==== 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 21-OCT-05 2BDY . COMPND 2 MOLECULE: THROMBIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.XUE . 286 4 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12928.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 61.5 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 27.3 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 . 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 . 20 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 9.1 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 0 1 2 0 1 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 . 5 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 7 A A 0 0 130 0, 0.0 146,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-149.4 14.2 20.8 19.4 2 8 A D > + 0 0 72 144,-0.0 3,-1.3 3,-0.0 145,-0.1 0.093 360.0 146.2-103.7 17.9 10.8 19.5 18.4 3 9 A a T 3 + 0 0 31 1,-0.2 143,-0.2 143,-0.1 144,-0.1 -0.134 60.1 16.1 -61.0 146.8 11.6 15.9 19.3 4 10 A G T 3 S+ 0 0 0 141,-2.8 237,-1.9 1,-0.2 2,-0.6 0.550 90.4 115.1 73.2 11.1 8.9 13.7 20.7 5 11 A L < - 0 0 31 -3,-1.3 -1,-0.2 140,-0.3 235,-0.1 -0.956 59.9-142.3-114.5 111.9 5.9 15.8 19.6 6 12 A R > > - 0 0 0 -2,-0.6 5,-2.3 1,-0.1 3,-1.5 -0.590 6.5-140.6 -84.4 128.6 3.9 13.9 17.1 7 13 A P T 3 5S+ 0 0 9 0, 0.0 -1,-0.1 0, 0.0 134,-0.1 0.853 103.2 44.6 -52.2 -36.6 2.3 15.8 14.2 8 14 A L T 3 5S+ 0 0 29 133,-0.5 31,-0.1 30,-0.3 133,-0.0 0.445 130.5 16.5 -91.8 -0.6 -0.9 13.8 14.3 9 15 A F T X >S+ 0 0 13 -3,-1.5 5,-2.2 29,-0.1 3,-1.3 0.404 128.3 25.8-132.1 -89.6 -1.2 13.9 18.1 10 16 A E G > 5S+ 0 0 31 1,-0.3 3,-1.5 3,-0.2 -5,-0.1 0.878 119.2 56.7 -56.4 -41.6 0.6 16.3 20.4 11 17 A K G 3 > S+ 0 0 50 2,-0.1 3,-1.2 1,-0.1 4,-0.7 0.432 85.4 99.3-126.1 4.2 -3.9 4.2 25.0 19 25 A E H >> S+ 0 0 13 -3,-0.5 4,-1.7 1,-0.3 3,-1.0 0.858 78.8 65.7 -61.3 -31.3 -1.4 7.0 26.0 20 26 A R H 3> S+ 0 0 122 -4,-0.4 4,-2.6 1,-0.3 -1,-0.3 0.821 91.8 63.7 -57.8 -32.9 -3.6 7.7 29.1 21 27 A E H <> S+ 0 0 45 -3,-1.2 4,-0.9 2,-0.2 -1,-0.3 0.869 102.7 48.6 -56.9 -39.3 -2.6 4.2 30.3 22 28 A L H XX S+ 0 0 0 -3,-1.0 3,-0.9 -4,-0.7 4,-0.7 0.969 111.7 48.0 -65.6 -52.1 1.0 5.4 30.5 23 29 A L H >< S+ 0 0 76 -4,-1.7 3,-1.3 1,-0.3 -2,-0.2 0.888 107.7 55.8 -55.2 -41.7 0.1 8.6 32.4 24 30 A E H 3< S+ 0 0 133 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.777 104.2 55.1 -67.7 -23.8 -2.1 6.7 34.9 25 31 A S H << S+ 0 0 16 -4,-0.9 2,-1.9 -3,-0.9 -1,-0.3 0.643 84.2 85.3 -80.6 -14.9 0.9 4.5 35.7 26 32 A Y << 0 0 27 -3,-1.3 -1,-0.2 -4,-0.7 -3,-0.0 -0.467 360.0 360.0 -88.0 68.5 3.2 7.4 36.6 27 33 A I 0 0 175 -2,-1.9 -1,-0.2 -3,-0.0 -2,-0.1 0.556 360.0 360.0 -77.1 360.0 1.9 7.5 40.1 28 ! 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 29 37 A I 0 0 0 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 126.9 4.6 -7.9 19.1 30 38 A V B +A 221 0A 12 191,-2.6 191,-1.6 1,-0.2 143,-0.1 -0.846 360.0 2.5-102.9 131.4 2.5 -10.5 21.0 31 39 A E S S+ 0 0 127 -2,-0.4 -1,-0.2 141,-0.4 188,-0.2 0.807 102.1 123.7 63.3 33.1 -0.9 -9.4 22.5 32 40 A G - 0 0 23 -3,-0.4 2,-0.3 153,-0.1 153,-0.2 -0.203 54.1-122.0 -99.5-163.9 -0.6 -5.9 21.1 33 41 A S E -B 184 0B 78 151,-2.0 151,-2.3 -2,-0.1 2,-0.1 -0.907 35.6 -79.3-136.5 163.0 -2.9 -3.9 18.9 34 42 A D E -B 183 0B 100 -2,-0.3 149,-0.2 149,-0.2 148,-0.1 -0.424 52.3-117.4 -59.5 138.5 -2.7 -2.2 15.5 35 43 A A - 0 0 6 147,-2.8 2,-0.2 59,-0.1 -1,-0.1 -0.404 25.8-114.6 -71.0 152.5 -1.0 1.2 15.8 36 44 A E > - 0 0 39 1,-0.1 3,-2.0 -2,-0.1 4,-0.3 -0.552 47.4 -80.5 -77.9 156.9 -2.9 4.3 14.9 37 45 A I T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.2 57,-0.1 -0.420 117.7 4.4 -59.6 127.9 -1.7 6.3 11.9 38 46 A G T 3 S+ 0 0 12 -2,-0.1 -30,-0.3 2,-0.1 -1,-0.3 0.566 91.1 128.2 72.0 13.5 1.2 8.5 13.0 39 47 A M S < S+ 0 0 5 -3,-2.0 -2,-0.1 1,-0.3 3,-0.1 0.787 83.9 22.2 -67.7 -33.1 1.2 7.0 16.5 40 48 A S > + 0 0 11 -4,-0.3 3,-2.4 1,-0.1 -1,-0.3 -0.569 69.7 166.8-135.2 69.1 4.9 6.2 16.3 41 49 A P T 3 S+ 0 0 2 0, 0.0 103,-1.6 0, 0.0 51,-0.2 0.616 76.2 60.8 -70.4 -6.8 6.4 8.6 13.7 42 50 A W T 3 S+ 0 0 2 101,-0.2 18,-2.0 103,-0.1 104,-0.1 0.440 77.1 121.5 -90.2 -5.7 10.0 7.7 14.8 43 51 A Q E < -J 59 0C 2 -3,-2.4 49,-1.0 16,-0.2 50,-0.4 -0.411 43.2-170.2 -64.4 134.9 9.5 4.0 14.0 44 52 A V E -JK 58 91C 0 14,-2.3 14,-1.2 47,-0.2 2,-0.5 -0.943 15.3-146.1-127.3 144.1 12.0 2.7 11.5 45 53 A M E -JK 57 90C 0 45,-2.3 45,-2.5 -2,-0.4 2,-0.6 -0.965 10.7-145.8-108.4 123.6 12.1 -0.6 9.6 46 54 A L E -JK 56 89C 1 10,-3.1 9,-3.0 -2,-0.5 10,-1.5 -0.835 26.6-164.2 -86.8 124.3 15.5 -2.0 8.9 47 55 A F E -JK 54 88C 0 41,-3.0 41,-2.8 -2,-0.6 2,-0.3 -0.955 16.4-135.6-125.3 124.1 15.1 -3.7 5.6 48 56 A R E > -JK 53 87C 77 5,-2.9 5,-1.0 -2,-0.5 39,-0.2 -0.655 9.5-157.2 -76.2 135.3 17.3 -6.2 3.9 49 57 A K T 5S+ 0 0 47 37,-1.9 3,-0.2 -2,-0.3 -1,-0.1 0.942 81.8 49.8 -73.6 -52.3 17.9 -5.6 0.1 50 58 A S T 5S+ 0 0 85 36,-0.5 2,-1.1 1,-0.3 37,-0.0 0.963 124.8 21.8 -66.1 -89.3 18.9 -9.1 -1.1 51 59 A P T 5S- 0 0 67 0, 0.0 2,-0.8 0, 0.0 -1,-0.3 -0.783 104.1-129.2 -67.0 107.7 16.1 -11.4 0.2 52 60 A Q T 5 + 0 0 51 -2,-1.1 229,-0.3 -3,-0.2 2,-0.3 -0.575 59.0 128.1 -64.4 106.2 13.9 -8.3 0.5 53 61 A E E < -J 48 0C 70 -5,-1.0 -5,-2.9 -2,-0.8 2,-0.2 -0.983 65.7 -82.1-156.6 161.8 12.7 -8.8 4.1 54 62 A L E +J 47 0C 29 -2,-0.3 -7,-0.2 -7,-0.2 3,-0.1 -0.533 36.9 175.2 -64.0 131.6 12.3 -7.2 7.5 55 63 A L E - 0 0 28 -9,-3.0 2,-0.3 1,-0.4 170,-0.2 0.729 57.0 -46.2-102.0 -42.5 15.6 -7.3 9.5 56 64 A b E -J 46 0C 3 -10,-1.5 -10,-3.1 170,-0.1 -1,-0.4 -0.984 53.1 -89.5-173.2 169.5 14.7 -5.3 12.6 57 65 A G E +J 45 0C 2 170,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.446 41.4 166.6 -87.5 175.7 13.0 -2.3 14.1 58 66 A A E -J 44 0C 0 -14,-1.2 -14,-2.3 -2,-0.2 2,-0.3 -0.924 24.1-120.3-173.4 176.2 14.9 1.0 14.8 59 67 A S E -JL 43 67C 0 8,-2.1 8,-2.7 -2,-0.3 2,-0.6 -0.993 14.1-123.4-142.9 153.2 14.1 4.6 15.6 60 68 A L E + L 0 66C 0 -18,-2.0 86,-2.2 -2,-0.3 6,-0.2 -0.790 28.8 168.2 -98.2 120.5 14.7 8.0 14.2 61 69 A I - 0 0 23 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.542 69.7 -9.2-112.4 -7.6 16.5 10.4 16.6 62 70 A S S S- 0 0 34 3,-1.1 3,-0.3 85,-0.1 -1,-0.2 -0.914 88.4 -77.9-166.5-174.7 17.3 13.2 14.1 63 71 A D S S+ 0 0 48 -2,-0.3 74,-2.4 1,-0.2 72,-0.1 0.664 129.5 24.1 -72.5 -11.6 17.1 13.8 10.4 64 72 A R S S+ 0 0 105 72,-0.2 69,-2.9 1,-0.1 2,-0.4 0.385 108.7 78.0-128.7 -1.9 20.3 11.8 9.8 65 73 A W E - M 0 132C 13 -3,-0.3 -4,-2.4 67,-0.2 -3,-1.1 -0.959 48.3-173.0-127.7 131.6 20.6 9.3 12.7 66 74 A V E -LM 60 131C 0 65,-2.3 65,-2.4 -2,-0.4 2,-0.4 -0.969 12.9-147.5-123.1 136.7 18.8 6.1 13.4 67 75 A L E +LM 59 130C 0 -8,-2.7 -8,-2.1 -2,-0.4 2,-0.3 -0.818 28.9 148.5-105.6 137.8 19.1 4.0 16.6 68 76 A T E - M 0 129C 0 61,-2.6 61,-2.1 -2,-0.4 2,-0.4 -0.864 49.3 -75.5-149.9-176.9 18.9 0.3 16.8 69 77 A A > - 0 0 0 -12,-0.4 3,-1.4 -2,-0.3 4,-0.4 -0.757 35.0-132.1 -83.7 138.8 20.1 -2.8 18.7 70 78 A A G >> S+ 0 0 0 -2,-0.4 4,-2.5 1,-0.2 3,-2.0 0.864 105.8 62.9 -54.4 -38.9 23.7 -3.9 17.9 71 79 A H G 34 S+ 0 0 18 1,-0.3 -1,-0.2 2,-0.2 156,-0.0 0.617 89.9 68.4 -70.5 -13.1 22.5 -7.5 17.4 72 80 A b G <4 S+ 0 0 1 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.725 117.9 22.3 -64.7 -27.0 20.4 -6.4 14.5 73 81 A L T <4 S+ 0 0 1 -3,-2.0 9,-2.2 -4,-0.4 2,-0.4 0.678 130.9 31.8-111.4 -32.7 23.7 -5.7 12.6 74 82 A L E < +P 81 0D 27 -4,-2.5 -1,-0.3 7,-0.2 7,-0.2 -0.955 53.1 137.6-142.0 112.8 26.3 -7.9 14.3 75 83 A Y E > > -P 80 0D 49 5,-2.7 3,-2.0 -2,-0.4 5,-1.8 -0.558 24.1-170.8-152.1 86.1 25.9 -11.3 16.0 76 84 A P G > 5S+ 0 0 45 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.749 80.1 67.5 -49.3 -37.6 28.8 -13.6 15.1 77 85 A P G 3 5S+ 0 0 70 0, 0.0 44,-0.0 0, 0.0 43,-0.0 0.710 111.1 36.8 -57.4 -23.4 27.2 -16.8 16.6 78 86 A W G < 5S- 0 0 175 -3,-2.0 3,-0.1 2,-0.1 0, 0.0 0.088 119.2-109.1-111.0 16.1 24.6 -16.6 13.9 79 87 A D T < 5 + 0 0 151 -3,-2.1 2,-0.6 1,-0.2 -5,-0.0 0.820 67.4 152.1 56.4 37.3 27.0 -15.4 11.2 80 88 A K E < +P 75 0D 46 -5,-1.8 -5,-2.7 2,-0.0 -1,-0.2 -0.879 5.0 137.7-100.8 120.7 25.4 -11.9 11.2 81 89 A N E -P 74 0D 114 -2,-0.6 -7,-0.2 -7,-0.2 2,-0.1 -0.436 30.1-169.3-160.2 75.0 27.6 -9.0 10.2 82 90 A F - 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