==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 11-APR-05 2BOH . COMPND 2 MOLECULE: COAGULATION FACTOR XA; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.NAZARE,D.W.WILL,H.MATTER,H.SCHREUDER,K.RITTER,M.URMANN, . 287 2 8 7 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13933.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 59.9 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 . 84 29.3 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 . 4 1.4 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 . 19 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 6.6 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+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 0 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 3 1 5 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 . 2 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 -3 A R 0 0 242 0, 0.0 5,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 106.4 41.5 -5.0 37.3 2 -2 A K - 0 0 159 4,-0.0 7,-0.1 0, 0.0 0, 0.0 0.786 360.0 -6.2-110.4 -70.6 45.1 -4.2 36.0 3 -1 A L S > S+ 0 0 29 18,-0.1 3,-2.1 2,-0.0 6,-0.8 0.699 135.5 1.2 -96.6-103.7 45.5 -1.2 33.7 4 1 A a T 3> S+ 0 0 17 1,-0.3 4,-0.6 4,-0.2 6,-0.1 0.632 130.3 62.7 -63.9 -11.3 42.6 0.8 32.5 5 2 A S T 34 S+ 0 0 80 3,-0.1 2,-0.9 1,-0.1 -1,-0.3 0.613 89.0 76.9 -87.5 -14.0 40.4 -1.5 34.5 6 3 A L T X4 S- 0 0 97 -3,-2.1 3,-1.9 1,-0.2 4,-0.3 -0.843 131.0 -40.2-101.4 100.4 42.0 -0.4 37.7 7 4 A D G >4 S- 0 0 108 -2,-0.9 3,-2.2 1,-0.3 -1,-0.2 0.848 108.3 -64.0 50.2 41.9 40.5 3.0 38.6 8 5 A N G >< S- 0 0 8 -4,-0.6 3,-1.9 1,-0.3 -1,-0.3 0.752 86.0 -73.4 57.8 26.2 40.6 4.1 34.9 9 6 A G G < S- 0 0 14 -3,-1.9 -1,-0.3 -6,-0.8 -2,-0.2 0.674 81.3 -71.9 63.6 15.9 44.4 3.8 34.9 10 7 A D G < S+ 0 0 85 -3,-2.2 -1,-0.3 1,-0.3 2,-0.2 0.577 97.8 143.9 74.3 11.6 44.5 7.0 37.0 11 8 A b < - 0 0 0 -3,-1.9 -1,-0.3 -4,-0.2 27,-0.2 -0.512 54.3-139.9 -80.7 150.4 43.4 9.0 33.9 12 9 A D S S- 0 0 58 25,-2.3 26,-0.1 -2,-0.2 -1,-0.1 0.861 85.4 -14.9 -75.2 -37.3 41.1 11.9 34.1 13 10 A Q S S+ 0 0 3 24,-0.5 13,-0.2 1,-0.4 -2,-0.1 0.121 118.8 28.9-131.2-115.1 39.3 10.9 30.9 14 11 A F E -A 25 0A 6 11,-0.8 11,-2.0 10,-0.0 2,-0.4 -0.313 58.1-171.7 -62.6 134.6 40.0 8.4 28.1 15 12 A a E +A 24 0A 9 9,-0.2 2,-0.4 -4,-0.1 9,-0.2 -0.996 7.0 173.5-128.8 131.0 42.2 5.4 29.0 16 13 A H E -A 23 0A 57 7,-2.1 7,-1.8 -2,-0.4 2,-0.8 -1.000 28.9-130.8-140.4 140.9 43.6 2.9 26.5 17 14 A E E -A 22 0A 101 -2,-0.4 2,-0.6 5,-0.2 5,-0.2 -0.814 26.1-175.2 -94.6 107.4 46.1 0.1 26.9 18 15 A E S S- 0 0 119 3,-1.1 -2,-0.0 -2,-0.8 0, 0.0 -0.914 72.2 -28.4-106.1 117.7 48.8 0.3 24.3 19 16 A Q S S- 0 0 193 -2,-0.6 -1,-0.2 0, 0.0 3,-0.1 0.911 127.4 -51.3 42.1 51.0 51.3 -2.6 24.2 20 17 A N S S+ 0 0 108 -3,-0.2 -2,-0.2 1,-0.1 0, 0.0 0.183 114.4 75.8 67.4 162.2 50.6 -3.1 27.9 21 18 A S S S- 0 0 72 -4,-0.1 -3,-1.1 2,-0.0 2,-0.3 0.261 85.7 -80.9 78.3 150.3 50.9 -0.0 30.1 22 19 A V E -A 17 0A 40 -5,-0.2 2,-0.4 -19,-0.1 -5,-0.2 -0.637 35.6-170.8 -90.9 143.2 48.3 2.8 30.4 23 20 A V E -A 16 0A 50 -7,-1.8 -7,-2.1 -2,-0.3 2,-0.3 -0.985 11.3-156.9-133.1 120.8 48.0 5.7 28.0 24 21 A b E +A 15 0A 11 12,-0.6 2,-0.3 -2,-0.4 -9,-0.2 -0.685 15.4 169.0 -99.4 153.4 45.7 8.6 28.8 25 22 A S E -A 14 0A 25 -11,-2.0 -11,-0.8 -2,-0.3 -12,-0.3 -0.919 18.2-133.2-150.3 172.9 44.1 11.2 26.5 26 23 A c - 0 0 26 -2,-0.3 3,-0.1 -13,-0.2 6,-0.1 -0.869 23.2 -95.2-133.5 166.4 41.4 13.8 26.6 27 24 A A > - 0 0 4 -2,-0.3 3,-1.6 1,-0.2 -1,-0.1 -0.284 61.4 -75.2 -73.5 161.6 38.3 15.2 24.7 28 25 A R T 3 S+ 0 0 154 1,-0.3 19,-0.4 135,-0.2 -1,-0.2 -0.349 122.8 39.9 -58.6 135.6 38.6 18.0 22.2 29 26 A G T 3 S+ 0 0 36 1,-0.4 13,-3.8 17,-0.1 14,-0.5 0.369 104.6 83.9 102.7 -3.2 39.1 21.3 24.1 30 27 A Y E < -B 41 0B 18 -3,-1.6 -1,-0.4 11,-0.3 2,-0.4 -0.925 62.0-150.4-128.8 155.6 41.4 19.7 26.7 31 28 A T E -B 40 0B 76 9,-2.5 9,-3.0 -2,-0.3 2,-0.2 -0.980 29.5-106.9-127.8 139.9 45.1 19.0 26.7 32 29 A L E -B 39 0B 76 -2,-0.4 7,-0.2 7,-0.2 6,-0.1 -0.455 41.7-126.0 -64.4 130.6 46.9 16.2 28.6 33 30 A A > - 0 0 26 5,-2.9 3,-1.9 -2,-0.2 -1,-0.1 -0.101 29.4 -91.9 -70.5 176.0 48.7 17.7 31.6 34 31 A D T 3 S+ 0 0 179 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.813 126.0 60.3 -61.0 -32.4 52.4 17.2 32.3 35 32 A N T 3 S- 0 0 104 1,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.447 109.2-127.7 -75.5 3.2 51.7 14.1 34.4 36 33 A G S < S+ 0 0 26 -3,-1.9 -12,-0.6 1,-0.1 -2,-0.1 0.742 92.8 71.1 57.5 26.4 50.2 12.7 31.3 37 34 A K S S+ 0 0 80 1,-0.1 -25,-2.3 -26,-0.1 -24,-0.5 0.571 75.6 72.7-134.0 -49.6 47.0 11.8 33.2 38 35 A A - 0 0 20 -27,-0.2 -5,-2.9 -26,-0.1 2,-0.5 -0.341 69.9-136.0 -72.9 157.0 45.0 15.0 34.1 39 36 A c E -B 32 0B 10 -7,-0.2 -7,-0.2 -3,-0.1 -1,-0.0 -0.972 15.1-159.4-118.4 125.8 43.1 16.9 31.4 40 37 A I E -B 31 0B 81 -9,-3.0 -9,-2.5 -2,-0.5 2,-0.1 -0.897 24.6-111.3-109.2 133.1 43.4 20.7 31.3 41 38 A P E -B 30 0B 60 0, 0.0 -11,-0.3 0, 0.0 -12,-0.1 -0.358 16.8-149.5 -61.4 132.6 40.8 23.0 29.6 42 39 A T S S- 0 0 97 -13,-3.8 -12,-0.1 -2,-0.1 -13,-0.0 0.872 71.4 -25.1 -71.5 -38.6 42.2 24.7 26.5 43 40 A G S S- 0 0 35 -14,-0.5 2,-0.1 1,-0.1 -1,-0.0 -0.745 95.5 -35.3-152.8-160.4 39.9 27.7 26.9 44 41 A P S S+ 0 0 114 0, 0.0 110,-0.1 0, 0.0 -1,-0.1 -0.427 114.5 17.1 -74.9 147.8 36.6 29.0 28.3 45 42 A Y S S- 0 0 76 1,-0.1 3,-0.1 -2,-0.1 2,-0.1 0.948 78.0-168.9 59.3 56.0 33.5 26.7 28.4 46 43 A P > - 0 0 24 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.423 34.7 -86.2 -71.0 151.7 35.3 23.3 27.8 47 44 A d T 3 S+ 0 0 15 -19,-0.4 114,-0.3 1,-0.2 -20,-0.1 -0.153 107.3 24.8 -59.4 152.2 32.9 20.5 27.0 48 45 A G T 3 S+ 0 0 0 112,-2.1 203,-1.9 1,-0.2 2,-0.5 0.505 90.1 120.2 74.6 6.7 31.2 18.5 29.8 49 46 A K < - 0 0 63 -3,-1.1 -1,-0.2 111,-0.4 2,-0.2 -0.904 62.7-129.5-110.9 126.2 31.4 21.2 32.5 50 47 A Q - 0 0 64 -2,-0.5 2,-0.5 199,-0.3 15,-0.2 -0.487 38.8-106.8 -67.0 135.2 28.4 22.6 34.2 51 48 A T + 0 0 9 13,-0.7 -1,-0.1 -2,-0.2 106,-0.1 -0.539 37.5 177.9 -72.7 116.2 28.6 26.4 34.0 52 49 A L 0 0 159 -2,-0.5 -1,-0.2 1,-0.2 104,-0.1 0.588 360.0 360.0 -89.9 -14.5 29.6 28.0 37.3 53 50 A E 0 0 171 11,-0.1 -1,-0.2 102,-0.0 104,-0.1 -0.962 360.0 360.0-164.3 360.0 29.6 31.5 35.8 54 !* 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 55 16 B I 0 0 0 0, 0.0 2,-0.6 0, 0.0 179,-0.2 0.000 360.0 360.0 360.0 125.2 10.8 14.1 32.4 56 17 B V B -C 233 0C 8 177,-3.5 177,-1.5 142,-0.1 2,-0.2 -0.851 360.0 -19.4 -95.5 122.8 8.7 12.2 34.9 57 18 B G S S+ 0 0 27 -2,-0.6 175,-0.1 130,-0.4 142,-0.1 -0.570 94.9 101.8 80.9-145.8 9.9 12.7 38.4 58 19 B G S S- 0 0 18 -2,-0.2 2,-0.3 143,-0.1 142,-0.2 -0.123 74.7 -75.5 63.8-162.5 13.5 13.9 38.8 59 20 B Q E -D 199 0D 142 140,-2.4 140,-3.3 3,-0.0 2,-0.3 -0.840 42.7 -96.5-130.0 166.4 14.4 17.5 39.6 60 21 B E E -D 198 0D 61 -2,-0.3 2,-0.4 138,-0.3 138,-0.3 -0.630 46.9-102.8 -85.0 145.0 14.5 20.7 37.7 61 22 B e - 0 0 2 136,-2.5 136,-0.2 -2,-0.3 3,-0.1 -0.543 40.1-142.4 -68.2 124.2 17.9 21.7 36.2 62 23 B K > - 0 0 98 -2,-0.4 3,-2.7 1,-0.2 4,-0.5 -0.345 44.8 -54.7 -82.5 168.9 19.3 24.4 38.4 63 24 B D T 3 S- 0 0 77 1,-0.3 -1,-0.2 2,-0.1 94,-0.0 -0.177 126.6 -1.7 -47.1 116.4 21.3 27.4 37.1 64 25 B G T 3 S+ 0 0 1 -3,-0.1 -13,-0.7 2,-0.1 -1,-0.3 0.522 100.6 110.9 80.0 6.7 24.2 26.0 35.0 65 26 B E S < S+ 0 0 64 -3,-2.7 -2,-0.1 1,-0.2 3,-0.1 0.827 85.3 26.0 -83.0 -33.3 23.4 22.3 35.6 66 27 B e S > S+ 0 0 10 -4,-0.5 3,-1.5 1,-0.1 -1,-0.2 -0.425 71.0 151.1-128.4 58.7 22.3 21.2 32.1 67 28 B P T 3 + 0 0 0 0, 0.0 92,-1.7 0, 0.0 42,-0.3 0.665 66.9 62.5 -64.1 -20.2 24.0 23.7 29.8 68 29 B W T 3 S+ 0 0 5 90,-0.2 17,-3.0 -3,-0.1 2,-0.3 0.357 76.6 119.8 -88.6 3.9 24.2 21.4 26.8 69 30 B Q E < -L 84 0E 7 -3,-1.5 40,-0.6 15,-0.2 2,-0.3 -0.528 41.3-174.7 -73.2 132.8 20.5 21.1 26.5 70 31 B A E -LM 83 108E 1 13,-2.3 13,-1.6 -2,-0.3 2,-0.4 -0.906 10.8-150.5-124.5 153.7 19.0 22.3 23.3 71 32 B L E -LM 82 107E 1 36,-2.2 36,-2.9 -2,-0.3 2,-0.5 -0.986 7.6-143.5-130.8 122.9 15.3 22.6 22.4 72 33 B L E -LM 81 106E 0 9,-2.6 8,-2.2 -2,-0.4 9,-1.1 -0.735 24.1-167.1 -84.4 126.2 13.8 22.3 18.9 73 34 B I E -LM 79 105E 5 32,-2.2 32,-2.1 -2,-0.5 6,-0.2 -0.920 10.6-135.2-117.8 142.9 10.9 24.7 18.5 74 35 B N E > - M 0 104E 31 4,-2.4 3,-2.2 -2,-0.4 30,-0.2 -0.185 43.8 -80.4 -84.2-178.4 8.3 24.8 15.7 75 36 B E T 3 S+ 0 0 84 28,-0.6 29,-0.1 1,-0.3 -1,-0.1 0.776 131.4 54.7 -54.0 -29.9 7.0 27.8 13.8 76 37 B E T 3 S- 0 0 156 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.082 121.0-106.7 -95.2 25.2 4.7 28.7 16.7 77 38 B N S < S+ 0 0 98 -3,-2.2 2,-0.4 1,-0.2 -2,-0.1 0.708 73.3 141.3 61.6 25.3 7.6 28.7 19.1 78 39 B E - 0 0 107 -4,-0.1 -4,-2.4 2,-0.0 2,-0.3 -0.827 51.8-126.2-101.7 135.5 6.6 25.4 20.8 79 40 B G E +L 73 0E 21 -2,-0.4 -6,-0.2 -6,-0.2 3,-0.1 -0.605 36.9 161.0 -77.4 133.1 9.2 22.9 21.9 80 41 B F E + 0 0 30 -8,-2.2 2,-0.3 1,-0.4 157,-0.3 0.532 62.8 15.8-124.7 -18.1 8.6 19.5 20.5 81 42 B f E -L 72 0E 0 -9,-1.1 -9,-2.6 157,-0.1 -1,-0.4 -0.970 65.7-126.8-152.1 164.3 12.0 17.8 20.9 82 43 B G E -L 71 0E 2 157,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.478 21.0-173.6-105.9 179.7 15.3 18.1 22.7 83 44 B G E -L 70 0E 0 -13,-1.6 -13,-2.3 -2,-0.2 2,-0.4 -0.962 21.6-118.5-163.8 168.1 18.8 18.1 21.5 84 45 B T E -LN 69 92E 0 8,-2.7 8,-3.0 -2,-0.3 2,-0.5 -0.982 23.4-126.8-122.9 129.1 22.4 18.1 22.7 85 46 B I E + N 0 91E 0 -17,-3.0 76,-2.4 -2,-0.4 6,-0.2 -0.613 31.3 170.9 -72.7 122.4 24.9 20.9 22.1 86 47 B L - 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