==== 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 BLOOD CLOTTING,HYDROLASE/INHIBITOR 27-APR-01 1GJ5 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.A.KATZ,P.A.SPRENGELER,C.LUONG,E.VERNER,J.R.SPENCER, . 297 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13397.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 60.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 25.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.3 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 . 3 1.0 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 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 4 1 3 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 1HL T 0 0 26 0, 0.0 5,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -57.3 19.2 12.7 19.3 2 1GL F B > -A 5 0A 120 3,-2.3 3,-2.0 1,-0.3 155,-0.7 -0.285 360.0 -10.9-121.6-153.2 20.5 13.6 22.9 3 1FL G B 3 S+b 157 0B 13 1,-0.3 -1,-0.3 -2,-0.1 156,-0.2 -0.061 133.2 6.3 -46.7 143.0 19.1 14.2 26.3 4 1EL S T 3 S- 0 0 51 153,-0.6 2,-0.7 -3,-0.1 3,-0.4 0.673 122.5 -95.9 52.4 17.1 15.4 14.8 26.4 5 1DL G B < -A 2 0A 0 -3,-2.0 -3,-2.3 152,-0.5 151,-0.1 -0.705 66.3 -37.0 95.8-113.9 15.5 13.8 22.7 6 1CL E S S- 0 0 52 -2,-0.7 -1,-0.2 -5,-0.2 -3,-0.1 0.659 81.2 -90.2-131.5 -32.1 15.6 16.2 19.8 7 1BL A S S+ 0 0 72 -3,-0.4 149,-0.0 -6,-0.0 -2,-0.0 -0.392 121.8 29.7 145.7 -54.7 13.5 19.4 20.4 8 1AL D S > S+ 0 0 64 147,-0.1 3,-1.3 2,-0.0 148,-0.1 0.282 95.2 138.8-112.6 8.0 10.0 18.5 19.1 9 1 L a T 3 + 0 0 0 1,-0.2 146,-0.2 146,-0.1 147,-0.1 0.064 57.7 20.5 -51.3 155.4 10.6 14.9 19.9 10 2 L G T 3 S+ 0 0 0 144,-2.4 2,-0.7 239,-0.2 240,-0.7 0.458 88.9 111.9 64.7 -0.3 7.9 12.6 21.4 11 3 L L < - 0 0 33 -3,-1.3 -1,-0.1 143,-0.2 238,-0.1 -0.914 63.4-141.4-106.4 110.9 5.0 14.8 20.3 12 4 L R > > - 0 0 0 -2,-0.7 5,-2.2 1,-0.1 3,-1.7 -0.540 5.7-138.4 -74.7 127.2 3.0 12.8 17.7 13 5 L P T 3 5S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.868 103.7 42.6 -47.7 -41.3 1.6 14.9 14.7 14 6 L L T 3 5S+ 0 0 32 136,-0.4 34,-0.1 33,-0.3 -2,-0.1 0.512 129.8 18.5 -89.9 -2.2 -1.6 12.9 14.8 15 7 L F T X>>S+ 0 0 13 -3,-1.7 5,-2.8 32,-0.1 3,-1.7 0.465 127.4 26.9-129.6 -83.9 -2.1 12.8 18.5 16 8 L E G >45S+ 0 0 28 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.884 119.2 56.4 -53.0 -45.3 -0.3 15.2 20.9 17 9 L K G 34> S+ 0 0 24 2,-0.1 3,-1.3 1,-0.1 4,-1.0 0.437 85.8 96.3-120.1 3.4 -4.5 2.7 25.4 25 14CL E H 3> S+ 0 0 2 -3,-0.4 4,-2.0 1,-0.3 3,-0.5 0.854 79.9 66.8 -59.1 -29.6 -2.1 5.5 26.5 26 14DL R H 3> S+ 0 0 150 -4,-0.4 4,-2.4 1,-0.2 -1,-0.3 0.876 92.9 59.0 -53.8 -41.3 -4.5 6.1 29.3 27 14EL E H <> S+ 0 0 45 -3,-1.3 4,-0.8 2,-0.2 -1,-0.2 0.898 107.5 48.0 -56.3 -41.5 -3.4 2.6 30.6 28 14FL L H >X S+ 0 0 0 -4,-1.0 3,-1.6 -3,-0.5 4,-0.6 0.988 112.7 43.5 -66.2 -59.7 0.1 3.9 30.8 29 14GL L H ><>S+ 0 0 26 -4,-2.0 3,-0.9 1,-0.3 5,-0.7 0.838 110.2 58.9 -57.2 -31.5 -0.6 7.2 32.6 30 14HL E H 3<5S+ 0 0 106 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.792 102.2 54.1 -69.9 -24.6 -2.9 5.4 35.0 31 14IL S H <<5S+ 0 0 22 -3,-1.6 2,-1.4 -4,-0.8 -1,-0.2 0.544 86.6 77.6 -86.3 -7.1 -0.1 3.2 36.0 32 14JL Y T <<5S- 0 0 9 -3,-0.9 -1,-0.2 -4,-0.6 139,-0.1 -0.418 136.5 -83.4 -95.5 59.6 2.2 6.1 37.0 33 14KL I T 5S- 0 0 147 -2,-1.4 -2,-0.2 -3,-0.1 -3,-0.1 0.704 93.4 -52.6 42.1 28.1 0.0 6.1 40.1 34 14LL D < - 0 0 101 -5,-0.7 2,-0.5 -6,-0.2 -4,-0.2 0.608 63.3-126.9 81.6 131.6 -2.3 8.2 37.7 35 14ML G 0 0 14 -9,-0.2 -1,-0.1 -6,-0.1 -2,-0.1 -0.948 360.0 360.0-118.0 124.2 -1.2 11.3 35.8 36 15 L R 0 0 272 -2,-0.5 210,-0.0 209,-0.0 0, 0.0 -0.109 360.0 360.0 119.2 360.0 -3.0 14.8 35.8 37 !* 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 38 16 H I 0 0 0 0, 0.0 2,-0.4 0, 0.0 193,-0.2 0.000 360.0 360.0 360.0 137.4 4.2 -9.0 19.8 39 17 H V B +C 230 0C 10 191,-2.7 191,-1.4 1,-0.2 143,-0.1 -0.942 360.0 1.9-114.8 135.0 2.0 -11.6 21.5 40 18 H E S S+ 0 0 133 -2,-0.4 2,-0.2 141,-0.4 -1,-0.2 0.763 102.3 119.9 58.1 36.9 -1.4 -10.6 22.9 41 19 H G - 0 0 22 -3,-0.2 153,-0.2 153,-0.1 -1,-0.2 -0.618 55.7-127.0-114.5 173.8 -1.0 -7.1 21.6 42 20 H S E -D 193 0D 55 151,-2.3 151,-2.5 -2,-0.2 2,-0.1 -0.676 33.7 -71.5-122.3 178.0 -3.3 -5.3 19.1 43 21 H D E -D 192 0D 95 149,-0.2 149,-0.3 -2,-0.2 -1,-0.1 -0.424 51.7-122.9 -68.8 143.1 -3.1 -3.5 15.9 44 22 H A - 0 0 7 147,-3.3 2,-0.2 59,-0.1 -1,-0.1 -0.285 23.0-114.9 -79.1 170.5 -1.5 -0.1 16.1 45 23 H E > - 0 0 68 1,-0.1 3,-1.5 -2,-0.0 4,-0.3 -0.590 44.4 -82.7-100.3 166.7 -3.4 3.1 15.0 46 24 H I T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.546 116.9 7.4 -72.6 134.6 -2.1 5.1 12.1 47 25 H G T 3 S+ 0 0 11 -2,-0.3 -33,-0.3 55,-0.1 -1,-0.3 0.607 90.4 124.3 68.0 18.1 0.7 7.5 13.4 48 26 H M S < S+ 0 0 3 -3,-1.5 -2,-0.1 1,-0.2 -36,-0.1 0.866 85.7 21.1 -74.6 -37.7 0.7 5.9 16.9 49 27 H S S > S+ 0 0 10 -4,-0.3 3,-2.7 1,-0.1 -1,-0.2 -0.623 70.9 167.7-127.7 68.3 4.5 5.1 16.9 50 28 H P T 3 S+ 0 0 4 0, 0.0 103,-1.3 0, 0.0 51,-0.2 0.633 75.8 61.2 -65.6 -8.2 5.8 7.5 14.2 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.6 103,-0.1 2,-0.2 0.535 75.3 118.7 -93.7 -7.6 9.3 6.7 15.4 52 30 H Q E < -L 68 0E 4 -3,-2.7 49,-0.9 16,-0.2 50,-0.4 -0.418 43.9-171.1 -66.1 131.2 9.1 2.9 14.6 53 31 H V E -LM 67 100E 0 14,-2.1 14,-1.1 -2,-0.2 2,-0.4 -0.853 15.4-142.7-119.5 154.6 11.6 1.8 11.9 54 32 H M E -LM 66 99E 0 45,-1.8 45,-2.6 -2,-0.3 2,-0.7 -0.988 9.2-145.9-120.1 127.3 11.9 -1.5 10.1 55 33 H L E -LM 65 98E 0 10,-2.5 9,-3.0 -2,-0.4 10,-1.0 -0.861 26.1-168.3 -94.7 120.9 15.4 -2.9 9.4 56 34 H F E -LM 63 97E 0 41,-3.2 41,-2.5 -2,-0.7 2,-0.4 -0.904 16.3-138.4-115.5 142.0 15.0 -4.6 6.1 57 35 H R E > -LM 62 96E 61 5,-2.8 5,-0.9 -2,-0.4 39,-0.2 -0.792 10.2-143.7 -96.9 138.3 17.5 -6.9 4.5 58 36 H K T 5S+ 0 0 37 37,-1.9 -1,-0.1 -2,-0.4 3,-0.1 0.957 80.5 45.8 -71.3 -51.7 18.0 -6.5 0.7 59 36AH S T 5S+ 0 0 108 1,-0.4 -1,-0.3 36,-0.3 2,-0.1 -0.963 122.4 25.2-139.4 122.4 18.5 -10.1 -0.5 60 37 H P T 5S- 0 0 71 0, 0.0 2,-1.2 0, 0.0 -1,-0.4 0.675 103.2-131.3 -60.9 151.8 16.6 -12.0 0.7 61 38 H Q T 5 + 0 0 63 -2,-0.1 230,-0.3 -3,-0.1 2,-0.3 -0.619 54.3 137.6 -77.7 98.0 14.1 -9.2 1.1 62 39 H E E < -L 57 0E 65 -2,-1.2 -5,-2.8 -5,-0.9 2,-0.3 -0.984 61.1 -98.4-146.1 159.3 13.0 -9.7 4.7 63 40 H L E +L 56 0E 30 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.599 37.5 175.8 -73.9 127.9 12.2 -8.0 8.0 64 41 H L E - 0 0 23 -9,-3.0 2,-0.3 1,-0.4 170,-0.2 0.829 53.7 -37.5-102.6 -52.7 15.3 -8.3 10.1 65 42 H b E -L 55 0E 7 -10,-1.0 -10,-2.5 170,-0.1 -1,-0.4 -0.901 55.6 -96.9-158.7-175.5 14.4 -6.3 13.3 66 43 H G E +L 54 0E 2 170,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.517 38.4 169.5-105.1 173.4 12.7 -3.2 14.6 67 44 H A E -L 53 0E 0 -14,-1.1 -14,-2.1 -2,-0.2 2,-0.3 -0.917 24.2-122.2-169.3 179.8 14.5 0.1 15.4 68 45 H S E -LN 52 76E 0 8,-1.9 8,-2.0 -2,-0.3 2,-0.5 -0.976 14.9-122.4-140.5 155.0 13.5 3.6 16.3 69 46 H L E + N 0 75E 0 -18,-1.6 86,-2.1 -2,-0.3 6,-0.2 -0.861 31.0 168.5 -96.7 123.1 14.1 7.1 14.8 70 47 H I - 0 0 0 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.559 69.7 -1.6-111.6 -17.1 15.8 9.5 17.3 71 48 H S S S- 0 0 6 3,-1.2 -1,-0.2 -70,-0.1 3,-0.1 -0.889 90.8 -85.1-154.7-178.4 16.8 12.4 15.0 72 49 H D S S+ 0 0 54 -2,-0.3 74,-1.9 1,-0.2 3,-0.1 0.649 128.8 30.4 -76.0 -6.4 16.4 13.0 11.2 73 50 H R S S+ 0 0 110 72,-0.2 69,-2.6 1,-0.1 2,-0.4 0.480 107.8 74.8-125.2 -5.9 19.7 11.1 10.7 74 51 H W E - O 0 141E 11 67,-0.2 -4,-2.5 -3,-0.1 -3,-1.2 -0.930 46.0-175.2-122.7 140.8 20.0 8.5 13.5 75 52 H V E -NO 69 140E 0 65,-2.3 65,-2.5 -2,-0.4 2,-0.4 -0.930 13.5-150.8-123.2 145.3 18.3 5.2 14.2 76 53 H L E +NO 68 139E 0 -8,-2.0 -8,-1.9 -2,-0.4 2,-0.3 -0.930 28.2 150.7-117.1 137.6 18.8 3.2 17.4 77 54 H T E - O 0 138E 0 61,-2.5 61,-1.9 -2,-0.4 2,-0.4 -0.815 50.0 -74.8-149.6-170.2 18.5 -0.6 17.4 78 55 H A > - 0 0 0 -12,-0.4 3,-1.7 -2,-0.3 4,-0.4 -0.812 33.4-135.3 -98.3 135.0 19.8 -3.7 19.2 79 56 H A G >> S+ 0 0 0 -2,-0.4 4,-2.3 1,-0.3 3,-1.1 0.753 100.7 67.5 -62.2 -24.8 23.4 -4.7 18.3 80 57 H H G 34 S+ 0 0 35 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.577 89.2 66.5 -73.8 -7.0 22.5 -8.4 18.1 81 58 H b G <4 S+ 0 0 7 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.756 114.7 28.3 -80.6 -25.3 20.4 -7.5 15.0 82 59 H L T <4 S+ 0 0 2 -3,-1.1 9,-2.8 -4,-0.4 2,-0.4 0.725 129.9 30.3-104.3 -31.5 23.6 -6.7 13.2 83 60 H L E < +R 90 0F 42 -4,-2.3 -1,-0.3 7,-0.2 7,-0.2 -0.916 56.2 142.0-137.9 110.4 26.2 -8.9 14.9 84 60AH Y E > > -R 89 0F 51 5,-2.9 3,-1.7 -2,-0.4 5,-1.2 -0.663 21.0-174.7-147.5 82.6 25.6 -12.3 16.4 85 60BH P G > 5S+ 0 0 46 0, 0.0 3,-2.7 0, 0.0 -1,-0.1 0.811 75.9 72.3 -50.5 -41.7 28.5 -14.6 15.6 86 60CH P G 3 5S+ 0 0 66 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.813 114.5 28.6 -44.8 -33.1 26.9 -17.8 17.1 87 60DH W G < 5S- 0 0 181 -3,-1.7 -3,-0.0 2,-0.1 0, 0.0 -0.040 117.3-108.7-119.7 29.8 24.6 -17.7 14.1 88 60EH D T < 5 + 0 0 152 -3,-2.7 2,-0.5 1,-0.2 -5,-0.0 0.908 64.0 152.4 42.0 57.9 27.0 -16.1 11.6 89 60FH K E < +R 84 0F 59 -5,-1.2 -5,-2.9 2,-0.0 2,-0.2 -0.976 1.3 143.9-115.0 115.9 25.1 -12.7 11.5 90 60GH N E -R 83 0F 113 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.702 25.9-173.1-155.5 92.3 27.4 -9.8 10.7 91 60HH F - 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