==== 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 22-DEC-99 1C5O . COMPND 2 MOLECULE: HUMAN ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.A.KATZ,R.MACKMAN,C.LUONG,K.RADIKA,A.MARTELLI,P.A.SPRENGELE . 299 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13382.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 60.5 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 . 76 25.4 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 . 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 . 18 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 9.0 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 1 1 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 . 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 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 1HL T 0 0 7 0, 0.0 5,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -56.5 19.3 12.7 19.4 2 1GL F B > +A 5 0A 115 3,-2.5 3,-2.2 1,-0.3 155,-0.8 -0.292 360.0 1.9-125.1-151.0 20.5 13.5 22.9 3 1FL G B 3 S-b 157 0B 19 1,-0.3 -1,-0.3 -2,-0.1 156,-0.2 -0.011 134.1 -2.9 -39.1 133.4 19.2 14.5 26.3 4 1EL S T 3 S- 0 0 43 153,-0.5 2,-0.6 -3,-0.1 -1,-0.3 0.765 122.6 -88.9 46.3 30.3 15.5 14.6 26.4 5 1DL G B < -A 2 0A 0 -3,-2.2 -3,-2.5 152,-0.8 151,-0.1 -0.656 67.9 -41.2 92.0-115.6 15.6 13.8 22.7 6 1CL E S S- 0 0 49 -2,-0.6 -1,-0.2 -5,-0.2 150,-0.1 0.656 82.1 -85.5-130.0 -43.7 15.8 16.3 19.8 7 1BL A S S+ 0 0 71 -3,-0.2 149,-0.0 -6,-0.0 -2,-0.0 -0.292 121.5 29.9 159.9 -55.1 13.6 19.3 20.3 8 1AL D S > S+ 0 0 65 147,-0.1 3,-1.1 2,-0.0 148,-0.1 0.149 92.8 137.7-113.6 19.4 10.1 18.5 19.1 9 1 L a T 3 + 0 0 0 1,-0.2 146,-0.2 -5,-0.2 147,-0.1 -0.166 56.0 27.1 -67.0 156.5 10.6 14.8 20.0 10 2 L G T 3 S+ 0 0 0 144,-1.6 2,-0.9 239,-0.2 240,-0.4 0.326 89.6 110.0 76.7 -6.9 7.9 12.7 21.6 11 3 L L < - 0 0 35 -3,-1.1 -1,-0.1 143,-0.2 238,-0.1 -0.818 60.8-150.4-106.5 94.7 5.1 14.8 20.2 12 4 L R > > - 0 0 0 -2,-0.9 5,-2.1 1,-0.1 3,-1.4 -0.413 11.1-134.0 -61.2 125.8 3.3 12.7 17.6 13 5 L P T 3 5S+ 0 0 16 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.859 102.4 44.8 -41.4 -51.5 1.7 14.7 14.8 14 6 L L T 3 5S+ 0 0 38 136,-0.4 -2,-0.1 33,-0.3 34,-0.1 0.400 128.7 21.1 -85.4 6.5 -1.6 12.9 14.8 15 7 L F T X >S+ 0 0 13 -3,-1.4 5,-3.2 32,-0.1 3,-1.5 0.496 125.7 27.9-133.3 -77.9 -2.0 12.9 18.6 16 8 L E G > 5S+ 0 0 28 -4,-0.4 3,-1.9 1,-0.3 -5,-0.1 0.952 120.2 55.1 -61.6 -46.6 -0.2 15.3 20.9 17 9 L K G 3 - 0 0 3 -2,-0.3 3,-1.0 26,-0.1 4,-0.5 -0.597 38.5-100.3 -89.7 157.1 -4.6 7.0 21.2 23 14AL K T 3 S+ 0 0 151 1,-0.2 3,-0.4 -2,-0.2 4,-0.2 0.829 112.0 34.7 -52.5 -44.3 -6.7 4.2 22.8 24 14BL T T >> S+ 0 0 31 1,-0.2 4,-1.0 2,-0.1 3,-0.7 0.469 87.1 91.5 -95.5 4.2 -4.3 2.7 25.3 25 14CL E H <> S+ 0 0 2 -3,-1.0 4,-1.6 1,-0.2 3,-0.3 0.866 80.4 65.2 -64.7 -30.0 -2.1 5.6 26.5 26 14DL R H 3> S+ 0 0 148 -4,-0.5 4,-2.3 -3,-0.4 -1,-0.2 0.886 95.1 60.7 -53.6 -39.9 -4.6 6.2 29.4 27 14EL E H <> S+ 0 0 35 -3,-0.7 4,-1.1 -4,-0.2 -1,-0.2 0.948 105.2 46.3 -51.4 -52.2 -3.4 2.8 30.6 28 14FL L H >< S+ 0 0 0 -4,-1.0 3,-1.8 -3,-0.3 144,-0.4 0.968 112.4 46.3 -55.0 -64.6 0.1 3.9 31.0 29 14GL L H ><>S+ 0 0 28 -4,-1.6 3,-1.8 1,-0.3 5,-0.8 0.872 108.8 58.5 -49.9 -40.1 -0.5 7.2 32.7 30 14HL E H 3X5S+ 0 0 76 -4,-2.3 4,-0.7 -5,-0.3 -1,-0.3 0.862 101.9 54.9 -62.7 -30.1 -2.8 5.5 35.0 31 14IL S T <<5S+ 0 0 21 -3,-1.8 2,-0.5 -4,-1.1 -1,-0.3 0.374 88.4 73.9 -84.8 5.6 0.1 3.1 36.0 32 14JL Y T <45S- 0 0 9 -3,-1.8 -1,-0.2 -4,-0.3 139,-0.1 -0.548 137.0 -83.7-112.1 60.7 2.3 6.0 37.0 33 14KL I T 45S- 0 0 146 -2,-0.5 -2,-0.2 -3,-0.1 -3,-0.2 0.730 91.6 -53.1 37.1 37.8 -0.1 6.2 40.0 34 14LL D << - 0 0 104 -5,-0.8 2,-0.4 -4,-0.7 -4,-0.2 0.526 62.4-125.3 76.1 142.2 -2.3 8.3 37.7 35 14ML G 0 0 11 -9,-0.1 211,-0.1 211,-0.0 -2,-0.0 -0.931 360.0 360.0-121.3 146.9 -1.4 11.4 35.8 36 15 L R 0 0 280 -2,-0.4 210,-0.0 209,-0.2 -1,-0.0 0.603 360.0 360.0 93.4 360.0 -3.0 14.9 35.7 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 135.0 4.2 -9.0 19.6 39 17 H V B +C 230 0C 11 191,-1.8 191,-1.0 1,-0.2 143,-0.1 -0.856 360.0 2.4-102.6 137.9 2.1 -11.8 21.4 40 18 H E S S+ 0 0 138 141,-0.4 2,-0.2 -2,-0.4 -1,-0.2 0.840 102.9 121.5 53.8 43.4 -1.4 -10.7 22.8 41 19 H G - 0 0 20 -3,-0.4 153,-0.2 153,-0.1 2,-0.2 -0.659 55.0-128.8-120.1 171.8 -0.9 -7.1 21.5 42 20 H S E -D 193 0D 59 151,-2.6 151,-2.5 -2,-0.2 2,-0.0 -0.706 33.5 -73.7-122.4 176.7 -3.3 -5.4 19.0 43 21 H D E -D 192 0D 95 149,-0.2 149,-0.2 -2,-0.2 -1,-0.1 -0.393 52.8-122.0 -67.8 149.2 -3.0 -3.5 15.8 44 22 H A - 0 0 11 147,-2.7 2,-0.3 59,-0.1 -1,-0.1 -0.217 22.3-109.3 -84.2 177.7 -1.5 -0.0 16.1 45 23 H E > - 0 0 60 1,-0.1 3,-1.7 -2,-0.1 4,-0.4 -0.760 43.6 -90.4-105.3 154.8 -3.2 3.2 15.0 46 24 H I T 3 S+ 0 0 89 -2,-0.3 -1,-0.1 1,-0.3 57,-0.1 -0.433 116.1 10.7 -64.2 140.9 -1.9 5.0 12.0 47 25 H G T 3 S+ 0 0 11 54,-0.1 -33,-0.3 104,-0.1 -1,-0.3 0.730 92.9 119.7 61.8 26.0 0.7 7.5 13.4 48 26 H M S < S+ 0 0 5 -3,-1.7 -2,-0.1 1,-0.2 3,-0.1 0.877 85.1 23.9 -87.3 -40.7 0.8 6.0 16.9 49 27 H S S > S+ 0 0 12 -4,-0.4 3,-2.9 1,-0.1 -1,-0.2 -0.534 71.0 166.7-123.8 65.5 4.5 5.0 16.8 50 28 H P T 3 S+ 0 0 3 0, 0.0 103,-0.8 0, 0.0 51,-0.2 0.661 75.4 58.1 -53.2 -21.8 6.0 7.5 14.3 51 29 H W T 3 S+ 0 0 2 101,-0.2 18,-1.2 -3,-0.1 2,-0.3 0.439 77.1 117.3 -91.2 0.6 9.5 6.6 15.4 52 30 H Q E < -L 68 0E 6 -3,-2.9 49,-0.8 16,-0.2 2,-0.3 -0.578 44.7-171.0 -75.1 131.3 9.2 2.9 14.7 53 31 H V E -LM 67 100E 0 14,-2.8 14,-1.1 -2,-0.3 2,-0.4 -0.730 15.3-145.0-115.6 162.1 11.6 1.8 12.0 54 32 H M E -LM 66 99E 0 45,-1.3 45,-2.5 -2,-0.3 2,-0.6 -0.989 10.1-144.8-125.5 136.2 11.8 -1.5 10.3 55 33 H L E -LM 65 98E 0 10,-2.7 9,-2.0 -2,-0.4 10,-0.8 -0.936 25.8-172.1-103.3 127.3 15.3 -2.8 9.4 56 34 H F E -LM 63 97E 0 41,-2.8 41,-2.5 -2,-0.6 2,-0.2 -0.924 14.8-136.6-120.1 146.3 14.8 -4.6 6.1 57 35 H R E - M 0 96E 68 5,-2.5 5,-0.2 -2,-0.4 39,-0.2 -0.627 7.3-140.0 -98.5 160.8 17.4 -6.7 4.3 58 36 H K S S+ 0 0 41 37,-1.3 -1,-0.2 1,-0.3 38,-0.1 0.960 80.2 45.5 -86.1 -70.9 18.0 -6.6 0.6 59 36AH S S S+ 0 0 103 1,-0.2 -1,-0.3 36,-0.1 2,-0.1 -0.971 125.0 22.5-120.9 132.1 18.6 -10.1 -0.5 60 37 H P S S- 0 0 80 0, 0.0 2,-1.2 0, 0.0 -1,-0.2 0.784 101.6-131.8 -54.2 153.5 16.5 -12.0 0.5 61 38 H Q + 0 0 66 -2,-0.1 232,-0.3 -5,-0.1 2,-0.3 -0.668 54.1 138.7 -79.5 98.5 14.1 -9.1 1.1 62 39 H E - 0 0 67 -2,-1.2 -5,-2.5 -5,-0.2 2,-0.1 -0.984 58.0-101.4-144.7 154.9 13.0 -9.9 4.7 63 40 H L E +L 56 0E 32 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.471 36.2 173.6 -73.0 147.1 12.3 -8.1 8.0 64 41 H L E - 0 0 28 -9,-2.0 2,-0.2 1,-0.5 170,-0.2 0.675 54.9 -32.8-120.2 -57.5 15.2 -8.4 10.4 65 42 H b E -L 55 0E 4 -10,-0.8 -10,-2.7 170,-0.1 -1,-0.5 -0.857 55.5-107.5-154.2-175.2 14.5 -6.2 13.4 66 43 H G E +L 54 0E 3 170,-2.4 12,-0.4 169,-0.3 2,-0.3 -0.556 33.6 178.8-113.8 178.7 12.7 -2.9 14.4 67 44 H A E -L 53 0E 0 -14,-1.1 -14,-2.8 -2,-0.2 2,-0.3 -0.938 22.4-116.6-169.2 174.4 14.6 0.3 15.4 68 45 H S E -LN 52 76E 0 8,-1.9 8,-2.5 -2,-0.3 2,-0.5 -0.904 17.0-126.2-127.5 157.9 13.6 3.8 16.5 69 46 H L E + N 0 75E 0 -18,-1.2 86,-1.9 -2,-0.3 6,-0.2 -0.912 30.7 168.8-102.4 125.7 14.3 7.2 14.8 70 47 H I - 0 0 0 4,-2.5 2,-0.3 -2,-0.5 5,-0.1 0.601 69.1 -1.8-112.6 -25.7 16.0 9.6 17.3 71 48 H S S S- 0 0 1 3,-0.9 3,-0.3 -70,-0.1 -1,-0.3 -0.876 92.6 -83.7-149.6 179.1 17.1 12.5 15.0 72 49 H D S S+ 0 0 45 -2,-0.3 74,-1.9 1,-0.2 72,-0.1 0.568 128.5 32.3 -72.7 -1.6 16.7 12.9 11.2 73 50 H R S S+ 0 0 88 72,-0.2 69,-2.2 1,-0.1 2,-0.5 0.482 104.9 81.0-127.9 -7.5 19.9 10.9 10.6 74 51 H W E - O 0 141E 0 -3,-0.3 -4,-2.5 67,-0.2 -3,-0.9 -0.888 44.7-175.9-119.6 134.3 20.0 8.3 13.4 75 52 H V E -NO 69 140E 0 65,-3.0 65,-2.7 -2,-0.5 2,-0.5 -0.885 14.1-152.0-113.3 146.5 18.3 5.0 14.0 76 53 H L E +NO 68 139E 0 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.2 -0.979 27.0 151.6-119.6 124.2 18.8 3.1 17.2 77 54 H T E - O 0 138E 0 61,-2.7 61,-2.3 -2,-0.5 2,-0.5 -0.754 49.0 -78.4-138.6-171.8 18.5 -0.7 17.3 78 55 H A > - 0 0 0 -12,-0.4 3,-2.2 59,-0.2 4,-0.4 -0.768 35.0-131.8 -94.1 129.7 19.8 -3.7 19.3 79 56 H A G >> S+ 0 0 0 -2,-0.5 4,-2.2 1,-0.3 3,-2.0 0.852 102.3 67.9 -53.5 -34.2 23.3 -4.8 18.4 80 57 H H G 34 S+ 0 0 23 1,-0.3 -1,-0.3 2,-0.2 156,-0.1 0.417 87.3 69.4 -72.2 13.9 22.3 -8.4 18.1 81 58 H b G <4 S+ 0 0 0 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.623 114.6 26.3 -95.0 -16.5 20.3 -7.5 14.9 82 59 H L T <4 S+ 0 0 1 -3,-2.0 9,-2.8 -4,-0.4 2,-0.5 0.744 128.9 31.3-111.9 -40.4 23.6 -6.8 13.2 83 60 H L E < +R 90 0F 45 -4,-2.2 7,-0.3 7,-0.2 -1,-0.3 -0.950 54.5 143.1-127.1 112.6 26.2 -9.0 14.8 84 60AH Y E > > -R 89 0F 53 5,-2.7 3,-2.3 -2,-0.5 5,-1.5 -0.588 22.1-173.7-148.7 78.8 25.5 -12.4 16.4 85 60BH P G > 5S+ 0 0 45 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.690 77.5 71.2 -45.8 -38.0 28.5 -14.7 15.6 86 60CH P G 3 5S+ 0 0 67 0, 0.0 44,-0.0 0, 0.0 0, 0.0 0.735 114.7 30.3 -49.3 -25.9 27.0 -17.9 17.1 87 60DH W G < 5S- 0 0 179 -3,-2.3 3,-0.1 2,-0.1 -3,-0.0 0.011 117.2-112.3-122.7 21.9 24.8 -17.6 13.9 88 60EH D T < 5 + 0 0 147 -3,-1.9 2,-0.5 1,-0.2 -5,-0.0 0.898 62.1 158.0 48.1 43.6 27.4 -15.9 11.7 89 60FH K E < +R 84 0F 46 -5,-1.5 -5,-2.7 2,-0.0 -1,-0.2 -0.882 5.5 141.6-100.7 130.2 25.3 -12.8 11.7 90 60GH N E -R 83 0F 109 -2,-0.5 -7,-0.2 -7,-0.3 2,-0.2 -0.571 27.0-172.2-167.8 86.8 27.4 -9.7 10.8 91 60HH F - 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