==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEINASE INHIBITOR 16-AUG-94 1TAP . COMPND 2 MOLECULE: FACTOR XA INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ORNITHODOROS MOUBATA; . AUTHOR W.ANTUCH,P.GUNTERT,M.BILLETER,K.WUTHRICH . 60 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4554.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 30 50.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 15.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 9 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 0 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 . 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 0 PARALLEL BRIDGES PER LADDER . 1 0 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 1 A Y 0 0 257 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.0 1.6 14.6 8.2 2 2 A N - 0 0 34 5,-0.1 26,-0.1 3,-0.0 2,-0.0 0.915 360.0-131.6 66.2 107.7 0.9 11.8 5.7 3 3 A R > - 0 0 207 1,-0.1 3,-2.5 4,-0.1 0, 0.0 -0.214 42.2 -88.5 -70.7 177.2 -2.6 11.1 4.4 4 4 A L T 3 S+ 0 0 105 1,-0.3 45,-0.1 3,-0.1 -1,-0.1 0.901 131.6 65.2 -49.2 -40.5 -4.0 7.5 4.3 5 5 A a T 3 S+ 0 0 4 1,-0.1 22,-2.8 21,-0.1 2,-0.4 0.532 100.5 55.3 -58.1 -14.2 -2.3 7.5 0.8 6 6 A I S < S- 0 0 48 -3,-2.5 -1,-0.1 20,-0.2 22,-0.1 -0.980 75.5-149.8-131.3 115.6 1.1 7.9 2.5 7 7 A K - 0 0 35 -2,-0.4 2,-1.3 2,-0.0 -5,-0.1 -0.778 3.7-153.5 -87.7 110.0 2.4 5.4 5.2 8 8 A P S S+ 0 0 84 0, 0.0 -2,-0.0 0, 0.0 2,-0.0 -0.758 73.5 67.7 -76.3 96.6 4.7 6.9 7.8 9 9 A R S S- 0 0 134 -2,-1.3 -2,-0.0 1,-0.0 0, 0.0 0.045 70.6-142.0 149.1 109.1 6.5 3.5 8.5 10 10 A D > - 0 0 132 1,-0.1 3,-1.7 2,-0.0 -3,-0.0 0.406 38.2-169.0 -51.1 -5.3 8.8 1.3 6.4 11 11 A W T 3 - 0 0 9 1,-0.3 31,-0.2 2,-0.1 3,-0.2 0.402 60.3 -61.1 15.4 47.1 6.8 -1.6 8.2 12 12 A I T > - 0 0 73 1,-0.2 2,-2.6 2,-0.1 3,-1.3 0.972 63.5-166.2 48.6 62.9 9.0 -4.5 7.1 13 13 A D T < + 0 0 83 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.1 -0.396 69.9 79.4 -68.9 61.9 8.4 -4.0 3.3 14 14 A E T 3 + 0 0 143 -2,-2.6 2,-2.0 -3,-0.2 -1,-0.2 0.387 46.5 108.0-154.8 -12.7 9.9 -7.4 2.6 15 15 A b < - 0 0 20 -3,-1.3 24,-0.3 22,-0.2 6,-0.3 -0.590 67.3-165.1 -65.9 81.6 7.1 -9.9 3.4 16 16 A D - 0 0 80 -2,-2.0 -2,-0.1 1,-0.2 23,-0.1 0.160 32.7 -41.9 -72.6-173.0 6.9 -10.5 -0.4 17 17 A S S S- 0 0 67 1,-0.2 2,-1.6 2,-0.2 -1,-0.2 -0.304 132.6 -6.1 -51.8 123.0 4.1 -12.1 -2.5 18 18 A N S S+ 0 0 166 3,-0.4 2,-0.3 2,-0.3 -1,-0.2 -0.296 125.7 77.7 79.6 -42.7 3.0 -15.3 -0.7 19 19 A E S S+ 0 0 148 -2,-1.6 2,-0.3 -5,-0.1 -2,-0.2 0.036 110.4 9.2 -68.9 25.6 5.8 -14.6 1.8 20 20 A G S S- 0 0 22 -2,-0.3 -2,-0.3 1,-0.2 -4,-0.1 -0.955 89.2 -63.6 176.9-172.7 3.4 -12.0 3.2 21 21 A G S S- 0 0 20 -2,-0.3 -3,-0.4 1,-0.3 -1,-0.2 0.367 74.6 -41.0 -84.0-147.1 -0.0 -10.3 3.4 22 22 A E - 0 0 140 17,-0.3 16,-2.5 -5,-0.1 17,-0.4 -0.375 57.9-108.4 -74.5 161.4 -1.9 -8.3 0.8 23 23 A R E -A 37 0A 137 14,-0.2 2,-0.3 15,-0.1 14,-0.2 -0.738 39.5-170.0 -78.6 142.5 -0.4 -5.9 -1.6 24 24 A A E -A 36 0A 2 12,-2.0 12,-2.2 -2,-0.3 2,-0.4 -0.975 12.8-135.0-140.2 145.7 -1.4 -2.3 -0.7 25 25 A Y E +AB 35 49A 33 24,-2.1 24,-0.9 -2,-0.3 10,-0.2 -0.909 28.2 162.2-117.9 124.9 -0.9 0.9 -2.7 26 26 A F E -A 34 0A 8 8,-2.2 8,-2.3 -2,-0.4 2,-0.3 -0.713 24.9-137.9-135.0-178.4 0.5 4.2 -1.5 27 27 A R E -A 33 0A 63 -22,-2.8 6,-0.2 6,-0.3 2,-0.2 -0.865 11.7-167.5-160.0 106.1 2.0 7.4 -2.9 28 28 A N E > -A 32 0A 45 4,-0.5 2,-1.7 -2,-0.3 4,-0.6 -0.473 44.0 -96.0 -90.3 163.8 4.9 9.4 -1.6 29 29 A G T 4 S+ 0 0 76 -2,-0.2 4,-0.1 1,-0.1 -1,-0.1 -0.193 102.7 90.8 -77.2 45.9 5.8 12.9 -2.8 30 30 A K T 4 S- 0 0 172 -2,-1.7 -1,-0.1 2,-0.4 3,-0.1 0.738 105.7 -84.6 -95.7 -80.4 8.4 11.5 -5.2 31 31 A G T 4 S+ 0 0 68 1,-0.4 2,-0.2 -3,-0.2 -2,-0.1 0.034 95.1 35.7 168.9 58.1 6.5 11.0 -8.5 32 32 A G E < S-A 28 0A 20 -4,-0.6 -4,-0.5 27,-0.1 -2,-0.4 -0.840 83.1 -86.4 168.2 166.0 4.6 7.6 -8.5 33 33 A c E -A 27 0A 21 -2,-0.2 2,-0.4 -6,-0.2 -6,-0.3 -0.596 33.8-150.4 -82.6 156.9 2.7 5.2 -6.2 34 34 A D E -A 26 0A 76 -8,-2.3 -8,-2.2 -2,-0.2 2,-0.4 -0.998 6.5-154.8-127.5 119.5 4.7 2.6 -4.3 35 35 A S E +A 25 0A 60 -2,-0.4 -10,-0.2 -10,-0.2 2,-0.2 -0.827 17.4 175.2 -88.7 143.0 3.0 -0.7 -3.5 36 36 A F E -A 24 0A 19 -12,-2.2 -12,-2.0 -2,-0.4 2,-0.4 -0.598 32.8-105.1-122.2-174.0 4.2 -2.7 -0.5 37 37 A W E -A 23 0A 39 -14,-0.2 -14,-0.2 -2,-0.2 -22,-0.2 -0.921 16.9-147.0-110.0 144.9 3.0 -5.8 1.2 38 38 A I > - 0 0 10 -16,-2.5 4,-1.0 -2,-0.4 -15,-0.1 0.820 26.5-150.7 -75.3 -33.7 1.2 -5.6 4.5 39 39 A b T 4 - 0 0 11 -17,-0.4 -17,-0.3 -24,-0.3 -19,-0.1 0.113 36.2 -91.9 65.8 159.7 2.5 -8.8 6.0 40 40 A P T >4 S+ 0 0 86 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 0.657 120.5 77.3 -63.6 -18.3 0.1 -10.5 8.5 41 41 A E T 34 S+ 0 0 143 1,-0.3 2,-1.8 -29,-0.1 -2,-0.2 0.969 88.5 43.6 -63.8 -66.1 2.1 -8.4 11.0 42 42 A D T 3< + 0 0 38 -4,-1.0 2,-2.5 -31,-0.2 -1,-0.3 -0.424 67.3 169.1 -86.1 63.4 0.8 -4.8 10.7 43 43 A H < + 0 0 145 -2,-1.8 -1,-0.1 -3,-0.6 -2,-0.0 -0.527 10.9 158.2 -73.2 74.1 -2.8 -5.8 10.6 44 44 A T S S- 0 0 72 -2,-2.5 2,-1.6 1,-0.1 3,-0.4 -0.124 72.1 -95.3 -88.6 25.0 -3.6 -2.1 11.0 45 45 A G - 0 0 76 1,-0.2 3,-0.2 3,-0.0 -2,-0.1 -0.344 51.0-134.9 79.3 -53.2 -7.1 -2.6 9.5 46 46 A A + 0 0 31 -2,-1.6 2,-1.2 1,-0.2 -1,-0.2 0.974 34.4 177.0 58.0 60.8 -5.4 -1.6 6.3 47 47 A D + 0 0 122 -3,-0.4 2,-0.2 3,-0.0 -1,-0.2 -0.853 41.5 124.4 -80.0 89.8 -8.0 0.9 5.0 48 48 A Y S S- 0 0 48 -2,-1.2 2,-0.3 -3,-0.2 -22,-0.1 -0.785 71.8 -62.9-140.4 176.1 -5.7 1.6 2.1 49 49 A Y B -B 25 0A 70 -24,-0.9 -24,-2.1 -2,-0.2 3,-0.1 -0.611 41.5-178.0 -73.7 136.4 -5.8 1.6 -1.7 50 50 A S + 0 0 94 -2,-0.3 2,-0.3 -26,-0.2 -1,-0.2 0.835 66.8 58.6 -95.3 -61.4 -6.4 -1.9 -3.0 51 51 A S S > S- 0 0 46 1,-0.1 4,-1.8 -26,-0.1 3,-0.3 -0.562 76.2-139.1 -73.1 136.7 -6.3 -1.2 -6.8 52 52 A Y H > S+ 0 0 111 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.935 105.2 57.6 -54.0 -51.9 -3.2 0.3 -8.2 53 53 A R H > S+ 0 0 166 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.794 102.9 54.0 -58.0 -31.2 -5.3 2.5 -10.4 54 54 A D H > S+ 0 0 89 -3,-0.3 4,-3.1 2,-0.2 5,-0.3 0.974 111.3 43.7 -68.4 -52.1 -7.1 4.0 -7.3 55 55 A c H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.944 118.2 46.7 -52.8 -50.1 -3.8 4.9 -5.7 56 56 A F H X S+ 0 0 72 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.974 118.6 38.3 -56.8 -59.4 -2.5 6.3 -9.0 57 57 A N H < S+ 0 0 104 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.858 118.9 49.5 -66.5 -32.0 -5.7 8.3 -9.9 58 58 A A H < S+ 0 0 58 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.2 0.940 127.9 19.0 -71.0 -46.0 -6.3 9.4 -6.3 59 59 A a H < 0 0 31 -4,-2.7 -2,-0.2 -5,-0.3 -3,-0.2 0.420 360.0 360.0-115.5 -2.6 -2.8 10.6 -5.6 60 60 A I < 0 0 81 -4,-2.7 -27,-0.0 -5,-0.2 -1,-0.0 -0.953 360.0 360.0-109.5 360.0 -1.0 11.3 -8.9