==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-APR-98 1BA8 . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.KRISHNAN,E.ZHANG,K.HAKANSSON,R.K.ARNI,A.TULINSKY,M.S.L.LIM . 290 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12575.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 60.7 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 . 79 27.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.4 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 . 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 . 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 . 20 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 9.7 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 . 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 . 5 4 0 4 3 1 1 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 1EA S 0 0 62 0, 0.0 2,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -93.3 15.0 15.2 25.4 2 1DA G + 0 0 14 148,-0.5 2,-0.2 2,-0.0 5,-0.2 -0.467 360.0 0.8 -78.3 70.7 16.5 13.2 22.4 3 1CA E S S- 0 0 69 -2,-1.9 146,-0.1 3,-0.1 61,-0.1 -0.837 83.7-109.8 153.9-114.6 15.5 15.6 19.6 4 1BA A S S+ 0 0 75 -2,-0.2 -2,-0.0 143,-0.1 145,-0.0 0.041 117.4 31.5-174.2 -46.6 13.6 19.0 20.1 5 1AA D S > S+ 0 0 70 143,-0.1 3,-1.3 3,-0.0 144,-0.1 0.162 101.7 146.8-104.4 6.6 10.1 18.5 18.7 6 1 A a T 3 + 0 0 0 1,-0.2 142,-0.2 142,-0.1 -3,-0.1 -0.031 55.9 9.4 -53.3 146.8 10.9 15.0 20.0 7 2 A G T 3 S+ 0 0 0 140,-2.2 236,-1.7 235,-0.2 2,-0.6 0.381 91.9 111.9 60.6 10.1 8.1 12.7 21.4 8 3 A L < - 0 0 27 -3,-1.3 -1,-0.1 139,-0.2 234,-0.1 -0.969 63.9-138.8-108.5 107.9 5.0 14.9 20.4 9 4 A R > > - 0 0 0 -2,-0.6 3,-2.0 1,-0.1 5,-1.9 -0.577 6.0-136.1 -76.6 131.6 3.2 13.0 17.7 10 5 A P T 3 5S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 133,-0.1 0.869 105.1 38.7 -49.5 -40.3 1.8 14.9 14.7 11 6 A L T 3 5S+ 0 0 31 132,-0.5 30,-0.1 29,-0.3 132,-0.0 0.407 129.9 23.0 -94.8 -2.2 -1.5 13.0 14.8 12 7 A F T X >S+ 0 0 12 -3,-2.0 5,-2.7 28,-0.1 3,-1.6 0.416 126.6 25.0-127.3 -88.3 -2.0 12.8 18.6 13 8 A E G > 5S+ 0 0 22 1,-0.3 3,-1.2 3,-0.3 -5,-0.1 0.828 119.7 55.9 -47.5 -48.4 -0.2 15.3 21.0 14 9 A K G 3 - 0 0 7 -2,-0.3 3,-0.5 22,-0.1 4,-0.4 -0.371 37.3 -98.7 -82.6 162.5 -4.6 7.1 21.3 20 14AA K T 3 S+ 0 0 173 1,-0.2 4,-0.1 -2,-0.1 -1,-0.1 0.689 113.5 23.9 -59.0 -23.0 -6.8 4.3 22.5 21 14BA T T >> S+ 0 0 50 2,-0.1 3,-1.0 1,-0.1 4,-0.8 0.378 85.6 102.4-130.1 5.3 -4.6 2.9 25.3 22 14CA E H <> S+ 0 0 4 -3,-0.5 4,-1.9 1,-0.2 3,-0.4 0.770 77.2 64.9 -60.1 -29.0 -2.3 5.6 26.4 23 14DA R H 3> S+ 0 0 160 -4,-0.4 4,-3.0 1,-0.2 -1,-0.2 0.849 93.2 61.9 -60.9 -31.1 -4.5 6.2 29.4 24 14EA E H <4 S+ 0 0 45 -3,-1.0 4,-0.4 2,-0.2 -1,-0.2 0.908 106.5 45.6 -60.1 -39.6 -3.5 2.7 30.7 25 14FA L H >X S+ 0 0 0 -4,-0.8 3,-2.1 -3,-0.4 4,-0.7 0.992 113.4 47.4 -62.9 -58.6 0.1 3.9 30.8 26 14GA L H >< S+ 0 0 52 -4,-1.9 3,-0.9 1,-0.3 -2,-0.2 0.835 107.8 56.7 -55.6 -37.6 -0.7 7.2 32.5 27 14HA E T 3< S+ 0 0 113 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.586 101.8 57.9 -73.5 -10.0 -2.9 5.5 35.1 28 14IA S T <4 0 0 27 -3,-2.1 -1,-0.2 -4,-0.4 -2,-0.2 0.605 360.0 360.0 -91.6 -20.0 -0.0 3.2 36.1 29 14JA Y << 0 0 56 -3,-0.9 -1,-0.2 -4,-0.7 135,-0.1 -0.327 360.0 360.0 -77.8 360.0 2.3 6.1 37.0 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 B I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 135.2 4.3 -9.1 19.5 32 17 B V B -A 223 0A 6 191,-3.2 191,-1.6 1,-0.2 143,-0.1 -0.878 360.0 -3.6-112.8 126.5 2.2 -11.6 21.4 33 18 B E S S+ 0 0 107 -2,-0.5 -1,-0.2 141,-0.5 188,-0.2 0.777 101.4 125.7 65.2 33.7 -1.3 -10.7 22.6 34 19 B G - 0 0 23 -3,-0.3 2,-0.2 189,-0.1 153,-0.2 -0.230 53.8-116.8-101.8-164.5 -1.0 -7.1 21.4 35 20 B S E -B 186 0B 76 151,-2.4 151,-2.2 -2,-0.1 2,-0.2 -0.782 35.1 -82.7-130.3 167.4 -3.3 -5.1 19.1 36 21 B D E -B 185 0B 105 -2,-0.2 149,-0.3 149,-0.2 2,-0.1 -0.617 50.5-121.0 -73.7 141.6 -3.0 -3.4 15.8 37 22 B A - 0 0 7 147,-2.7 2,-0.2 -2,-0.2 -1,-0.1 -0.360 24.5-114.4 -75.9 158.9 -1.4 0.1 16.2 38 23 B E > - 0 0 47 -2,-0.1 3,-1.7 1,-0.1 4,-0.3 -0.663 44.2 -86.1 -90.9 155.7 -3.4 3.2 15.0 39 24 B I T 3 S+ 0 0 92 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.383 117.4 13.5 -62.0 138.8 -2.0 5.1 12.1 40 25 B G T 3 S+ 0 0 12 104,-0.1 -29,-0.3 2,-0.1 -1,-0.3 0.382 92.9 121.7 70.0 4.9 0.6 7.7 13.3 41 26 B M S < S+ 0 0 5 -3,-1.7 -2,-0.1 1,-0.2 -22,-0.1 0.773 82.3 22.3 -68.7 -32.7 0.7 6.0 16.8 42 27 B S > + 0 0 14 -4,-0.3 3,-2.2 1,-0.1 -1,-0.2 -0.624 68.7 168.8-142.1 70.6 4.5 5.2 16.8 43 28 B P T 3 S+ 0 0 1 0, 0.0 103,-1.1 0, 0.0 51,-0.2 0.676 76.8 57.2 -61.4 -19.7 6.1 7.6 14.3 44 29 B W T 3 S+ 0 0 2 101,-0.2 18,-2.2 103,-0.1 2,-0.2 0.387 78.4 120.3 -90.9 -1.1 9.6 6.8 15.5 45 30 B Q E < -J 61 0C 3 -3,-2.2 49,-0.8 16,-0.2 50,-0.3 -0.540 44.3-169.6 -68.9 127.6 9.1 3.0 14.6 46 31 B V E -JK 60 93C 0 14,-2.2 14,-1.1 -2,-0.2 2,-0.5 -0.902 16.5-139.9-123.3 143.2 11.6 1.8 12.0 47 32 B M E -JK 59 92C 0 45,-2.0 45,-2.7 -2,-0.3 2,-0.6 -0.947 11.0-145.7-104.3 124.2 11.8 -1.5 10.1 48 33 B L E -JK 58 91C 0 10,-3.1 9,-2.9 -2,-0.5 10,-0.9 -0.830 26.7-169.1 -88.1 117.6 15.2 -3.0 9.6 49 34 B F E -JK 56 90C 0 41,-2.8 41,-2.8 -2,-0.6 2,-0.3 -0.942 19.0-137.9-123.7 128.0 15.0 -4.6 6.1 50 35 B R E > -JK 55 89C 74 5,-3.3 5,-0.8 -2,-0.5 39,-0.2 -0.665 11.1-144.8 -81.4 133.7 17.4 -7.0 4.5 51 36 B K E 5S+J 54 0C 64 37,-2.3 3,-0.2 -2,-0.3 -1,-0.1 0.861 80.7 41.5 -65.4 -40.7 18.1 -6.3 0.8 52 36AB S T 5S+ 0 0 100 1,-0.5 -1,-0.3 36,-0.4 2,-0.2 -0.823 122.0 25.4-161.0 115.3 18.4 -10.0 -0.4 53 37 B P T 5S- 0 0 77 0, 0.0 2,-0.9 0, 0.0 -1,-0.5 0.639 105.7-129.9 -58.1 148.6 16.6 -12.2 0.6 54 38 B Q E 5 +J 51 0C 80 -2,-0.2 2,-0.3 -3,-0.2 -3,-0.2 -0.748 53.6 145.3 -75.7 107.0 14.3 -9.2 1.1 55 39 B E E < -J 50 0C 78 -2,-0.9 -5,-3.3 -5,-0.8 2,-0.5 -0.978 57.9 -99.1-146.5 158.2 13.2 -9.8 4.7 56 40 B L E +J 49 0C 34 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.664 37.1 175.6 -75.1 121.2 12.3 -8.1 8.0 57 41 B L E - 0 0 26 -9,-2.9 2,-0.3 -2,-0.5 170,-0.2 0.856 54.5 -45.2 -90.6 -52.3 15.4 -8.2 10.2 58 42 B b E -J 48 0C 3 -10,-0.9 -10,-3.1 170,-0.1 -1,-0.4 -0.944 54.2 -92.0-168.2-179.4 14.3 -6.3 13.3 59 43 B G E +J 47 0C 2 170,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.396 41.2 169.1 -98.6 178.1 12.6 -3.1 14.6 60 44 B A E -J 46 0C 0 -14,-1.1 -14,-2.2 -2,-0.2 2,-0.3 -0.893 23.3-117.9-172.8-177.3 14.4 0.1 15.4 61 45 B S E -JL 45 69C 0 8,-1.8 8,-2.5 -2,-0.3 2,-0.5 -0.999 14.0-122.7-146.8 147.4 13.6 3.8 16.3 62 46 B L E + L 0 68C 0 -18,-2.2 86,-2.4 -2,-0.3 6,-0.2 -0.751 28.7 169.6 -89.7 122.8 14.2 7.3 14.9 63 47 B I - 0 0 6 4,-2.3 2,-0.2 -2,-0.5 5,-0.2 0.625 69.6 -10.3-106.3 -24.5 16.1 9.6 17.3 64 48 B S S S- 0 0 23 3,-1.1 -1,-0.2 -61,-0.1 75,-0.1 -0.802 89.5 -77.6-153.7-167.0 16.8 12.5 15.0 65 49 B D S S+ 0 0 64 -2,-0.2 74,-2.5 1,-0.2 3,-0.1 0.621 129.8 26.6 -80.4 -12.4 16.6 13.1 11.2 66 50 B R S S+ 0 0 52 72,-0.2 69,-3.1 1,-0.1 2,-0.4 0.464 108.2 76.9-125.4 -4.6 19.8 11.2 10.6 67 51 B W E - M 0 134C 1 67,-0.2 -4,-2.3 65,-0.0 -3,-1.1 -0.957 47.5-171.0-123.0 136.3 20.1 8.6 13.5 68 52 B V E -LM 62 133C 0 65,-2.9 65,-2.4 -2,-0.4 2,-0.4 -0.946 11.3-150.7-119.7 137.4 18.4 5.3 14.2 69 53 B L E +LM 61 132C 0 -8,-2.5 -8,-1.8 -2,-0.4 2,-0.2 -0.887 30.4 143.8-108.3 136.0 18.7 3.2 17.5 70 54 B T E - M 0 131C 0 61,-2.3 61,-1.8 -2,-0.4 2,-0.4 -0.842 51.7 -68.9-153.0-175.4 18.4 -0.6 17.5 71 55 B A > - 0 0 0 -12,-0.4 3,-1.8 59,-0.2 4,-0.5 -0.738 33.3-136.0 -88.1 134.3 19.8 -3.8 19.2 72 56 B A G >> S+ 0 0 0 -2,-0.4 4,-2.4 1,-0.3 3,-1.6 0.854 102.8 64.5 -53.8 -40.4 23.4 -4.8 18.5 73 57 B H G 34 S+ 0 0 3 1,-0.3 -1,-0.3 2,-0.2 156,-0.0 0.656 88.1 69.5 -68.2 -6.4 22.4 -8.4 18.1 74 58 B b G <4 S+ 0 0 1 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.758 115.9 25.1 -78.0 -25.8 20.3 -7.5 15.0 75 59 B L T <4 S+ 0 0 2 -3,-1.6 9,-2.7 -4,-0.5 2,-0.4 0.850 130.0 32.4-106.0 -39.5 23.5 -6.8 13.2 76 60 B L E < +P 83 0D 40 -4,-2.4 -1,-0.3 7,-0.2 7,-0.2 -0.988 54.4 139.9-129.1 114.8 26.2 -9.0 15.0 77 60AB Y E > > -P 82 0D 18 5,-2.8 3,-2.1 -2,-0.4 5,-1.6 -0.525 22.2-176.1-150.7 74.6 25.6 -12.3 16.5 78 60BB P G > 5S+ 0 0 48 0, 0.0 3,-3.4 0, 0.0 5,-0.1 0.787 77.4 68.4 -50.3 -36.8 28.5 -14.7 15.7 79 60CB P G 3 5S+ 0 0 69 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.790 111.1 36.8 -54.8 -26.3 27.1 -17.8 17.2 80 60DB W G < 5S- 0 0 148 -3,-2.1 3,-0.1 2,-0.1 0, 0.0 0.006 118.7-110.2-111.9 21.2 24.6 -17.6 14.4 81 60EB D T < 5 + 0 0 157 -3,-3.4 2,-0.6 1,-0.2 -5,-0.0 0.842 67.4 154.0 52.9 35.5 27.0 -16.4 11.8 82 60FB K E < +P 77 0D 43 -5,-1.6 -5,-2.8 1,-0.0 -1,-0.2 -0.887 5.6 139.3-101.9 126.9 25.2 -13.0 11.8 83 60GB N E -P 76 0D 102 -2,-0.6 -7,-0.2 -7,-0.2 -8,-0.1 -0.338 25.1-173.2-165.2 79.1 27.2 -9.9 10.8 84 60HB F - 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