==== 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 1EOL . COMPND 2 MOLECULE: ALPHA THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.J.SLON-USAKIEWICZ,J.SIVARAMAN,Y.LI,M.CYGLER,Y.KONISHI . 292 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12574.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 62.0 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 . 74 25.3 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 . 23 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.0 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 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 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 1DA G 0 0 50 0, 0.0 65,-0.1 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 138.5 15.4 47.4 15.0 2 1CA G + 0 0 50 62,-0.1 62,-0.0 3,-0.1 0, 0.0 0.327 360.0 78.1-177.0 5.1 15.1 46.9 18.7 3 1BA A S S+ 0 0 88 1,-0.1 146,-0.0 146,-0.0 0, 0.0 0.613 105.0 40.1 -97.7 -19.9 13.4 50.0 20.3 4 1AA D S > S+ 0 0 71 144,-0.1 3,-1.2 3,-0.0 -1,-0.1 0.076 91.8 142.7-111.4 16.9 10.0 48.9 19.1 5 1 A a T 3 + 0 0 15 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.171 60.2 18.8 -60.7 149.9 10.8 45.2 20.0 6 2 A G T 3 S+ 0 0 0 141,-2.2 236,-0.9 235,-0.2 2,-0.7 0.444 91.8 112.8 71.7 -0.4 8.2 43.0 21.5 7 3 A L < - 0 0 30 -3,-1.2 -1,-0.1 140,-0.3 234,-0.1 -0.923 61.2-143.2-107.9 108.6 5.2 45.1 20.3 8 4 A R > > - 0 0 0 -2,-0.7 5,-2.1 1,-0.1 3,-1.3 -0.569 6.8-139.2 -75.9 129.4 3.2 43.2 17.7 9 5 A P T 3 5S+ 0 0 15 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.887 103.2 42.5 -51.9 -43.6 1.7 45.2 14.8 10 6 A L T 3 5S+ 0 0 35 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.501 129.9 19.6 -86.6 -3.5 -1.5 43.2 14.8 11 7 A F T X>>S+ 0 0 15 -3,-1.3 5,-2.7 29,-0.1 3,-1.4 0.517 126.6 27.6-126.7 -81.8 -1.9 43.1 18.6 12 8 A E G >45S+ 0 0 31 1,-0.3 3,-1.2 3,-0.2 -5,-0.1 0.891 119.6 55.1 -55.1 -45.4 -0.2 45.5 21.0 13 9 A K G 34 - 0 0 9 -2,-0.3 3,-0.7 1,-0.1 4,-0.4 -0.402 36.5 -96.4 -81.0 166.4 -4.6 37.3 21.4 19 14AA K T 3 S+ 0 0 176 1,-0.2 3,-0.1 2,-0.1 -1,-0.1 0.756 115.1 23.7 -53.0 -34.4 -6.7 34.3 22.5 20 14BA T T >> S+ 0 0 38 1,-0.1 3,-0.9 2,-0.1 4,-0.7 0.369 86.2 99.3-122.0 10.7 -4.4 33.0 25.3 21 14CA E H X> S+ 0 0 3 -3,-0.7 4,-2.1 1,-0.2 3,-0.6 0.813 78.0 66.1 -67.7 -23.8 -2.1 35.9 26.5 22 14DA R H 3> S+ 0 0 148 -4,-0.4 4,-2.5 1,-0.3 -1,-0.2 0.840 93.8 61.3 -63.5 -31.6 -4.4 36.4 29.5 23 14EA E H <> S+ 0 0 43 -3,-0.9 4,-0.6 2,-0.2 -1,-0.3 0.865 105.8 46.1 -62.7 -36.7 -3.4 33.0 30.7 24 14FA L H XX S+ 0 0 0 -4,-0.7 3,-1.2 -3,-0.6 4,-0.7 0.960 113.0 48.1 -70.4 -51.3 0.2 34.2 30.9 25 14GA L H >< S+ 0 0 52 -4,-2.1 3,-0.8 1,-0.3 -2,-0.2 0.842 107.7 56.0 -60.3 -33.9 -0.6 37.4 32.7 26 14HA E H 3< S+ 0 0 144 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.691 103.0 55.6 -73.8 -17.5 -2.8 35.7 35.2 27 14IA S H << S+ 0 0 21 -3,-1.2 2,-2.1 -4,-0.6 -1,-0.2 0.614 77.6 100.9 -87.1 -16.5 0.1 33.4 36.2 28 14JA Y << 0 0 26 -3,-0.8 -1,-0.1 -4,-0.7 136,-0.1 -0.510 360.0 360.0 -74.8 83.2 2.4 36.3 37.1 29 14KA I 0 0 179 -2,-2.1 -1,-0.2 0, 0.0 -3,-0.1 -0.580 360.0 360.0 90.0 360.0 1.8 36.1 40.9 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,-0.4 0.000 360.0 360.0 360.0 126.8 4.4 21.3 19.6 32 17 A V B +A 222 0A 0 190,-2.9 190,-1.4 1,-0.2 143,-0.1 -0.863 360.0 1.2-101.3 133.4 2.4 18.6 21.4 33 18 A E S S+ 0 0 128 141,-0.5 -1,-0.2 -2,-0.5 187,-0.2 0.754 102.1 124.3 64.5 29.4 -1.1 19.5 22.8 34 19 A G - 0 0 27 -3,-0.4 2,-0.3 152,-0.1 152,-0.2 -0.138 51.4-124.8 -99.8-161.2 -0.9 23.0 21.4 35 20 A S E -B 185 0B 61 150,-1.9 150,-2.3 -3,-0.1 2,-0.1 -0.931 34.8 -73.9-145.2 165.3 -3.2 25.0 19.1 36 21 A D E -B 184 0B 101 -2,-0.3 148,-0.2 148,-0.2 2,-0.1 -0.396 50.9-124.3 -61.7 135.6 -3.1 26.9 15.9 37 22 A A - 0 0 6 146,-3.1 2,-0.1 59,-0.1 -1,-0.1 -0.445 23.1-112.3 -79.5 155.4 -1.5 30.3 16.2 38 23 A E > - 0 0 50 -2,-0.1 3,-1.8 1,-0.1 4,-0.3 -0.485 45.3 -84.9 -83.1 157.3 -3.3 33.5 15.2 39 24 A I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.458 116.5 7.1 -63.2 131.7 -2.0 35.4 12.2 40 25 A G T 3 S+ 0 0 11 -2,-0.1 -30,-0.3 55,-0.1 -1,-0.3 0.581 90.2 126.5 71.8 12.4 0.7 37.7 13.4 41 26 A M S < S+ 0 0 4 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.759 83.6 23.0 -71.8 -28.7 0.8 36.2 16.9 42 27 A S > + 0 0 11 -4,-0.3 3,-1.8 102,-0.1 -1,-0.3 -0.597 68.0 168.8-138.4 74.4 4.6 35.6 16.8 43 28 A P T 3 S+ 0 0 1 0, 0.0 103,-2.0 0, 0.0 99,-0.1 0.541 76.9 58.9 -67.7 -4.2 6.1 37.9 14.2 44 29 A W T 3 S+ 0 0 2 101,-0.2 18,-2.4 103,-0.1 2,-0.2 0.456 76.5 117.8-100.0 -6.9 9.6 37.0 15.4 45 30 A Q E < -J 61 0C 4 -3,-1.8 49,-0.9 16,-0.2 50,-0.3 -0.450 45.6-170.5 -64.9 129.9 9.2 33.3 14.7 46 31 A V E -JK 60 93C 0 14,-2.2 14,-1.1 -2,-0.2 2,-0.6 -0.879 19.3-136.1-124.2 152.1 11.7 32.2 12.0 47 32 A M E -JK 59 92C 0 45,-1.9 45,-2.1 -2,-0.3 2,-0.8 -0.964 12.2-147.2-110.9 117.1 12.0 28.9 10.1 48 33 A L E -JK 58 91C 0 10,-3.0 9,-2.7 -2,-0.6 10,-1.1 -0.811 30.7-169.9 -82.6 116.3 15.5 27.5 9.8 49 34 A F E -JK 56 90C 0 41,-2.7 41,-2.3 -2,-0.8 2,-0.3 -0.883 20.5-131.6-120.0 144.4 15.4 25.8 6.4 50 35 A R E > -JK 55 89C 58 5,-3.0 5,-0.6 -2,-0.4 39,-0.2 -0.687 5.6-156.8 -89.8 141.3 17.7 23.5 4.5 51 36 A K T 5S+ 0 0 67 37,-2.1 3,-0.4 -2,-0.3 -1,-0.1 0.889 84.3 52.9 -83.6 -44.3 18.6 24.2 0.8 52 36AA S T 5S+ 0 0 69 36,-0.4 2,-1.4 1,-0.3 37,-0.0 0.920 124.5 17.8 -61.6-103.2 19.5 20.6 -0.3 53 37 A P T 5S- 0 0 57 0, 0.0 2,-0.5 0, 0.0 -1,-0.3 -0.657 102.5-120.1 -74.0 106.1 16.6 18.5 0.7 54 38 A Q T 5 + 0 0 52 -2,-1.4 2,-0.3 -3,-0.4 233,-0.3 -0.254 61.4 151.1 -41.7 93.7 14.2 21.4 1.0 55 39 A E E < -J 50 0C 55 -5,-0.6 -5,-3.0 -2,-0.5 2,-0.3 -0.984 54.9-114.2-141.3 151.0 13.4 20.7 4.7 56 40 A L E +J 49 0C 3 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.639 35.0 171.3 -78.3 131.5 12.5 22.4 8.0 57 41 A L E - 0 0 9 -9,-2.7 228,-1.1 1,-0.4 169,-0.3 0.771 54.8 -29.9-107.2 -53.0 15.4 22.0 10.4 58 42 A b E -J 48 0C 0 -10,-1.1 -10,-3.0 226,-0.1 -1,-0.4 -0.927 56.8-101.3-157.0 175.1 14.5 24.1 13.4 59 43 A G E +J 47 0C 1 169,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.453 39.6 170.8 -95.5 176.7 12.7 27.2 14.7 60 44 A A E -J 46 0C 0 -14,-1.1 -14,-2.2 -2,-0.2 2,-0.3 -0.917 22.3-117.2-169.5-177.7 14.6 30.4 15.4 61 45 A S E -JL 45 69C 0 8,-1.9 8,-2.8 -2,-0.3 2,-0.6 -0.999 12.6-123.6-145.2 149.2 13.8 34.0 16.3 62 46 A L E + L 0 68C 0 -18,-2.4 86,-2.1 -2,-0.3 6,-0.2 -0.769 30.0 166.4 -90.6 115.0 14.3 37.5 14.9 63 47 A I - 0 0 16 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.550 69.4 -8.8-104.3 -11.1 16.1 39.8 17.4 64 48 A S S S- 0 0 19 3,-1.1 -1,-0.2 85,-0.1 3,-0.2 -0.942 87.2 -77.4-165.4-178.0 16.9 42.6 14.9 65 49 A D S S+ 0 0 62 -2,-0.3 74,-2.7 1,-0.2 72,-0.1 0.731 129.5 20.9 -66.6 -19.6 16.8 43.5 11.2 66 50 A R S S+ 0 0 66 72,-0.2 69,-2.9 -65,-0.1 2,-0.4 0.364 109.2 80.8-131.9 6.3 19.9 41.4 10.6 67 51 A W E - M 0 134C 13 -3,-0.2 -4,-2.2 67,-0.2 -3,-1.1 -0.964 47.0-172.6-125.9 133.4 20.2 38.9 13.5 68 52 A V E -LM 62 133C 0 65,-2.5 65,-2.3 -2,-0.4 2,-0.4 -0.952 13.1-148.2-121.2 135.0 18.6 35.6 14.1 69 53 A L E +LM 61 132C 0 -8,-2.8 -8,-1.9 -2,-0.4 2,-0.3 -0.850 29.2 147.4-105.3 138.3 18.9 33.6 17.4 70 54 A T E - M 0 131C 0 61,-2.6 61,-2.3 -2,-0.4 2,-0.3 -0.876 48.7 -76.5-154.1-179.3 18.8 29.8 17.5 71 55 A A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.3 4,-0.4 -0.725 33.0-134.7 -87.2 141.2 20.1 26.7 19.3 72 56 A A G >> S+ 0 0 0 -2,-0.3 4,-2.5 1,-0.3 3,-1.5 0.815 101.6 68.1 -66.2 -28.0 23.6 25.7 18.5 73 57 A H G 34 S+ 0 0 0 1,-0.3 -1,-0.3 2,-0.2 211,-0.1 0.690 89.7 64.9 -66.1 -17.3 22.5 22.0 18.2 74 58 A b G <4 S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.1 -2,-0.2 0.768 115.1 29.3 -73.2 -25.5 20.6 23.0 15.0 75 59 A L T <4 S+ 0 0 0 -3,-1.5 9,-2.6 -4,-0.4 2,-0.4 0.718 130.3 27.4-104.6 -30.1 23.9 23.9 13.4 76 60 A L E < +P 83 0D 34 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.939 55.2 141.6-144.8 116.8 26.4 21.5 15.0 77 60AA Y E > > -P 82 0D 40 5,-3.1 3,-2.0 -2,-0.4 5,-1.5 -0.585 20.8-173.3-154.1 81.9 25.7 18.1 16.6 78 60BA P G > 5S+ 0 0 47 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.796 79.0 70.1 -48.7 -38.1 28.6 15.7 15.9 79 60CA P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.795 111.0 33.5 -54.9 -27.3 26.8 12.7 17.4 80 60DA W G < 5S- 0 0 123 -3,-2.0 0, 0.0 2,-0.1 0, 0.0 0.157 118.3-108.7-110.3 14.7 24.4 12.8 14.4 81 60EA D T < 5 + 0 0 152 -3,-2.2 2,-0.5 1,-0.2 -5,-0.0 0.884 68.5 149.0 59.2 43.2 27.0 14.0 11.9 82 60FA K E < +P 77 0D 62 -5,-1.5 -5,-3.1 2,-0.0 -1,-0.2 -0.939 7.4 144.7-112.8 123.3 25.4 17.5 11.6 83 60GA N E -P 76 0D 116 -2,-0.5 2,-0.2 -7,-0.2 -7,-0.2 -0.619 25.8-170.9-157.6 82.5 27.6 20.5 10.9 84 60HA F - 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