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.759 117.0 24.4 -71.4 -24.9 20.6 -7.5 14.9 73 59 H L T <4 S+ 0 0 0 -3,-1.8 9,-2.6 -4,-0.4 2,-0.4 0.734 128.1 34.6-109.3 -32.9 23.8 -6.9 13.1 74 60 H L E < +P 81 0D 37 -4,-2.9 -1,-0.3 7,-0.2 7,-0.2 -0.960 50.7 138.4-138.3 118.3 26.4 -9.0 14.8 75 60AH Y E > > -P 80 0D 24 5,-2.9 3,-2.1 -2,-0.4 5,-1.8 -0.559 23.1-171.4-154.0 80.4 26.1 -12.4 16.4 76 60BH P G > 5S+ 0 0 45 0, 0.0 3,-3.3 0, 0.0 -1,-0.1 0.806 77.5 71.5 -44.1 -42.6 29.1 -14.7 15.6 77 60CH P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.775 111.4 32.3 -50.4 -27.3 27.7 -17.9 17.0 78 60DH W G < 5S- 0 0 151 -3,-2.1 3,-0.1 2,-0.1 -3,-0.0 0.015 117.6-110.5-115.1 23.4 25.2 -18.0 14.1 79 60EH D T < 5 + 0 0 152 -3,-3.3 2,-0.6 1,-0.2 -5,-0.0 0.819 65.0 154.2 50.6 35.5 27.7 -16.4 11.6 80 60FH K E < +P 75 0D 49 -5,-1.8 -5,-2.9 2,-0.0 -1,-0.2 -0.857 0.7 143.5 -96.0 123.1 25.6 -13.2 11.5 81 60GH N E -P 74 0D 111 -2,-0.6 2,-0.2 -7,-0.2 -7,-0.2 -0.613 24.3-172.9-159.3 90.1 27.7 -10.2 10.6 82 60HH F - 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