==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 03-SEP-09 2RQO . COMPND 2 MOLECULE: POLYTHEONAMIDE B; . SOURCE 2 ORGANISM_SCIENTIFIC: THEONELLA SWINHOEI; . AUTHOR N.HAMADA,S.MATSUNAGA,M.FUJIWARA,K.FUJJITA,H.HIROTA,R.SCHMUCK . 48 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3248.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 48100.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 83.3 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 . 21 43.8 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 . 7 14.6 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+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 1 0 0 0 0 0 0 0 1 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 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 G 0 0 75 0, 0.0 7,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 168.9 18.6 2.3 2.5 2 2 A X E +a 8 0A 153 5,-0.2 2,-0.3 2,-0.1 7,-0.2 -0.962 360.0 12.5-122.5 131.3 17.6 3.3 -1.0 3 3 A G E S-a 9 0A 24 5,-2.6 7,-2.3 -2,-0.4 2,-0.2 -0.793 107.8 -4.4 109.2-149.5 16.6 0.8 -3.7 4 4 A X E S+a 10 0A 128 -2,-0.3 2,-0.4 5,-0.2 7,-0.2 -0.586 108.7 42.5 -83.0 144.7 15.8 -3.0 -3.5 5 5 A X E S-a 11 0A 108 5,-1.9 7,-1.6 -2,-0.2 2,-0.4 -0.981 114.6 -21.2 128.4-118.0 16.2 -4.7 -0.1 6 6 A X E S+a 12 0A 109 -2,-0.4 2,-0.3 5,-0.2 7,-0.2 -0.999 109.8 47.9-130.6 128.1 14.9 -2.9 3.1 7 7 A X E S-a 13 0A 31 5,-2.6 7,-1.7 -2,-0.4 2,-0.4 -0.929 107.4 -23.7 146.5-124.4 14.5 0.9 3.1 8 8 A X E S+a 2 0A 73 -7,-2.0 -5,-2.6 -2,-0.3 2,-0.4 -0.991 115.5 43.0-123.4 132.5 12.7 3.0 0.4 9 9 A X E S-a 3 0A 74 5,-1.7 7,-1.5 -2,-0.4 2,-0.3 -0.851 109.8 -12.9 135.5 -95.0 12.4 1.4 -3.1 10 10 A A E S+a 4 0A 21 -7,-2.3 -5,-1.9 -2,-0.4 2,-0.7 -0.997 105.6 32.0-142.8 160.1 11.5 -2.3 -3.1 11 11 A G E S-a 5 0A 36 5,-1.4 7,-2.0 -2,-0.3 2,-0.3 -0.897 110.8 -7.3 99.8 -91.3 11.2 -5.3 -0.8 12 12 A A E S+a 6 0A 31 -7,-1.6 -5,-2.6 -2,-0.7 2,-0.5 -0.999 108.0 35.8-143.9 151.4 10.2 -3.8 2.6 13 13 A X E S-a 7 0A 102 5,-1.9 7,-1.9 -2,-0.3 2,-0.3 -0.838 110.8 -14.5 118.6 -86.2 9.7 -0.4 4.4 14 14 A A E S+a 8 0A 16 -7,-1.7 -5,-1.7 -2,-0.5 2,-0.8 -0.975 108.8 38.4-145.3 160.3 8.4 2.0 1.7 15 15 A X E S+a 9 0A 81 5,-2.3 7,-2.3 -2,-0.3 2,-0.3 -0.857 111.8 2.3 105.3 -93.2 8.0 2.1 -2.1 16 16 A X E S+a 10 0A 65 -7,-1.5 -5,-1.4 -2,-0.8 2,-0.4 -0.980 110.9 22.3-130.8 143.5 7.0 -1.4 -3.4 17 17 A G E S-a 11 0A 25 5,-2.5 7,-2.1 -2,-0.3 2,-0.7 -0.927 112.8 -1.0 105.3-141.9 6.4 -4.6 -1.4 18 18 A A E S+a 12 0A 59 -7,-2.0 -5,-1.9 -2,-0.4 2,-0.3 -0.868 112.1 41.3 -93.0 119.4 5.4 -4.8 2.2 19 19 A G E S-a 13 0A 14 5,-2.8 7,-2.0 -2,-0.7 2,-0.6 -0.981 106.7 -18.8 146.0-155.3 5.2 -1.3 3.8 20 20 A X E S+a 14 0A 101 -7,-1.9 -5,-2.3 -2,-0.3 2,-0.3 -0.808 112.0 38.4 -87.8 122.6 3.8 2.1 2.7 21 21 A X E S-a 15 0A 42 5,-2.7 7,-2.7 -2,-0.6 2,-0.5 -0.981 109.7 -10.9 143.6-124.3 3.4 2.3 -1.1 22 22 A X E S+a 16 0A 90 -7,-2.3 -5,-2.5 -2,-0.3 2,-0.3 -0.952 111.6 33.2-119.3 128.9 2.2 -0.5 -3.4 23 23 A X E S-a 17 0A 73 5,-2.6 7,-0.5 -2,-0.5 2,-0.3 -0.809 112.6 -17.7 138.7 -94.4 1.8 -4.2 -2.3 24 24 A A E S+a 18 0A 36 -7,-2.1 -5,-2.8 -2,-0.3 2,-0.2 -0.976 107.1 42.4-145.7 145.1 0.7 -4.6 1.3 25 25 A G E S-a 19 0A 28 5,-2.9 2,-0.3 -2,-0.3 -5,-0.2 -0.638 111.5 -10.4 126.4 -81.3 0.7 -2.3 4.5 26 26 A G E S+a 20 0A 13 -7,-2.0 -5,-2.7 5,-0.2 2,-0.7 -0.972 110.9 33.7-146.1 158.5 -0.5 1.1 3.4 27 27 A X E S+ab 21 33A 60 5,-2.7 7,-2.5 -2,-0.3 2,-0.4 -0.916 112.8 0.5 99.6-107.8 -1.1 2.9 0.0 28 28 A I E S+ab 22 34A 52 -7,-2.7 -5,-2.6 -2,-0.7 2,-0.4 -0.954 115.4 31.1-123.3 136.8 -2.4 0.5 -2.6 29 29 A X E S-ab 23 35A 83 5,-1.8 7,-2.5 -2,-0.4 2,-0.4 -0.900 118.1 -9.4 126.8 -99.2 -3.1 -3.3 -2.2 30 30 A X E S+ab 24 36A 67 -7,-0.5 -5,-2.9 -2,-0.4 2,-0.4 -0.999 110.9 44.5-135.2 135.6 -4.2 -4.2 1.4 31 31 A X E S- b 0 37A 83 5,-1.9 7,-0.6 -2,-0.4 2,-0.4 -0.927 106.8 -19.1 139.5-113.3 -4.1 -1.8 4.3 32 32 A G E S+ b 0 38A 33 -2,-0.4 -5,-2.7 5,-0.2 2,-0.4 -0.981 111.6 31.6-140.0 119.3 -5.3 1.9 4.1 33 33 A X E S+bb 27 39A 69 5,-2.6 7,-2.2 -2,-0.4 2,-0.3 -0.971 110.3 2.4 139.0-111.1 -5.7 3.8 0.8 34 34 A I E S+bb 28 40A 53 -7,-2.5 -5,-1.8 -2,-0.4 2,-0.4 -0.746 108.9 28.2-108.7 156.2 -6.7 1.8 -2.4 35 35 A X E S-bb 29 41A 77 5,-1.9 7,-2.5 -2,-0.3 2,-0.5 -0.861 117.9 -4.2 99.9-136.5 -7.5 -1.9 -2.7 36 36 A V E S+bb 30 42A 50 -7,-2.5 -5,-1.9 -2,-0.4 2,-0.3 -0.808 114.3 44.4 -93.1 131.4 -8.9 -3.7 0.3 37 37 A X E S-bb 31 43A 86 5,-2.7 7,-1.9 -2,-0.5 2,-0.4 -0.979 104.1 -24.4 145.7-133.4 -9.1 -1.6 3.5 38 38 A A E S+bb 32 44A 33 -7,-0.6 -5,-2.6 -2,-0.3 2,-0.4 -0.993 109.3 39.5-119.8 132.8 -10.3 2.0 4.0 39 39 A X E S-bb 33 45A 75 5,-2.5 7,-1.9 -2,-0.4 2,-0.4 -0.911 112.6 -12.5 133.4-100.2 -10.3 4.5 1.1 40 40 A V E S+bb 34 46A 27 -7,-2.2 -5,-1.9 -2,-0.4 2,-0.2 -0.959 109.5 35.9-142.3 128.7 -11.3 3.2 -2.3 41 41 A X E S-bb 35 47A 45 5,-2.3 7,-2.2 -2,-0.4 2,-0.3 -0.732 110.1 -3.7 142.3 -91.1 -11.8 -0.4 -3.5 42 42 A V E S+b 36 0A 48 -7,-2.5 -5,-2.7 5,-0.3 2,-0.6 -0.992 112.0 27.5-138.0 141.2 -13.2 -2.9 -0.9 43 43 A X E S-b 37 0A 81 5,-1.9 2,-0.3 -2,-0.3 -5,-0.2 -0.938 110.6 -12.0 114.5-105.2 -14.1 -2.3 2.8 44 44 A X E S+b 38 0A 163 -7,-1.9 -5,-2.5 -2,-0.6 2,-0.6 -0.940 107.0 42.3-130.7 156.8 -15.0 1.4 3.7 45 45 A X E S-b 39 0A 120 -2,-0.3 2,-0.4 -7,-0.2 -5,-0.2 -0.920 118.6 -9.1 112.0 -96.2 -14.8 4.7 1.9 46 46 A Q E S+b 40 0A 108 -7,-1.9 -5,-2.3 -2,-0.6 2,-0.3 -0.976 113.3 29.5-137.8 114.8 -15.9 4.2 -1.8 47 47 A X E b 41 0A 94 -2,-0.4 -5,-0.3 -7,-0.2 -2,-0.1 -0.971 360.0 360.0 141.9-155.1 -16.4 0.6 -3.2 48 48 A T 0 0 133 -7,-2.2 -5,-1.9 -2,-0.3 -4,-0.1 -0.592 360.0 360.0 -80.4 360.0 -17.6 -2.8 -1.9