==== 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 23-MAR-00 1EOJ . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.J.SLON-USAKIEWICZ,J.SIVARAMAN,Y.LI,M.CYGLER,Y.KONISHI . 291 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12644.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 61.2 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 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 . 2 0.7 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 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 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 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 . 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 1DA G 0 0 49 0, 0.0 65,-0.1 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 136.2 15.3 47.3 14.9 2 1CA G + 0 0 45 62,-0.1 3,-0.4 3,-0.1 62,-0.0 0.358 360.0 76.1-170.0 -15.0 15.1 47.1 18.7 3 1BA A S S+ 0 0 91 1,-0.2 146,-0.0 146,-0.0 0, 0.0 0.755 108.4 38.9 -79.7 -23.4 13.5 50.3 20.1 4 1AA D S > S+ 0 0 70 144,-0.0 3,-1.3 2,-0.0 -1,-0.2 0.194 90.2 141.0-108.8 13.3 10.1 48.9 19.0 5 1 A a T 3 + 0 0 18 -3,-0.4 143,-0.2 1,-0.2 -3,-0.1 -0.085 61.6 21.0 -57.7 151.9 10.9 45.3 19.9 6 2 A G T 3 S+ 0 0 0 141,-2.2 236,-1.0 235,-0.2 2,-0.7 0.422 91.6 111.4 72.0 -2.1 8.3 43.1 21.5 7 3 A L < - 0 0 33 -3,-1.3 -1,-0.1 140,-0.3 234,-0.1 -0.925 62.0-142.3-109.0 108.7 5.3 45.1 20.2 8 4 A R > > - 0 0 0 -2,-0.7 5,-1.9 1,-0.1 3,-1.4 -0.556 6.8-139.5 -74.7 127.0 3.3 43.2 17.6 9 5 A P T 3 5S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.863 103.9 42.7 -51.8 -37.3 1.9 45.2 14.7 10 6 A L T 3 5S+ 0 0 28 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.496 129.6 18.6 -92.6 -2.5 -1.3 43.2 14.8 11 7 A F T X>>S+ 0 0 14 -3,-1.4 5,-2.5 29,-0.1 3,-1.8 0.458 126.2 29.2-127.3 -85.0 -1.8 43.1 18.6 12 8 A E G >45S+ 0 0 30 1,-0.3 3,-1.4 3,-0.2 -5,-0.1 0.881 119.7 54.1 -48.9 -49.5 -0.1 45.5 20.9 13 9 A K G 34 - 0 0 9 -2,-0.3 3,-0.6 23,-0.1 4,-0.4 -0.378 35.7 -95.8 -80.6 167.7 -4.4 37.4 21.4 19 14AA K T 3 S+ 0 0 176 1,-0.2 -1,-0.1 2,-0.1 4,-0.1 0.754 115.4 22.3 -54.2 -33.7 -6.5 34.4 22.4 20 14BA T T >> S+ 0 0 39 1,-0.1 3,-0.8 2,-0.1 4,-0.7 0.357 86.8 100.3-124.0 11.8 -4.3 33.1 25.2 21 14CA E H X> S+ 0 0 3 -3,-0.6 4,-2.1 1,-0.2 3,-0.8 0.847 76.7 66.3 -67.4 -28.4 -2.0 35.9 26.4 22 14DA R H 3> S+ 0 0 150 -4,-0.4 4,-2.7 1,-0.3 -1,-0.2 0.849 93.9 61.8 -58.2 -34.0 -4.3 36.5 29.5 23 14EA E H <> S+ 0 0 41 -3,-0.8 4,-0.7 2,-0.2 -1,-0.3 0.884 105.4 45.7 -59.8 -39.8 -3.2 33.0 30.6 24 14FA L H XX S+ 0 0 0 -3,-0.8 3,-1.2 -4,-0.7 4,-0.6 0.973 113.3 48.5 -68.2 -51.7 0.4 34.2 30.8 25 14GA L H >< S+ 0 0 51 -4,-2.1 3,-0.9 1,-0.3 -2,-0.2 0.850 107.8 55.0 -58.8 -35.5 -0.4 37.5 32.6 26 14HA E H 3< S+ 0 0 144 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.707 102.6 57.1 -72.4 -20.0 -2.6 35.7 35.2 27 14IA S H << S+ 0 0 22 -3,-1.2 2,-2.2 -4,-0.7 -1,-0.2 0.596 77.4 98.5 -84.5 -14.1 0.3 33.4 36.1 28 14JA Y << 0 0 25 -3,-0.9 -1,-0.1 -4,-0.6 136,-0.1 -0.523 360.0 360.0 -77.7 81.0 2.5 36.4 37.0 29 14KA I 0 0 179 -2,-2.2 -1,-0.1 0, 0.0 -3,-0.1 -0.630 360.0 360.0 82.5 360.0 1.8 36.1 40.7 30 ! 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 31 16 A I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 129.0 4.4 21.3 19.5 32 17 A V B +A 222 0A 0 190,-2.8 190,-1.3 1,-0.2 143,-0.1 -0.835 360.0 0.5 -99.2 130.5 2.4 18.6 21.4 33 18 A E S S+ 0 0 120 141,-0.5 -1,-0.2 -2,-0.5 187,-0.2 0.794 102.3 124.2 64.6 33.4 -1.0 19.6 22.8 34 19 A G - 0 0 28 -3,-0.5 2,-0.3 152,-0.1 152,-0.2 -0.190 51.8-124.0-103.9-163.3 -0.9 23.1 21.4 35 20 A S E -B 185 0B 60 150,-1.9 150,-2.7 -2,-0.1 2,-0.1 -0.929 35.5 -74.9-143.2 165.0 -3.2 25.0 19.1 36 21 A D E -B 184 0B 99 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.402 51.2-124.8 -61.3 133.1 -3.1 26.9 15.8 37 22 A A - 0 0 6 146,-3.1 2,-0.2 59,-0.1 -1,-0.1 -0.417 23.5-110.9 -77.2 157.2 -1.4 30.3 16.2 38 23 A E > - 0 0 55 1,-0.1 3,-1.9 -2,-0.1 4,-0.3 -0.502 44.9 -86.3 -83.7 155.5 -3.2 33.5 15.2 39 24 A I T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.440 116.6 8.4 -60.7 133.1 -1.9 35.4 12.1 40 25 A G T 3 S+ 0 0 11 55,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.533 90.3 126.0 72.1 7.7 0.8 37.7 13.3 41 26 A M S < S+ 0 0 4 -3,-1.9 -2,-0.1 1,-0.3 -33,-0.1 0.802 83.9 22.6 -67.2 -32.9 0.9 36.3 16.9 42 27 A S > + 0 0 12 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.605 68.3 169.7-135.9 74.9 4.6 35.6 16.8 43 28 A P T 3 S+ 0 0 2 0, 0.0 103,-2.0 0, 0.0 51,-0.1 0.539 77.3 59.9 -65.9 -6.8 6.2 37.9 14.2 44 29 A W T 3 S+ 0 0 2 101,-0.2 18,-1.9 103,-0.1 104,-0.1 0.506 76.2 117.9 -96.6 -7.8 9.7 37.0 15.4 45 30 A Q E < -J 61 0C 3 -3,-2.0 49,-0.9 16,-0.2 50,-0.3 -0.405 45.1-171.2 -63.7 130.1 9.3 33.3 14.6 46 31 A V E -JK 60 93C 0 14,-2.2 14,-1.3 47,-0.2 2,-0.5 -0.897 18.6-137.1-123.0 150.8 11.7 32.2 11.9 47 32 A M E -JK 59 92C 0 45,-1.9 45,-2.2 -2,-0.3 2,-0.6 -0.967 13.2-145.9-111.1 120.6 12.0 28.9 10.1 48 33 A L E -JK 58 91C 0 10,-2.9 9,-2.9 -2,-0.5 10,-1.0 -0.815 28.7-170.4 -84.3 124.1 15.5 27.4 9.7 49 34 A F E -JK 56 90C 0 41,-2.7 41,-2.0 -2,-0.6 2,-0.3 -0.943 22.3-133.6-129.4 138.3 15.5 25.7 6.3 50 35 A R E > -JK 55 89C 50 5,-2.5 5,-0.6 -2,-0.4 39,-0.2 -0.629 8.5-153.6 -82.9 143.1 17.9 23.4 4.3 51 36 A K T 5S+ 0 0 83 37,-2.1 3,-0.3 -2,-0.3 -1,-0.1 0.914 85.1 53.4 -81.7 -46.0 18.6 24.2 0.7 52 36AA S T 5S+ 0 0 72 36,-0.4 2,-1.1 1,-0.3 37,-0.0 0.923 123.0 18.0 -59.7-104.3 19.4 20.6 -0.5 53 37 A P T 5S- 0 0 59 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 -0.669 101.3-120.3 -73.8 110.9 16.5 18.5 0.5 54 38 A Q T 5 + 0 0 58 -2,-1.1 233,-0.4 -3,-0.3 2,-0.3 -0.335 59.9 150.0 -47.2 93.9 14.1 21.4 1.0 55 39 A E E < -J 50 0C 47 -2,-0.8 -5,-2.5 -5,-0.6 2,-0.3 -0.988 55.3-112.6-140.6 149.9 13.3 20.7 4.7 56 40 A L E +J 49 0C 2 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.567 35.0 174.3 -73.3 131.4 12.4 22.4 8.0 57 41 A L E - 0 0 7 -9,-2.9 228,-1.1 1,-0.5 169,-0.3 0.779 54.8 -36.9-104.4 -52.9 15.4 22.0 10.3 58 42 A b E -J 48 0C 0 -10,-1.0 -10,-2.9 226,-0.1 -1,-0.5 -0.909 57.2 -96.3-159.1 179.5 14.5 24.1 13.3 59 43 A G E +J 47 0C 1 169,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.525 39.6 170.7-100.4 172.6 12.8 27.2 14.6 60 44 A A E -J 46 0C 0 -14,-1.3 -14,-2.2 -2,-0.2 2,-0.3 -0.910 21.8-120.1-165.7-177.9 14.6 30.4 15.3 61 45 A S E -JL 45 69C 0 8,-2.2 8,-2.8 -2,-0.3 2,-0.6 -0.996 13.1-122.2-145.2 151.2 13.8 34.0 16.2 62 46 A L E + L 0 68C 0 -18,-1.9 86,-2.1 -2,-0.3 6,-0.2 -0.801 28.6 168.1 -92.4 118.6 14.4 37.5 14.8 63 47 A I S S- 0 0 17 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.513 70.5 -9.4-107.0 -8.4 16.1 39.8 17.3 64 48 A S S S- 0 0 20 3,-1.1 3,-0.4 85,-0.1 -1,-0.3 -0.946 87.9 -76.7-168.3-179.7 16.9 42.6 14.8 65 49 A D S S+ 0 0 60 -2,-0.3 74,-2.5 1,-0.2 72,-0.1 0.674 129.5 22.0 -66.1 -15.5 16.8 43.4 11.1 66 50 A R S S+ 0 0 69 72,-0.2 69,-2.9 -65,-0.1 2,-0.4 0.366 108.8 80.7-134.4 5.5 19.9 41.4 10.5 67 51 A W E - M 0 134C 13 -3,-0.4 -4,-2.2 67,-0.2 -3,-1.1 -0.967 46.8-173.7-125.8 132.0 20.3 38.9 13.4 68 52 A V E -LM 62 133C 0 65,-2.4 65,-2.3 -2,-0.4 2,-0.4 -0.953 12.1-151.5-120.3 135.9 18.6 35.6 14.0 69 53 A L E +LM 61 132C 0 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.3 -0.873 28.6 143.5-108.9 140.7 18.9 33.6 17.2 70 54 A T E - M 0 131C 0 61,-2.3 61,-2.2 -2,-0.4 2,-0.3 -0.873 50.6 -70.7-156.3-174.3 18.7 29.8 17.4 71 55 A A > - 0 0 0 -12,-0.4 3,-1.0 -2,-0.3 4,-0.4 -0.732 32.4-135.6 -90.4 142.6 20.1 26.7 19.2 72 56 A A G >> S+ 0 0 0 -2,-0.3 4,-3.1 1,-0.2 3,-1.5 0.818 101.6 67.7 -67.3 -28.5 23.6 25.6 18.3 73 57 A H G 34 S+ 0 0 0 1,-0.3 -1,-0.2 2,-0.2 211,-0.1 0.741 90.5 64.1 -64.6 -21.5 22.5 21.9 18.1 74 58 A b G <4 S+ 0 0 0 -3,-1.0 -1,-0.3 1,-0.1 -2,-0.2 0.803 116.6 28.2 -69.4 -27.3 20.5 22.9 15.0 75 59 A L T <4 S+ 0 0 0 -3,-1.5 9,-2.5 -4,-0.4 2,-0.4 0.770 130.2 29.6-103.2 -34.5 23.8 23.8 13.3 76 60 A L E < +P 83 0D 33 -4,-3.1 -1,-0.3 7,-0.2 7,-0.2 -0.937 55.9 142.1-138.1 111.8 26.3 21.5 15.0 77 60AA Y E > > -P 82 0D 40 5,-2.8 3,-2.3 -2,-0.4 5,-1.7 -0.545 19.0-176.9-147.7 78.4 25.6 18.1 16.4 78 60BA P G > 5S+ 0 0 44 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 0.784 77.4 68.8 -47.0 -40.0 28.5 15.7 15.7 79 60CA P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.764 111.2 34.8 -55.9 -23.9 26.8 12.6 17.3 80 60DA W G < 5S- 0 0 126 -3,-2.3 -3,-0.0 2,-0.1 0, 0.0 0.099 119.6-108.7-112.3 18.3 24.3 12.7 14.3 81 60EA D T < 5 + 0 0 155 -3,-2.5 2,-0.5 1,-0.2 -5,-0.0 0.812 68.2 151.4 56.8 37.7 27.0 13.9 11.8 82 60FA K E < +P 77 0D 62 -5,-1.7 -5,-2.8 -9,-0.0 -1,-0.2 -0.870 6.4 143.6-104.2 124.6 25.4 17.3 11.6 83 60GA N E -P 76 0D 114 -2,-0.5 -7,-0.2 -7,-0.2 2,-0.2 -0.587 24.7-172.1-160.3 87.5 27.6 20.3 10.8 84 60HA F - 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