==== 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 18-SEP-98 4THN . COMPND 2 MOLECULE: ALPHA-THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.LOMBARDI,G.DE SIMONE,F.NASTRI,S.GALDIERO,R.DELLA MORTE,N.S . 303 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13542.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 26.1 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 . 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 . 24 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 8.9 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 1 1 0 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 . 3 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 . 6 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 7 0, 0.0 2,-0.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 6.8 20.3 13.6 18.7 2 1GL F B > +A 5 0A 109 3,-2.0 3,-1.0 68,-0.2 155,-0.7 -0.921 360.0 8.9 177.1-154.7 21.3 13.5 22.4 3 1FL G B 3 S+b 157 0B 14 1,-0.3 156,-0.2 -2,-0.3 -1,-0.1 -0.144 130.5 16.7 -48.5 140.2 20.1 14.0 25.9 4 1EL S T 3 S- 0 0 35 153,-1.9 2,-1.1 154,-0.4 -1,-0.3 0.881 115.0-106.3 58.3 35.0 16.3 14.4 26.1 5 1DL G B < S-A 2 0A 0 -3,-1.0 -3,-2.0 152,-0.4 151,-0.2 -0.224 77.7 -18.2 51.4 -86.9 16.4 12.9 22.6 6 1CL E - 0 0 54 -2,-1.1 65,-0.1 -5,-0.2 151,-0.0 -0.736 63.7 -96.9-139.0-175.2 15.6 15.9 20.4 7 1BL A S S+ 0 0 74 -2,-0.2 -1,-0.1 1,-0.2 149,-0.0 0.870 126.5 17.3 -73.5 -47.3 14.2 19.5 20.3 8 1AL D S > S+ 0 0 73 147,-0.1 3,-1.3 2,-0.0 -1,-0.2 0.061 104.5 145.1-106.7 9.1 10.6 18.7 19.2 9 1 L a T 3 + 0 0 0 1,-0.2 146,-0.2 -5,-0.2 147,-0.1 -0.171 55.3 17.8 -53.3 145.5 11.4 15.2 20.3 10 2 L G T 3 S+ 0 0 0 144,-2.2 241,-0.9 240,-0.1 2,-0.6 0.184 89.6 111.8 81.7 -15.8 8.7 13.0 21.8 11 3 L L < - 0 0 32 -3,-1.3 -1,-0.1 239,-0.2 239,-0.1 -0.870 61.5-138.1 -98.0 114.3 5.6 15.0 20.6 12 4 L R > > - 0 0 0 -2,-0.6 5,-2.3 1,-0.1 3,-1.6 -0.508 3.6-141.8 -77.4 128.5 3.5 13.1 18.0 13 5 L P T 3 5S+ 0 0 21 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.775 102.7 44.6 -55.9 -34.6 2.1 14.9 15.1 14 6 L L T 3 5S+ 0 0 28 33,-0.4 34,-0.1 136,-0.3 136,-0.0 0.452 132.1 13.4 -93.4 -2.3 -1.2 13.0 15.1 15 7 L F T X>>S+ 0 0 13 -3,-1.6 3,-2.9 32,-0.1 5,-2.1 0.361 125.7 35.0-130.6 -91.5 -1.6 13.2 18.9 16 8 L E G >45S+ 0 0 28 1,-0.3 3,-1.5 3,-0.2 -5,-0.1 0.906 120.7 50.4 -40.9 -49.9 0.3 15.5 21.2 17 9 L K G 34> S+ 0 0 30 2,-0.1 4,-0.8 1,-0.0 3,-0.6 0.461 82.2 100.5-134.8 -0.4 -4.0 3.1 25.6 25 14CL E H >> S+ 0 0 6 -3,-0.3 4,-2.1 1,-0.2 3,-0.6 0.825 75.9 68.5 -60.4 -28.2 -1.8 5.9 27.1 26 14DL R H 3> S+ 0 0 156 -4,-0.4 4,-3.0 1,-0.2 5,-0.3 0.965 93.5 61.0 -51.6 -46.3 -4.2 6.2 30.1 27 14EL E H <> S+ 0 0 67 -3,-0.6 4,-0.8 1,-0.2 -1,-0.2 0.848 109.3 41.8 -41.6 -48.9 -2.9 2.7 31.1 28 14FL L H XX S+ 0 0 0 -4,-0.8 3,-2.5 -3,-0.6 4,-1.0 0.993 111.4 52.5 -64.4 -62.6 0.6 4.1 31.4 29 14GL L H 3< S+ 0 0 26 -4,-2.1 6,-2.4 1,-0.3 3,-0.4 0.802 109.6 51.9 -46.2 -36.5 -0.3 7.3 33.1 30 14HL E H >< S+ 0 0 108 -4,-3.0 3,-0.5 -5,-0.3 -1,-0.3 0.752 98.7 62.8 -75.3 -27.7 -2.1 5.4 35.7 31 14IL S H << S+ 0 0 21 -3,-2.5 2,-0.3 -4,-0.8 -1,-0.2 0.765 85.0 74.8 -69.4 -25.6 0.8 3.1 36.5 32 14JL Y T 3< S- 0 0 10 -4,-1.0 2,-1.5 -3,-0.4 -1,-0.3 0.061 124.1-105.2 -74.0 28.1 2.8 6.0 37.6 33 14KL I S < S+ 0 0 145 -3,-0.5 -1,-0.2 -2,-0.3 -2,-0.1 -0.055 104.0 4.8 68.8 -32.6 0.5 5.7 40.6 34 14LL D S S- 0 0 92 -2,-1.5 -4,-0.2 -5,-0.3 -5,-0.1 -0.336 76.3-154.6 178.7 92.2 -1.0 8.8 38.9 35 14ML G 0 0 4 -6,-2.4 210,-0.1 -9,-0.2 -6,-0.0 -0.315 360.0 360.0 -68.9 149.7 -0.0 10.3 35.6 36 15 L R 0 0 224 -2,-0.0 -1,-0.2 0, 0.0 209,-0.0 0.086 360.0 360.0 166.5 360.0 -0.6 14.0 34.9 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 1 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 131.7 4.4 -9.1 19.8 39 17 H V B +C 231 0C 10 192,-2.9 192,-1.5 1,-0.2 143,-0.1 -0.890 360.0 0.9-104.1 123.0 2.3 -11.7 21.9 40 18 H E S S+ 0 0 137 -2,-0.5 -1,-0.2 141,-0.4 189,-0.1 0.804 102.0 124.4 68.4 31.8 -1.1 -10.5 23.3 41 19 H G - 0 0 28 -3,-0.3 2,-0.3 154,-0.1 154,-0.2 -0.193 49.8-128.0-102.7-159.9 -0.9 -7.1 21.7 42 20 H S E -D 194 0D 45 152,-1.5 152,-2.8 -2,-0.1 2,-0.4 -0.877 34.8 -69.9-144.5 176.2 -3.1 -5.2 19.5 43 21 H D E -D 193 0D 112 -2,-0.3 150,-0.2 150,-0.2 2,-0.2 -0.571 49.2-126.5 -72.3 125.4 -3.1 -3.3 16.2 44 22 H A - 0 0 4 148,-2.7 148,-0.1 -2,-0.4 3,-0.1 -0.530 23.0-118.8 -75.0 137.5 -1.3 0.1 16.4 45 23 H E > - 0 0 68 -2,-0.2 3,-1.9 1,-0.2 4,-0.2 -0.308 43.4 -83.0 -69.6 153.6 -3.1 3.2 15.3 46 24 H I T 3 S+ 0 0 85 1,-0.3 -1,-0.2 2,-0.1 57,-0.1 -0.320 115.6 9.3 -61.1 132.5 -1.8 5.1 12.4 47 25 H G T 3 S+ 0 0 13 2,-0.1 -33,-0.4 104,-0.1 -1,-0.3 0.636 87.6 128.7 75.8 13.5 1.0 7.6 13.5 48 26 H M S < S+ 0 0 5 -3,-1.9 -2,-0.1 1,-0.3 -36,-0.1 0.656 82.3 18.2 -72.7 -24.4 1.1 6.0 17.0 49 27 H S > + 0 0 13 -4,-0.2 3,-1.4 102,-0.1 -1,-0.3 -0.647 66.9 172.5-145.2 76.9 5.0 5.5 17.0 50 28 H P T 3 S+ 0 0 3 0, 0.0 103,-1.6 0, 0.0 99,-0.1 0.547 75.4 62.0 -74.0 1.6 6.5 7.7 14.4 51 29 H W T 3 S+ 0 0 5 101,-0.2 18,-3.5 103,-0.1 104,-0.1 0.638 75.3 117.0 -95.6 -16.7 10.0 6.8 15.5 52 30 H Q E < -L 68 0E 7 -3,-1.4 49,-0.7 16,-0.2 2,-0.3 -0.195 47.8-163.1 -53.9 138.7 9.7 3.1 14.8 53 31 H V E -LM 67 100E 0 14,-2.2 14,-0.9 47,-0.1 2,-0.6 -0.943 15.5-133.2-133.9 153.0 12.0 1.8 12.2 54 32 H M E -LM 66 99E 0 45,-2.3 45,-2.2 -2,-0.3 2,-0.7 -0.917 6.5-154.1-112.9 116.3 12.5 -1.3 10.0 55 33 H L E -LM 65 98E 0 10,-2.2 9,-3.4 -2,-0.6 10,-0.6 -0.725 27.4-167.6 -80.8 111.4 15.7 -3.1 9.6 56 34 H F E -LM 63 97E 1 41,-4.3 41,-4.1 -2,-0.7 2,-0.6 -0.940 21.6-127.7-120.2 125.2 15.3 -4.6 6.3 57 35 H R E > -LM 62 96E 79 5,-4.2 5,-1.6 -2,-0.6 39,-0.2 -0.517 13.8-147.9 -67.9 110.1 17.4 -7.2 4.6 58 36 H K T 5S+ 0 0 39 37,-1.1 3,-0.2 -2,-0.6 -1,-0.1 0.915 78.9 33.2 -41.2 -60.3 18.5 -6.1 1.2 59 36AH S T 5S+ 0 0 93 36,-0.4 -1,-0.2 1,-0.4 2,-0.2 -0.883 118.1 33.0-164.1 126.9 18.5 -9.6 -0.2 60 37 H P T 5S- 0 0 77 0, 0.0 2,-0.5 0, 0.0 -1,-0.4 0.337 107.4-124.7 -58.1 133.6 16.8 -11.9 0.4 61 38 H Q T 5 + 0 0 54 -3,-0.2 237,-0.4 -2,-0.2 2,-0.3 -0.394 60.4 130.7 -60.6 108.7 14.5 -9.0 0.9 62 39 H E E < -L 57 0E 78 -5,-1.6 -5,-4.2 -2,-0.5 2,-0.2 -0.975 60.9 -90.4-164.5 151.7 13.3 -9.6 4.4 63 40 H L E +L 56 0E 27 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.462 34.8 177.6 -70.7 135.4 12.7 -8.0 7.8 64 41 H L E - 0 0 33 -9,-3.4 2,-0.3 1,-0.4 -8,-0.2 0.848 51.6 -43.2 -99.7 -61.0 15.6 -8.1 10.2 65 42 H b E -L 55 0E 6 -10,-0.6 -10,-2.2 171,-0.1 -1,-0.4 -0.915 56.6 -95.0-156.3-173.5 14.9 -6.3 13.4 66 43 H G E +L 54 0E 4 171,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.434 38.1 163.5-105.9-178.3 13.4 -3.1 14.7 67 44 H A E -L 53 0E 0 -14,-0.9 -14,-2.2 -2,-0.2 2,-0.3 -0.913 24.6-115.3-174.5-171.7 15.1 0.1 15.6 68 45 H S E -LN 52 76E 0 8,-1.2 8,-1.9 -2,-0.3 2,-0.7 -0.999 15.2-112.5-153.4 151.3 14.1 3.8 16.2 69 46 H L E + N 0 75E 0 -18,-3.5 86,-2.2 -2,-0.3 6,-0.2 -0.610 37.2 158.5 -78.9 112.6 14.4 7.3 15.0 70 47 H I S S- 0 0 0 4,-2.3 2,-0.2 -2,-0.7 -68,-0.2 0.554 70.6 -6.3-111.8 -7.7 16.3 9.4 17.5 71 48 H S S S- 0 0 2 3,-1.0 -1,-0.2 -70,-0.1 75,-0.1 -0.900 83.3 -84.8-161.5-171.4 17.4 12.2 15.0 72 49 H D S S+ 0 0 56 -2,-0.2 74,-2.7 1,-0.2 3,-0.0 0.690 128.5 22.4 -82.6 -12.2 17.3 13.1 11.3 73 50 H R S S+ 0 0 71 72,-0.2 69,-3.0 1,-0.1 2,-0.5 0.427 111.2 83.7-127.0 -5.9 20.4 11.1 10.6 74 51 H W E - O 0 141E 0 67,-0.2 -4,-2.3 217,-0.1 -3,-1.0 -0.915 46.2-175.6-120.5 122.8 20.6 8.6 13.6 75 52 H V E -NO 69 140E 0 65,-3.1 65,-2.3 -2,-0.5 2,-0.5 -0.778 14.3-147.1-108.4 148.6 19.0 5.2 14.1 76 53 H L E +NO 68 139E 0 -8,-1.9 -8,-1.2 -2,-0.3 2,-0.2 -0.950 29.5 143.5-122.0 131.0 19.2 3.2 17.3 77 54 H T E - O 0 138E 0 61,-2.7 61,-1.6 -2,-0.5 2,-0.5 -0.696 48.2 -77.6-142.4-167.0 19.2 -0.6 17.5 78 55 H A >> - 0 0 0 -12,-0.4 3,-2.3 59,-0.2 4,-0.7 -0.923 31.1-132.7-106.0 133.1 20.6 -3.6 19.3 79 56 H A H >> S+ 0 0 0 -2,-0.5 4,-2.7 1,-0.3 3,-1.2 0.817 104.3 62.8 -48.5 -40.8 24.1 -4.9 18.6 80 57 H H H 34 S+ 0 0 1 1,-0.3 -1,-0.3 2,-0.2 157,-0.0 0.605 92.1 65.6 -63.4 -15.7 23.0 -8.5 18.2 81 58 H b H <4 S+ 0 0 1 -3,-2.3 -1,-0.3 1,-0.1 -2,-0.2 0.876 116.1 28.1 -70.7 -36.4 20.8 -7.4 15.3 82 59 H L H << S+ 0 0 1 -3,-1.2 9,-2.1 -4,-0.7 2,-0.4 0.748 130.3 27.6 -92.5 -38.3 24.0 -6.7 13.4 83 60 H L E < +R 90 0F 40 -4,-2.7 -1,-0.2 7,-0.2 7,-0.2 -0.954 50.0 143.4-143.5 127.5 26.5 -9.0 15.0 84 60AH Y E > > -R 89 0F 20 5,-3.2 3,-2.4 -2,-0.4 5,-2.2 -0.566 18.9-173.5-164.5 82.1 26.3 -12.4 16.6 85 60BH P G > 5S+ 0 0 48 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.738 79.2 74.1 -54.9 -33.4 29.2 -14.6 15.9 86 60CH P G 3 5S+ 0 0 61 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.820 113.8 31.8 -56.3 -16.3 27.9 -17.6 17.5 87 60DH W G < 5S- 0 0 140 -3,-2.4 3,-0.1 2,-0.2 0, 0.0 0.099 112.3-109.5-122.4 16.1 25.7 -17.6 14.4 88 60EH D T < 5 + 0 0 151 -3,-1.9 2,-0.8 1,-0.2 0, 0.0 0.740 65.3 154.6 63.1 13.7 27.8 -16.1 11.8 89 60FH K E < +R 84 0F 49 -5,-2.2 -5,-3.2 1,-0.1 -1,-0.2 -0.776 7.2 144.6 -78.6 114.8 25.6 -13.1 12.0 90 60GH N E -R 83 0F 116 -2,-0.8 -7,-0.2 -7,-0.2 -8,-0.1 -0.399 23.4-178.1-153.6 72.5 27.9 -10.3 10.8 91 60HH F - 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