==== 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 27-OCT-99 1D9I . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.KRISHNAN,I.MOCHALKIN,R.ARNI,A.TULINSKY . 289 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13059.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 61.9 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 . 78 27.0 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 . 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 . 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 . 36 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.4 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 3 0 0 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 . 4 5 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 1BA A 0 0 126 0, 0.0 147,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -26.3 14.0 18.8 20.1 2 1AA D > + 0 0 72 145,-0.1 3,-1.2 3,-0.0 146,-0.1 0.293 360.0 148.9-101.0 1.6 10.5 18.0 18.8 3 1 A a T 3 + 0 0 25 1,-0.3 144,-0.3 144,-0.2 3,-0.1 0.116 56.4 9.8 -47.9 142.1 11.0 14.6 20.2 4 2 A G T 3 S+ 0 0 0 142,-1.8 238,-0.8 237,-0.2 2,-0.6 0.584 89.8 114.7 58.3 17.2 8.1 12.6 21.5 5 3 A L < - 0 0 34 -3,-1.2 -1,-0.1 141,-0.4 236,-0.1 -0.960 58.2-147.4-115.4 104.9 5.3 14.8 20.3 6 4 A R > > - 0 0 0 -2,-0.6 3,-1.8 1,-0.1 5,-1.5 -0.633 8.1-139.0 -69.4 123.0 3.4 12.7 17.7 7 5 A P I 3 >S+ 0 0 18 0, 0.0 5,-0.6 0, 0.0 -1,-0.1 0.832 100.8 51.6 -55.4 -25.4 1.9 15.0 15.0 8 6 A L I 3 5S+ 0 0 33 134,-0.5 32,-0.1 31,-0.4 135,-0.0 0.510 127.6 10.9 -99.3 5.6 -1.3 13.0 14.9 9 7 A F I <>>S+ 0 0 15 -3,-1.8 5,-2.3 30,-0.1 4,-1.3 0.332 128.2 33.9-133.1 -91.5 -2.0 13.2 18.7 10 8 A E I >45S+ 0 0 24 1,-0.3 3,-1.8 3,-0.3 -5,-0.1 0.902 123.4 49.3 -37.4 -59.4 -0.1 15.4 21.1 11 9 A K I 34 - 0 0 6 -2,-0.4 3,-0.6 24,-0.1 4,-0.4 -0.127 36.0 -94.7 -72.9 171.5 -4.7 7.1 21.4 17 14AA K T > S+ 0 0 154 1,-0.2 3,-0.7 2,-0.1 4,-0.2 0.923 115.0 34.3 -53.6 -61.1 -6.6 4.3 23.0 18 14BA T T >> S+ 0 0 18 1,-0.2 4,-1.5 2,-0.1 3,-0.9 0.498 84.2 101.2 -87.7 2.8 -4.2 2.8 25.6 19 14CA E H <> S+ 0 0 3 -3,-0.6 4,-2.4 1,-0.2 5,-0.3 0.891 77.3 62.4 -46.0 -45.6 -2.3 6.0 26.6 20 14DA R H <> S+ 0 0 104 -3,-0.7 4,-2.5 -4,-0.4 -1,-0.2 0.867 99.3 52.8 -48.5 -48.7 -4.5 6.0 29.8 21 14EA E H <4 S+ 0 0 25 -3,-0.9 4,-0.4 2,-0.2 143,-0.3 0.929 110.6 48.1 -56.2 -50.4 -3.1 2.7 31.0 22 14FA L H >X S+ 0 0 0 -4,-1.5 3,-1.8 1,-0.2 4,-0.9 0.979 117.9 39.8 -48.1 -68.6 0.4 4.0 30.6 23 14GA L H 3<>S+ 0 0 28 -4,-2.4 5,-1.0 1,-0.3 -2,-0.2 0.626 110.3 58.9 -59.3 -26.1 -0.4 7.3 32.4 24 14HA E T 3<5S+ 0 0 111 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.388 101.7 56.1 -89.3 1.8 -2.6 5.6 35.1 25 14IA S T <45S+ 0 0 18 -3,-1.8 -2,-0.2 -4,-0.4 -1,-0.2 0.698 91.9 65.6-100.3 -31.5 0.3 3.4 36.2 26 14JA Y T <5S- 0 0 18 -4,-0.9 -2,-0.1 2,-0.2 -1,-0.1 0.450 139.6 -94.5 -64.3 2.7 2.5 6.4 36.9 27 14KA I T 5 0 0 134 1,-0.1 -3,-0.2 0, 0.0 -2,-0.2 0.755 360.0 360.0 81.4 29.9 -0.3 6.5 39.3 28 14LA D < 0 0 119 -5,-1.0 -2,-0.2 -6,-0.2 -3,-0.2 -0.731 360.0 360.0 81.7 360.0 -1.9 8.8 36.7 29 ! 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 30 16 A I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 147.1 3.9 -8.9 19.5 31 17 A V B -A 222 0A 14 191,-2.4 191,-1.2 1,-0.2 143,-0.1 -0.851 360.0 -7.1-102.4 116.0 2.1 -11.6 21.5 32 18 A E S S+ 0 0 135 -2,-0.5 -1,-0.2 141,-0.5 2,-0.1 0.917 104.9 130.1 63.8 49.0 -1.4 -10.7 22.8 33 19 A G - 0 0 29 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.377 54.2-100.4-116.9-175.1 -1.1 -7.0 21.7 34 20 A S E -B 185 0B 53 151,-2.4 151,-2.2 -2,-0.1 2,-0.3 -0.826 33.0 -99.2-113.4 159.8 -3.2 -4.6 19.7 35 21 A D E -B 184 0B 103 -2,-0.3 149,-0.3 149,-0.3 2,-0.2 -0.555 50.2-117.3 -68.1 128.4 -3.2 -3.3 16.1 36 22 A A - 0 0 7 147,-2.8 2,-0.1 -2,-0.3 3,-0.1 -0.576 22.6-119.0 -73.2 153.1 -1.5 0.1 16.2 37 23 A E > - 0 0 65 -2,-0.2 3,-1.8 1,-0.1 4,-0.3 -0.457 45.5 -82.6 -80.2 153.0 -3.4 3.2 15.2 38 24 A I T 3 S+ 0 0 102 1,-0.3 -1,-0.1 -2,-0.1 57,-0.1 -0.325 115.2 6.2 -61.1 139.8 -2.1 5.2 12.2 39 25 A G T 3 S+ 0 0 11 55,-0.1 -31,-0.4 104,-0.1 -1,-0.3 0.560 91.5 124.3 64.6 23.9 0.7 7.6 13.3 40 26 A M S < S+ 0 0 7 -3,-1.8 -2,-0.1 1,-0.3 -24,-0.1 0.743 82.4 25.2 -84.9 -18.9 0.8 6.2 16.9 41 27 A S > + 0 0 16 -4,-0.3 3,-2.0 102,-0.1 -1,-0.3 -0.587 68.0 166.5-146.9 66.0 4.5 5.3 16.8 42 28 A P T 3 S+ 0 0 1 0, 0.0 103,-2.8 0, 0.0 99,-0.1 0.532 75.9 59.6 -67.2 -2.7 6.1 7.6 14.2 43 29 A W T 3 S+ 0 0 3 101,-0.2 18,-1.1 103,-0.1 2,-0.4 0.407 76.9 114.7-105.2 -3.4 9.6 6.7 15.5 44 30 A Q E < -J 60 0C 4 -3,-2.0 49,-0.8 16,-0.2 50,-0.3 -0.643 47.7-167.4 -72.0 127.6 9.2 2.9 14.7 45 31 A V E -JK 59 92C 0 14,-2.1 14,-0.9 -2,-0.4 2,-0.4 -0.819 17.6-136.4-115.2 152.7 11.6 1.7 12.0 46 32 A M E -JK 58 91C 0 45,-2.1 45,-2.4 -2,-0.3 2,-0.8 -0.933 14.4-144.3-102.0 133.9 11.7 -1.5 10.0 47 33 A L E -JK 57 90C 0 10,-3.2 9,-4.1 -2,-0.4 10,-0.8 -0.905 29.1-166.1-101.9 109.6 15.2 -3.1 9.7 48 34 A F E -JK 55 89C 0 41,-2.8 41,-3.0 -2,-0.8 2,-0.3 -0.855 18.8-137.5-116.6 129.9 15.1 -4.6 6.2 49 35 A R E > -JK 54 88C 78 5,-3.4 5,-0.8 -2,-0.5 39,-0.2 -0.473 7.8-148.6 -76.6 130.1 17.3 -7.0 4.4 50 36 A K T 5S+ 0 0 35 37,-1.4 -1,-0.1 -2,-0.3 38,-0.1 0.947 83.8 40.9 -64.8 -50.4 18.2 -6.2 0.8 51 36AA S T 5S+ 0 0 102 36,-0.4 -1,-0.2 1,-0.2 2,-0.2 -0.806 121.7 28.9-151.9 109.5 18.5 -9.9 -0.3 52 37 A P T 5S- 0 0 70 0, 0.0 2,-1.1 0, 0.0 -1,-0.2 0.350 102.5-132.1 -55.2 147.8 16.5 -11.9 0.8 53 38 A Q T 5 + 0 0 72 -2,-0.2 2,-0.3 231,-0.1 231,-0.3 -0.829 59.9 130.1 -82.9 98.3 14.1 -8.9 0.9 54 39 A E E < -J 49 0C 69 -2,-1.1 -5,-3.4 -5,-0.8 2,-0.5 -0.956 64.4 -99.3-150.8 158.6 12.9 -9.5 4.5 55 40 A L E +J 48 0C 30 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.713 32.7 177.1 -81.5 123.6 12.5 -7.8 7.8 56 41 A L E - 0 0 33 -9,-4.1 2,-0.3 -2,-0.5 172,-0.2 0.910 57.6 -26.7 -94.9 -45.9 15.3 -8.5 10.3 57 42 A b E -J 47 0C 6 -10,-0.8 -10,-3.2 170,-0.1 -1,-0.3 -0.910 59.0 -96.7-152.4-178.6 14.4 -6.3 13.4 58 43 A G E +J 46 0C 3 170,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.385 40.5 171.1 -97.4 174.3 12.6 -3.3 14.8 59 44 A A E -J 45 0C 0 -14,-0.9 -14,-2.1 -2,-0.1 2,-0.3 -0.967 24.0-114.4-174.1 172.3 14.3 0.1 15.5 60 45 A S E -JL 44 68C 0 8,-2.0 8,-2.6 -2,-0.3 2,-0.6 -0.889 13.6-134.3-129.6 157.9 13.8 3.7 16.5 61 46 A L E + L 0 67C 0 -18,-1.1 86,-1.9 -2,-0.3 6,-0.2 -0.983 30.3 164.1-109.7 103.1 14.3 7.2 14.9 62 47 A I + 0 0 22 4,-1.1 2,-0.2 -2,-0.6 5,-0.2 0.617 69.5 3.6 -92.3 -30.6 16.0 9.4 17.4 63 48 A S S S- 0 0 44 3,-1.4 84,-0.1 85,-0.1 75,-0.0 -0.504 84.5 -95.1-136.1-161.5 17.2 12.1 14.9 64 49 A D S S+ 0 0 62 -2,-0.2 74,-1.7 73,-0.1 72,-0.1 0.674 128.4 32.3-100.5 -14.7 16.8 12.8 11.2 65 50 A R S S+ 0 0 52 72,-0.2 69,-3.2 68,-0.1 2,-0.3 0.496 111.5 72.8-112.8 -15.0 20.1 11.1 10.7 66 51 A W E - M 0 133C 3 67,-0.2 -3,-1.4 65,-0.0 -4,-1.1 -0.873 47.8-173.1-122.7 139.8 20.1 8.4 13.4 67 52 A V E -LM 61 132C 0 65,-1.7 65,-1.5 -2,-0.3 2,-0.5 -0.948 15.9-143.8-123.9 141.8 18.4 5.1 14.2 68 53 A L E +LM 60 131C 0 -8,-2.6 -8,-2.0 -2,-0.3 63,-0.2 -0.956 31.6 152.8-112.6 128.8 18.6 3.1 17.4 69 54 A T E - M 0 130C 0 61,-2.3 61,-1.3 -2,-0.5 2,-0.3 -0.547 46.4 -78.8-134.9-169.3 18.6 -0.7 17.3 70 55 A A > - 0 0 0 -12,-0.4 3,-1.1 59,-0.2 4,-0.4 -0.736 29.7-135.0 -90.6 149.2 19.8 -3.9 19.1 71 56 A A G >> S+ 0 0 0 -2,-0.3 3,-2.5 1,-0.2 4,-2.3 0.962 106.7 63.2 -64.8 -41.8 23.5 -4.9 18.7 72 57 A H G 34 S+ 0 0 17 1,-0.3 -1,-0.2 2,-0.2 9,-0.0 0.471 92.2 65.4 -58.0 -12.4 22.3 -8.5 18.2 73 58 A b G <4 S+ 0 0 1 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.681 113.2 30.1 -80.1 -37.4 20.5 -7.3 15.1 74 59 A L T <4 S+ 0 0 1 -3,-2.5 9,-4.3 -4,-0.4 2,-0.4 0.866 129.8 25.3 -87.1 -37.0 23.7 -6.5 13.3 75 60 A L E < +P 82 0D 37 -4,-2.3 7,-0.3 7,-0.3 -1,-0.2 -0.948 50.5 143.9-153.6 111.0 26.1 -9.0 14.9 76 60AA Y E > > -P 81 0D 50 5,-2.0 5,-2.9 -2,-0.4 3,-1.3 -0.777 17.7-174.4-143.4 92.7 25.7 -12.4 16.5 77 60BA P G > 5S+ 0 0 40 0, 0.0 3,-2.7 0, 0.0 -1,-0.1 0.897 81.4 66.0 -58.0 -43.4 28.6 -14.8 15.8 78 60CA P G 3 5S+ 0 0 65 0, 0.0 44,-0.0 0, 0.0 -2,-0.0 0.809 112.4 35.7 -51.9 -27.1 27.0 -17.8 17.5 79 60DA W G < 5S- 0 0 178 -3,-1.3 3,-0.1 2,-0.2 0, 0.0 0.227 118.7-107.2-111.1 12.0 24.3 -17.7 14.8 80 60EA D T < 5S+ 0 0 157 -3,-2.7 2,-0.4 1,-0.3 -5,-0.0 0.682 72.5 148.0 68.6 22.0 26.6 -16.6 11.9 81 60FA K E < +P 76 0D 46 -5,-2.9 -5,-2.0 -9,-0.0 -1,-0.3 -0.769 3.4 135.5 -91.7 130.2 25.0 -13.2 12.1 82 60GA N E -P 75 0D 110 -2,-0.4 -7,-0.3 -7,-0.3 2,-0.2 -0.400 31.5-167.6-174.9 83.9 27.2 -10.2 11.3 83 60HA F - 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