==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 17-MAR-03 1ORX . COMPND 2 MOLECULE: KALATA B1; . SOURCE 2 SYNTHETIC: YES; . AUTHOR D.G.BARRY,N.L.DALY,R.J.CLARK,L.SANDO,D.J.CRAIK . 24 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 1791.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 8 33.3 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 . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 4.2 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 . 2 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 8.3 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+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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 V 0 0 185 0, 0.0 23,-0.1 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 -37.9 5.4 6.4 -3.7 2 2 A a - 0 0 34 21,-0.9 3,-0.1 2,-0.2 22,-0.1 0.691 360.0-141.5 -79.0 -20.6 5.6 2.7 -3.2 3 3 A G + 0 0 84 20,-0.3 2,-0.3 1,-0.3 21,-0.1 0.755 60.6 123.4 63.6 24.3 3.4 2.3 -6.3 4 4 A E - 0 0 29 19,-0.4 19,-3.6 9,-0.0 2,-0.4 -0.863 54.4-140.1-116.9 152.0 1.7 -0.6 -4.5 5 5 A T - 0 0 89 -2,-0.3 17,-0.2 17,-0.3 3,-0.2 -0.891 7.8-165.9-111.9 142.6 -1.9 -1.2 -3.6 6 6 A b > + 0 0 1 -2,-0.4 3,-2.7 14,-0.4 16,-0.2 -0.226 37.8 140.5-118.6 42.3 -3.1 -2.7 -0.4 7 7 A V T 3 S+ 0 0 86 1,-0.3 -1,-0.1 14,-0.2 4,-0.1 0.739 78.2 51.1 -55.6 -22.6 -6.6 -3.4 -1.5 8 8 A G T 3 S- 0 0 64 2,-0.3 -1,-0.3 -3,-0.2 3,-0.1 0.038 126.1-102.8-103.9 24.9 -6.3 -6.6 0.5 9 9 A G S < S+ 0 0 62 -3,-2.7 2,-0.3 11,-0.4 -2,-0.2 0.851 90.4 106.3 58.5 37.3 -5.1 -4.8 3.6 10 10 A T - 0 0 101 10,-0.2 2,-0.4 -5,-0.1 -2,-0.3 -0.992 48.3-166.3-150.6 140.4 -1.5 -5.8 2.9 11 11 A c - 0 0 41 -2,-0.3 5,-0.1 1,-0.1 -5,-0.1 -0.988 11.7-164.7-128.8 135.1 1.7 -4.2 1.6 12 12 A N S S+ 0 0 144 -2,-0.4 -1,-0.1 3,-0.0 3,-0.1 0.844 73.5 87.3 -82.4 -38.1 4.9 -5.9 0.4 13 13 A T > - 0 0 50 1,-0.2 3,-0.9 4,-0.1 -11,-0.1 -0.510 68.4-156.2 -66.9 114.9 6.9 -2.7 0.6 14 14 A P T 3 S+ 0 0 130 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.904 89.4 55.5 -61.4 -45.1 8.2 -2.6 4.2 15 15 A G T 3 S+ 0 0 76 -3,-0.1 2,-0.4 -13,-0.0 -2,-0.1 -0.098 98.2 87.5 -82.1 39.3 8.8 1.1 4.4 16 16 A a < - 0 0 22 -3,-0.9 -5,-0.1 -2,-0.8 8,-0.0 -0.987 56.1-164.5-143.4 131.4 5.2 1.7 3.4 17 17 A T - 0 0 98 7,-2.7 2,-0.3 -2,-0.4 7,-0.1 0.099 27.7-110.9 -89.8-153.3 2.0 2.0 5.4 18 18 A b + 0 0 48 5,-0.3 5,-0.2 1,-0.1 -13,-0.1 -0.938 31.2 174.5-154.6 131.7 -1.5 1.7 3.9 19 19 A S S S- 0 0 83 3,-2.0 -1,-0.1 -2,-0.3 4,-0.1 0.886 71.0 -86.6 -91.6 -53.2 -4.5 3.9 3.2 20 20 A W S S+ 0 0 165 2,-0.6 -11,-0.4 -10,-0.0 -14,-0.4 -0.169 113.7 25.2 179.0 -69.7 -6.5 1.3 1.4 21 21 A P S S+ 0 0 39 0, 0.0 2,-0.3 0, 0.0 -14,-0.2 0.293 123.2 50.0 -98.0 11.4 -5.8 1.0 -2.4 22 22 A V S S- 0 0 77 -17,-0.2 -3,-2.0 -16,-0.2 2,-0.7 -0.955 76.3-131.0-152.5 130.6 -2.4 2.4 -2.1 23 23 A c 0 0 2 -19,-3.6 -21,-0.9 -2,-0.3 -19,-0.4 -0.703 360.0 360.0 -81.5 113.4 0.6 1.7 0.1 24 24 A T 0 0 81 -2,-0.7 -7,-2.7 -7,-0.1 -1,-0.1 -0.621 360.0 360.0 -75.5 360.0 1.8 5.0 1.5