==== 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 PROTEINASE INHIBITOR 14-MAY-90 2BUS . COMPND 2 MOLECULE: PROTEINASE INHIBITOR IIA; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH . 57 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4713.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26 45.6 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 . 8 14.0 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 1.8 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 . 2 3.5 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 . 5 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 14.0 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 . 0 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 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 X 0 0 207 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.8 6.1 15.3 -10.2 2 2 A G - 0 0 77 2,-0.0 0, 0.0 0, 0.0 0, 0.0 0.931 360.0 -54.4 77.6 50.9 2.4 15.6 -10.3 3 3 A A - 0 0 84 2,-0.0 2,-0.2 0, 0.0 0, 0.0 0.334 55.5-129.4 67.0 163.7 1.5 13.7 -7.2 4 4 A Q - 0 0 118 0, 0.0 2,-1.1 0, 0.0 -2,-0.0 -0.711 43.9 -62.5-133.2-178.9 2.4 10.2 -5.9 5 5 A V - 0 0 87 -2,-0.2 2,-0.2 46,-0.1 46,-0.2 -0.650 58.3-169.9 -78.2 98.5 0.7 7.1 -4.4 6 6 A D - 0 0 62 -2,-1.1 4,-0.2 1,-0.1 33,-0.1 -0.640 15.0-151.7 -93.7 150.6 -0.9 8.4 -1.2 7 7 A a S > S+ 0 0 22 -2,-0.2 3,-1.7 2,-0.1 -1,-0.1 0.980 86.3 45.7 -88.8 -72.1 -2.4 6.2 1.4 8 8 A A G > S+ 0 0 75 1,-0.3 3,-2.1 2,-0.1 -1,-0.1 0.729 95.0 83.1 -44.8 -33.5 -5.2 7.9 3.4 9 9 A E G 3 S+ 0 0 129 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.621 89.6 48.2 -46.6 -29.2 -6.6 9.3 0.1 10 10 A F G < S+ 0 0 55 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.1 0.024 77.6 108.8 -98.6 23.2 -8.6 6.1 -0.6 11 11 A K < + 0 0 119 -3,-2.1 3,-0.1 1,-0.2 -1,-0.1 -0.155 45.5 97.4 -88.1 36.1 -10.1 5.8 2.9 12 12 A D S S- 0 0 154 1,-0.8 -1,-0.2 -2,-0.1 2,-0.2 0.930 94.2-134.4 -54.0 -55.8 -13.6 6.7 1.7 13 13 A P S S+ 0 0 90 0, 0.0 -1,-0.8 0, 0.0 3,-0.1 -0.577 76.0 130.0 -96.5 -74.0 -13.6 3.7 1.8 14 14 A K + 0 0 196 -2,-0.2 2,-0.4 -3,-0.1 -3,-0.1 0.726 61.0 103.0 57.6 30.5 -15.0 1.5 -1.1 15 15 A V S S- 0 0 60 -5,-0.1 2,-0.2 21,-0.0 -1,-0.1 -0.960 73.5-125.7-141.0 119.7 -11.8 -0.5 -1.1 16 16 A Y - 0 0 162 -2,-0.4 3,-0.3 4,-0.1 2,-0.2 -0.444 25.0-143.2 -74.6 133.2 -11.6 -3.9 0.5 17 17 A b + 0 0 47 -2,-0.2 3,-0.2 1,-0.2 -1,-0.1 -0.553 62.9 17.9 -92.6 158.2 -9.0 -4.5 3.1 18 18 A T S S+ 0 0 92 -2,-0.2 -1,-0.2 1,-0.2 2,-0.1 0.825 111.5 43.7 49.1 56.4 -6.8 -7.6 3.8 19 19 A R S S+ 0 0 178 -3,-0.3 2,-0.8 3,-0.0 -1,-0.2 -0.358 103.8 27.8-164.9 -88.2 -7.0 -9.9 0.9 20 20 A E S S+ 0 0 125 -3,-0.2 -4,-0.1 1,-0.1 14,-0.1 -0.814 71.9 107.8 -97.6 99.5 -6.7 -8.7 -2.8 21 21 A S S S- 0 0 29 -2,-0.8 14,-0.7 12,-0.2 -1,-0.1 0.108 77.4 -92.6-155.0 43.4 -4.7 -5.6 -3.4 22 22 A N - 0 0 67 12,-0.1 2,-0.2 -3,-0.1 13,-0.1 0.710 40.0 -94.1 68.8 137.5 -1.2 -6.3 -5.0 23 23 A P + 0 0 68 0, 0.0 32,-2.2 0, 0.0 2,-0.3 -0.597 44.9 172.6 -86.2 150.2 2.3 -7.0 -3.4 24 24 A H E -AB 32 54A 3 8,-2.3 8,-2.7 30,-0.3 2,-0.6 -0.991 35.0-114.9-163.2 143.7 4.8 -4.2 -2.9 25 25 A c E -A 31 0A 5 28,-2.6 27,-1.6 -2,-0.3 28,-0.3 -0.715 32.1-153.9 -86.2 120.1 8.2 -3.4 -1.3 26 26 A G E >> -AB 30 51A 3 4,-2.6 2,-1.8 -2,-0.6 4,-1.0 -0.689 30.2-100.0 -94.5 149.5 7.9 -0.9 1.5 27 27 A S T 34 S+ 0 0 44 23,-1.8 23,-0.1 -2,-0.3 24,-0.1 -0.531 108.7 55.8 -76.5 83.1 10.8 1.4 2.4 28 28 A N T 34 S- 0 0 144 -2,-1.8 -1,-0.2 2,-0.1 -3,-0.0 0.034 123.5 -67.7-165.8 -53.2 12.2 -0.4 5.5 29 29 A G T <4 S+ 0 0 69 -3,-0.8 2,-0.3 1,-0.2 -2,-0.1 0.409 92.8 96.2 149.8 51.8 12.9 -4.0 4.4 30 30 A E E < -A 26 0A 119 -4,-1.0 -4,-2.6 2,-0.0 2,-1.0 -0.975 63.0-128.8-162.9 141.4 9.7 -5.9 3.6 31 31 A T E -A 25 0A 67 -2,-0.3 -6,-0.3 -6,-0.2 2,-0.2 -0.838 38.1-148.7 -90.8 99.9 7.4 -7.1 0.8 32 32 A Y E -A 24 0A 61 -8,-2.7 -8,-2.3 -2,-1.0 23,-0.2 -0.443 3.7-145.8 -77.3 142.6 4.0 -6.0 2.1 33 33 A G S S+ 0 0 48 -10,-0.2 2,-0.3 1,-0.2 -12,-0.2 0.997 71.9 14.8 -68.8 -74.4 1.0 -8.0 1.1 34 34 A N > - 0 0 22 -11,-0.1 4,-2.2 -14,-0.1 -1,-0.2 -0.765 67.8-124.9-101.5 153.4 -2.0 -5.7 0.7 35 35 A K H > S+ 0 0 31 -14,-0.7 4,-2.0 -2,-0.3 -18,-0.1 0.747 110.6 56.1 -58.5 -31.4 -2.1 -1.9 0.4 36 36 A b H > S+ 0 0 9 2,-0.2 4,-2.8 -20,-0.2 -1,-0.2 0.926 108.8 47.0 -67.8 -48.7 -4.5 -1.6 3.3 37 37 A A H > S+ 0 0 39 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.877 113.7 47.5 -62.1 -46.2 -2.1 -3.4 5.6 38 38 A F H X S+ 0 0 11 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.865 113.0 50.4 -56.1 -43.5 0.8 -1.3 4.3 39 39 A a H X S+ 0 0 16 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.880 107.3 52.5 -64.3 -44.8 -1.3 1.8 4.9 40 40 A K H < S+ 0 0 124 -4,-2.8 4,-0.5 1,-0.2 -1,-0.2 0.808 113.4 44.7 -60.3 -36.9 -2.3 0.8 8.4 41 41 A A H >X S+ 0 0 34 -4,-1.6 3,-1.5 1,-0.2 4,-0.9 0.907 105.4 61.0 -73.2 -46.8 1.4 0.4 9.2 42 42 A V H 3< S+ 0 0 36 -4,-2.5 4,-0.4 1,-0.3 -2,-0.2 0.762 95.9 64.0 -48.1 -38.3 2.4 3.7 7.5 43 43 A M T 3< S+ 0 0 160 -4,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.782 110.2 35.3 -55.9 -37.7 0.1 5.5 10.0 44 44 A K T <4 S+ 0 0 179 -3,-1.5 -2,-0.2 -4,-0.5 -3,-0.1 0.976 94.1 82.4 -80.9 -81.3 2.3 4.4 13.0 45 45 A S S < S- 0 0 54 -4,-0.9 -2,-0.1 1,-0.1 -3,-0.1 0.176 96.0 -88.4 7.6 -76.1 6.0 4.4 12.0 46 46 A G S S- 0 0 77 -4,-0.4 -1,-0.1 0, 0.0 2,-0.1 0.055 80.3 -31.0 177.7 -58.9 7.6 7.8 12.1 47 47 A G S S- 0 0 60 -5,-0.1 -4,-0.1 0, 0.0 -2,-0.1 -0.319 106.8 -1.5 160.8 96.4 7.3 9.8 8.9 48 48 A K + 0 0 155 -6,-0.2 2,-0.1 1,-0.1 -6,-0.0 0.974 49.4 170.4 74.9 95.1 7.2 8.9 5.3 49 49 A I + 0 0 22 -7,-0.0 -1,-0.1 -3,-0.0 -22,-0.1 -0.566 21.0 178.4-135.7 57.1 7.5 5.2 4.5 50 50 A N - 0 0 64 -24,-0.1 -23,-1.8 1,-0.1 2,-0.1 -0.145 26.9-114.5 -74.2 161.4 6.7 5.0 0.8 51 51 A L E +B 26 0A 46 -46,-0.2 -25,-0.2 -25,-0.2 -1,-0.1 -0.375 32.5 168.9 -85.2 169.2 6.6 2.0 -1.5 52 52 A K E + 0 0 147 -27,-1.6 2,-0.3 1,-0.5 -1,-0.1 0.369 53.6 44.5-144.0 -69.9 9.0 1.6 -4.4 53 53 A H E S- 0 0 105 -28,-0.3 -28,-2.6 2,-0.1 -1,-0.5 -0.640 70.9-126.4 -90.2 145.3 9.1 -1.8 -6.1 54 54 A R E S-B 24 0A 185 -2,-0.3 -30,-0.3 -30,-0.2 2,-0.2 -0.762 81.3 -13.0 -83.7 136.4 6.2 -3.9 -7.2 55 55 A G S S+ 0 0 21 -32,-2.2 -23,-0.1 -2,-0.4 -2,-0.1 -0.507 125.6 16.1 69.7-138.6 6.4 -7.4 -5.8 56 56 A K 0 0 168 -2,-0.2 -31,-0.2 1,-0.1 -2,-0.1 -0.324 360.0 360.0 -71.9 150.1 9.8 -8.4 -4.4 57 57 A c 0 0 82 -33,-0.1 -1,-0.1 -4,-0.1 -26,-0.1 -0.638 360.0 360.0 -79.4 360.0 12.4 -5.8 -3.4