==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 11-JAN-01 1HX2 . COMPND 2 MOLECULE: BSTI; . SOURCE 2 ORGANISM_SCIENTIFIC: BOMBINA BOMBINA; . AUTHOR K.J.ROSENGREN,N.L.DALY,M.J.SCANLON,D.J.CRAIK . 60 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3837.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 25 41.7 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 13.3 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 . 0 0.0 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-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 . 6 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 3.3 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 0 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 N 0 0 203 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.2 32.2 20.2 -11.3 2 2 A F + 0 0 104 35,-0.0 2,-0.4 2,-0.0 8,-0.1 -0.852 360.0 174.2-160.4 118.4 35.4 19.3 -9.4 3 3 A V - 0 0 125 -2,-0.3 35,-0.1 6,-0.1 6,-0.1 -0.978 16.9-143.3-132.2 143.3 36.1 19.7 -5.7 4 4 A a - 0 0 34 -2,-0.4 3,-0.1 4,-0.2 5,-0.1 -0.082 23.7-104.9 -79.6-178.7 39.0 18.7 -3.5 5 5 A P > - 0 0 58 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.613 61.0 -61.8 -90.6 173.1 39.2 17.4 -0.0 6 6 A P T 3 S+ 0 0 95 0, 0.0 48,-0.1 0, 0.0 3,-0.1 -0.197 123.9 23.6 -51.6 143.5 40.4 19.6 2.9 7 7 A G T 3 S+ 0 0 20 46,-0.2 34,-1.2 1,-0.2 2,-0.4 0.207 107.1 92.6 81.2 -15.5 44.0 20.8 2.6 8 8 A Q E < -A 40 0A 24 -3,-1.6 2,-0.3 32,-0.2 32,-0.3 -0.894 54.7-164.0-116.4 146.1 44.1 20.5 -1.2 9 9 A T E -A 39 0A 57 30,-2.7 30,-1.3 -2,-0.4 2,-0.1 -0.855 31.1 -92.7-123.6 157.7 43.2 23.1 -3.9 10 10 A F E +A 38 0A 106 -2,-0.3 2,-0.3 28,-0.2 28,-0.3 -0.437 44.8 179.8 -69.0 141.0 42.5 22.9 -7.7 11 11 A Q E -A 37 0A 30 26,-2.9 26,-1.0 -2,-0.1 3,-0.3 -0.993 31.0-149.8-146.6 140.0 45.5 23.4 -10.0 12 12 A T S S+ 0 0 89 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.812 97.2 43.3 -78.9 -33.0 45.8 23.4 -13.7 13 13 A b S S+ 0 0 49 21,-0.1 -1,-0.2 23,-0.1 17,-0.2 -0.811 79.0 117.4-117.6 89.9 49.4 22.0 -13.6 14 14 A A - 0 0 0 21,-1.1 20,-0.2 -2,-0.6 23,-0.2 -0.587 48.0-143.7-161.0 94.5 49.6 19.2 -11.0 15 15 A S - 0 0 5 18,-2.0 19,-0.0 -2,-0.2 -2,-0.0 0.138 30.8-106.6 -49.0 162.0 50.5 15.5 -11.8 16 16 A S S S+ 0 0 78 1,-0.2 -1,-0.1 2,-0.1 18,-0.0 0.029 97.0 98.5 -83.0 26.8 49.0 12.5 -10.1 17 17 A c S S- 0 0 45 16,-0.1 -1,-0.2 0, 0.0 14,-0.2 -0.618 71.2-155.3-113.0 69.6 52.4 12.0 -8.3 18 18 A P - 0 0 46 0, 0.0 2,-0.3 0, 0.0 12,-0.2 0.025 7.6-129.0 -64.8 150.4 51.4 13.7 -5.0 19 19 A K + 0 0 1 10,-0.5 27,-1.9 4,-0.1 2,-0.2 -0.669 31.9 169.3 -94.5 150.7 53.8 15.3 -2.5 20 20 A T >> - 0 0 4 -2,-0.3 4,-1.1 25,-0.3 3,-0.8 -0.798 57.6 -74.3-144.9-177.2 53.7 14.3 1.2 21 21 A d T 34 S+ 0 0 30 26,-0.9 27,-0.1 25,-0.5 26,-0.1 0.769 128.9 66.0 -57.8 -22.4 55.8 14.9 4.3 22 22 A E T 34 S+ 0 0 129 25,-0.1 -1,-0.3 2,-0.1 -3,-0.1 0.939 115.6 23.6 -63.5 -47.8 58.1 12.4 2.6 23 23 A T T <4 + 0 0 24 -3,-0.8 -2,-0.2 1,-0.1 -4,-0.1 0.975 62.9 159.2 -82.5 -75.7 58.9 14.8 -0.2 24 24 A R < + 0 0 117 -4,-1.1 -1,-0.1 2,-0.1 -3,-0.1 0.330 51.1 106.7 65.5 -8.8 58.3 18.5 0.9 25 25 A N + 0 0 129 2,-0.0 2,-0.3 32,-0.0 -1,-0.1 0.813 67.4 59.0 -68.2 -36.7 60.6 19.4 -1.9 26 26 A K - 0 0 64 2,-0.1 17,-0.2 3,-0.1 -2,-0.1 -0.775 65.9-149.7-103.1 145.1 57.9 20.8 -4.3 27 27 A L S S+ 0 0 106 -2,-0.3 2,-0.3 15,-0.1 17,-0.1 -0.154 86.6 55.3-101.3 33.6 55.6 23.7 -3.5 28 28 A V S S- 0 0 45 14,-0.1 -2,-0.1 16,-0.1 13,-0.1 -0.938 106.9 -91.6-160.2 151.4 52.9 22.0 -5.7 29 29 A L S S- 0 0 12 11,-0.4 -10,-0.5 -2,-0.3 2,-0.3 0.805 101.5 -39.0 -34.9 -45.5 51.3 18.6 -5.6 30 30 A c - 0 0 13 -17,-0.2 -15,-0.1 -12,-0.2 -1,-0.1 -0.924 49.7-145.8-170.7 175.8 54.1 17.5 -8.0 31 31 A D S S+ 0 0 114 -2,-0.3 -2,-0.1 -14,-0.2 -1,-0.0 0.579 73.9 88.8-135.0 -17.9 55.9 19.0 -11.0 32 32 A K S S+ 0 0 144 -15,-0.1 2,-0.3 1,-0.1 -18,-0.1 0.565 102.7 18.2 -62.8 -5.8 56.8 16.4 -13.7 33 33 A K - 0 0 114 -20,-0.1 -18,-2.0 2,-0.1 2,-0.8 -0.979 69.7-124.8-164.8 151.7 53.4 17.0 -15.3 34 34 A b + 0 0 84 -2,-0.3 2,-0.4 -20,-0.2 -21,-0.1 -0.709 33.7 170.0-103.5 81.7 50.5 19.4 -15.5 35 35 A N - 0 0 24 -2,-0.8 2,-1.6 3,-0.1 -21,-1.1 -0.762 34.1-134.6 -92.2 135.9 47.2 17.6 -14.7 36 36 A Q S S+ 0 0 130 -2,-0.4 -24,-0.2 -23,-0.2 2,-0.2 -0.619 73.3 93.6 -92.1 77.1 44.1 19.9 -14.2 37 37 A R E S-A 11 0A 77 -2,-1.6 -26,-2.9 -26,-1.0 2,-0.1 -0.454 83.1 -57.6-138.9-151.6 42.9 18.2 -11.0 38 38 A a E +A 10 0A 14 -28,-0.3 -28,-0.2 -2,-0.2 2,-0.2 -0.391 49.3 169.0 -96.1 177.9 43.4 19.0 -7.3 39 39 A G E -A 9 0A 1 -30,-1.3 -30,-2.7 -2,-0.1 3,-0.1 -0.791 39.0 -73.7 175.0 143.0 46.7 19.2 -5.3 40 40 A e E -A 8 0A 0 -32,-0.3 -11,-0.4 -2,-0.2 -32,-0.2 0.219 62.4 -79.6 -41.0 162.0 48.0 20.4 -1.9 41 41 A I > - 0 0 62 -34,-1.2 2,-1.7 1,-0.1 3,-1.6 -0.274 53.8 -97.1 -63.8 154.3 48.3 24.0 -0.9 42 42 A S T 3 S+ 0 0 86 1,-0.3 -1,-0.1 -3,-0.1 -14,-0.1 -0.595 121.1 28.4 -79.1 89.0 51.5 25.8 -2.3 43 43 A G T 3 S+ 0 0 19 -2,-1.7 -1,-0.3 1,-0.5 2,-0.1 0.071 111.2 79.8 144.9 -18.0 53.6 25.3 0.8 44 44 A T < - 0 0 3 -3,-1.6 -1,-0.5 12,-0.2 2,-0.3 -0.268 61.3-144.6-101.5-170.7 52.0 22.1 2.2 45 45 A V E -B 55 0B 1 10,-1.6 10,-2.4 -2,-0.1 2,-0.9 -0.942 37.1 -95.1-157.7 136.3 52.3 18.4 1.5 46 46 A L E -B 54 0B 13 -27,-1.9 -25,-0.5 -2,-0.3 8,-0.3 -0.438 49.0-120.4 -60.2 99.2 49.6 15.7 1.6 47 47 A K S S+ 0 0 114 6,-1.4 -26,-0.9 -2,-0.9 2,-0.2 0.527 83.7 6.9 -6.5 -59.5 50.4 14.5 5.2 48 48 A S S > S- 0 0 62 5,-0.2 3,-1.5 -28,-0.2 5,-0.1 -0.745 103.5 -66.4-130.4 177.6 51.2 10.9 4.1 49 49 A K T 3 S- 0 0 132 1,-0.3 -2,-0.1 -2,-0.2 -3,-0.1 0.654 131.4 -4.3 -34.7 -29.5 51.8 8.7 1.0 50 50 A D T 3 S+ 0 0 133 -4,-0.0 -1,-0.3 0, 0.0 -3,-0.1 -0.181 91.5 146.1-168.5 58.7 48.1 9.2 0.3 51 51 A S < - 0 0 35 -3,-1.5 3,-0.1 -5,-0.3 -5,-0.1 0.194 48.8-126.4 -80.0-153.7 46.3 11.2 3.1 52 52 A S S S+ 0 0 70 1,-0.2 2,-0.3 -48,-0.0 -44,-0.2 0.029 86.6 58.6-148.5 23.6 43.4 13.7 2.5 53 53 A E S S- 0 0 75 -46,-0.1 -6,-1.4 -5,-0.1 2,-0.5 -0.933 74.0-136.3-157.1 131.3 44.7 16.8 4.2 54 54 A e E -B 46 0B 5 -2,-0.3 -8,-0.3 -8,-0.3 2,-0.2 -0.841 19.8-172.4-101.8 126.6 48.0 18.7 3.5 55 55 A V E -B 45 0B 21 -10,-2.4 -10,-1.6 -2,-0.5 -12,-0.1 -0.714 28.9-102.1-108.4 158.6 50.3 19.9 6.3 56 56 A H >> - 0 0 84 -12,-0.3 4,-2.5 -2,-0.2 3,-1.1 -0.422 27.5-115.8 -78.0 158.1 53.4 22.1 6.0 57 57 A P T 34 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 -13,-0.1 0.812 118.6 61.6 -56.8 -31.7 56.9 20.6 6.1 58 58 A S T 34 S+ 0 0 106 1,-0.2 -14,-0.0 0, 0.0 -3,-0.0 0.727 109.2 39.9 -68.3 -24.8 57.2 22.7 9.3 59 59 A K T <4 0 0 138 -3,-1.1 -1,-0.2 0, 0.0 -38,-0.0 0.896 360.0 360.0 -87.4 -51.0 54.4 20.7 10.9 60 60 A d < 0 0 85 -4,-2.5 -13,-0.0 -15,-0.1 0, 0.0 -0.118 360.0 360.0 -41.4 360.0 55.4 17.3 9.5