==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 17-DEC-99 1DNY . COMPND 2 MOLECULE: NON-RIBOSOMAL PEPTIDE SYNTHETASE PEPTIDYL . SOURCE 2 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS; . AUTHOR T.WEBER,R.BAUMGARTNER,C.RENNER,M.A.MARAHIEL,T.A.HOLAK . 76 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4929.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 46 60.5 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 . 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 . 1 1.3 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 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 44.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.6 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 1 0 0 1 0 0 0 1 1 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 8 A Y 0 0 118 0, 0.0 25,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 90.5 10.1 -2.8 16.5 2 9 A V - 0 0 153 1,-0.4 24,-0.1 2,-0.0 22,-0.0 0.378 360.0 -12.6-103.7 6.5 12.3 -5.3 14.7 3 10 A A - 0 0 54 3,-0.0 -1,-0.4 7,-0.0 24,-0.0 -0.760 65.8-113.1 165.7 148.9 9.4 -7.2 13.2 4 11 A P - 0 0 41 0, 0.0 3,-0.1 0, 0.0 23,-0.1 -0.036 25.9-124.6 -81.2-171.7 5.6 -7.6 13.4 5 12 A T S S+ 0 0 92 1,-0.4 2,-0.3 -2,-0.0 22,-0.0 0.547 88.0 15.7-115.5 -12.1 3.8 -10.7 14.6 6 13 A N S >> S- 0 0 89 1,-0.1 4,-1.9 0, 0.0 3,-0.6 -0.991 76.9-112.5-156.2 151.1 1.6 -11.4 11.6 7 14 A A H 3> S+ 0 0 77 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.752 115.8 68.7 -62.3 -15.2 1.5 -10.2 8.0 8 15 A V H 3> S+ 0 0 27 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.975 106.2 37.7 -65.8 -46.7 -1.7 -8.5 8.9 9 16 A E H <> S+ 0 0 7 -3,-0.6 4,-1.5 1,-0.2 -2,-0.2 0.804 109.1 67.7 -71.0 -25.1 0.3 -6.2 11.1 10 17 A S H X S+ 0 0 49 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.964 107.3 36.9 -59.1 -48.9 2.9 -6.3 8.3 11 18 A K H X S+ 0 0 65 -4,-2.4 4,-2.2 2,-0.2 5,-0.4 0.988 116.7 49.7 -68.4 -57.3 0.5 -4.4 6.0 12 19 A L H X S+ 0 0 1 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.789 109.4 58.0 -54.6 -19.3 -0.9 -2.1 8.7 13 20 A A H X S+ 0 0 8 -4,-1.5 4,-2.3 -5,-0.2 5,-0.2 0.968 109.5 40.7 -74.8 -51.4 2.8 -1.5 9.5 14 21 A E H X S+ 0 0 112 -4,-2.1 4,-2.4 2,-0.2 3,-0.3 0.996 119.0 45.2 -58.2 -64.0 3.6 -0.3 5.9 15 22 A I H X>S+ 0 0 2 -4,-2.2 4,-1.9 1,-0.2 5,-0.8 0.941 109.8 58.2 -43.5 -54.7 0.3 1.7 5.6 16 23 A W H X5S+ 0 0 5 -4,-1.8 4,-1.8 -5,-0.4 6,-0.5 0.921 110.0 41.0 -42.7 -57.5 1.0 3.1 9.2 17 24 A E H X>S+ 0 0 78 -4,-2.3 5,-0.8 -3,-0.3 4,-0.6 0.852 120.8 45.5 -65.8 -30.9 4.4 4.5 8.2 18 25 A R H ><5S+ 0 0 188 -4,-2.4 3,-0.6 -3,-0.3 -2,-0.2 0.983 120.5 32.9 -75.1 -71.4 3.0 5.8 4.9 19 26 A V H 3<5S+ 0 0 37 -4,-1.9 -3,-0.2 1,-0.3 -2,-0.2 0.862 128.1 43.2 -55.1 -34.5 -0.3 7.4 5.8 20 27 A L H 3< - 0 0 75 36,-0.1 3,-1.8 1,-0.1 4,-0.2 -0.961 11.0-134.7-134.2 115.8 -1.2 4.6 19.1 31 38 A F T 3 S+ 0 0 21 34,-2.2 3,-0.4 -2,-0.4 10,-0.2 0.772 111.1 52.2 -41.5 -23.1 -2.3 6.3 15.8 32 39 A F T 3 S+ 0 0 153 33,-0.3 -1,-0.3 1,-0.2 5,-0.1 -0.188 72.4 112.9-108.3 44.0 -1.9 9.5 17.9 33 40 A Q S < S- 0 0 113 -3,-1.8 -1,-0.2 1,-0.1 -2,-0.1 0.642 105.0 -22.9 -86.6 -14.3 1.7 8.8 19.1 34 41 A I S S+ 0 0 147 -3,-0.4 -1,-0.1 -4,-0.2 -2,-0.1 0.047 112.2 87.1 168.9 64.2 3.0 11.7 17.0 35 42 A G - 0 0 54 2,-0.1 2,-0.2 -3,-0.0 -3,-0.1 -0.090 66.8-105.8-138.1-120.1 0.9 12.8 14.0 36 43 A G - 0 0 31 1,-0.5 4,-0.4 -2,-0.1 3,-0.1 -0.757 68.4 -5.2 176.7 134.0 -2.1 15.2 13.6 37 44 A H S S- 0 0 178 -2,-0.2 -1,-0.5 1,-0.2 4,-0.3 -0.014 77.4-100.0 61.6-178.2 -5.8 14.9 13.2 38 45 A S S > S+ 0 0 47 2,-0.1 4,-2.5 1,-0.1 5,-0.3 0.486 99.0 96.2-117.0 -8.4 -7.3 11.4 12.7 39 46 A L H > S+ 0 0 132 1,-0.2 4,-2.1 2,-0.2 -2,-0.1 0.801 84.7 58.3 -53.6 -23.9 -7.8 11.5 8.9 40 47 A K H > S+ 0 0 96 -4,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.994 106.1 40.7 -71.3 -68.3 -4.4 9.6 8.9 41 48 A A H > S+ 0 0 3 -4,-0.3 4,-2.2 1,-0.2 3,-0.3 0.931 114.2 56.8 -46.9 -44.7 -5.2 6.6 11.0 42 49 A M H X S+ 0 0 51 -4,-2.5 4,-2.5 1,-0.3 5,-0.3 0.975 100.3 56.4 -51.2 -53.9 -8.5 6.5 9.1 43 50 A A H X S+ 0 0 32 -4,-2.1 4,-2.0 1,-0.3 -1,-0.3 0.910 105.7 53.2 -43.7 -42.3 -6.5 6.3 5.9 44 51 A V H X S+ 0 0 0 -4,-2.0 4,-1.7 -3,-0.3 -1,-0.3 0.957 105.0 51.7 -59.6 -48.3 -5.0 3.2 7.5 45 52 A A H X S+ 0 0 2 -4,-2.2 4,-1.3 -3,-0.3 -1,-0.2 0.884 108.3 52.8 -58.1 -31.9 -8.5 1.7 8.2 46 53 A A H X S+ 0 0 35 -4,-2.5 4,-2.4 -5,-0.3 5,-0.3 0.882 102.3 58.1 -70.4 -33.0 -9.1 2.4 4.4 47 54 A Q H X S+ 0 0 42 -4,-2.0 4,-2.2 -5,-0.3 5,-0.3 0.865 105.8 50.3 -63.1 -31.2 -5.9 0.5 3.8 48 55 A V H X S+ 0 0 1 -4,-1.7 4,-1.4 2,-0.2 6,-0.7 0.805 108.7 51.7 -75.9 -28.8 -7.7 -2.4 5.6 49 56 A H H < S+ 0 0 123 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.862 116.4 38.5 -77.7 -33.6 -10.7 -2.0 3.4 50 57 A R H < S+ 0 0 212 -4,-2.4 -2,-0.2 1,-0.1 -3,-0.2 0.931 120.6 44.6 -80.9 -46.5 -8.7 -2.2 0.2 51 58 A E H < S+ 0 0 68 -4,-2.2 2,-0.3 -5,-0.3 -3,-0.2 0.895 135.3 9.0 -63.0 -36.3 -6.4 -4.8 1.4 52 59 A Y < - 0 0 66 -4,-1.4 2,-0.4 -5,-0.3 -1,-0.2 -0.979 67.7-127.6-141.7 156.6 -9.4 -6.6 2.8 53 60 A Q + 0 0 193 -2,-0.3 2,-0.3 -3,-0.1 -4,-0.2 -0.233 65.2 138.2 -95.3 43.9 -13.2 -6.3 2.6 54 61 A V - 0 0 36 -6,-0.7 2,-1.3 -2,-0.4 -2,-0.1 -0.637 64.2-109.9 -91.9 149.1 -13.3 -6.3 6.4 55 62 A E + 0 0 166 -2,-0.3 -2,-0.1 18,-0.1 -1,-0.1 -0.620 52.0 154.9 -80.7 97.3 -15.6 -3.9 8.4 56 63 A L + 0 0 16 -2,-1.3 -7,-0.1 -11,-0.1 -8,-0.1 -0.759 17.1 178.8-126.7 86.2 -13.1 -1.5 10.0 57 64 A P > - 0 0 54 0, 0.0 4,-1.6 0, 0.0 5,-0.2 -0.140 44.4-100.5 -77.5 175.7 -15.0 1.8 10.7 58 65 A L H > S+ 0 0 59 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.926 123.0 57.6 -67.6 -41.9 -13.5 4.8 12.4 59 66 A K H > S+ 0 0 170 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.856 107.4 49.6 -58.4 -29.1 -15.1 4.0 15.8 60 67 A V H > S+ 0 0 14 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.871 106.9 53.3 -76.8 -34.1 -13.2 0.7 15.5 61 68 A L H < S+ 0 0 3 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.777 112.5 46.7 -69.9 -21.2 -10.0 2.6 14.8 62 69 A F H < S+ 0 0 123 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.830 111.2 49.1 -87.4 -34.6 -10.8 4.5 18.0 63 70 A A H < S+ 0 0 78 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.802 134.8 14.9 -72.8 -28.3 -11.6 1.4 20.0 64 71 A Q S < S+ 0 0 54 -4,-1.9 2,-2.0 -5,-0.2 -1,-0.3 -0.457 75.5 170.8-146.1 65.7 -8.3 -0.2 18.8 65 72 A P + 0 0 37 0, 0.0 -34,-2.2 0, 0.0 2,-0.3 -0.368 49.3 81.8 -77.4 60.7 -6.2 2.6 17.3 66 73 A T S > S- 0 0 3 -2,-2.0 4,-1.6 -36,-0.2 5,-0.2 -0.940 84.8-103.7-154.0 176.0 -3.0 0.6 16.8 67 74 A I H > S+ 0 0 2 -40,-1.6 4,-2.3 -2,-0.3 5,-0.3 0.911 118.0 42.0 -74.3 -42.9 -1.2 -1.9 14.5 68 75 A K H > S+ 0 0 112 -41,-1.7 4,-1.6 2,-0.2 5,-0.2 0.951 119.1 45.0 -70.4 -45.2 -1.7 -5.0 16.6 69 76 A A H > S+ 0 0 19 -42,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.879 118.9 43.9 -66.3 -35.0 -5.3 -4.1 17.5 70 77 A L H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 3,-0.4 0.987 114.8 45.2 -73.0 -62.0 -5.9 -3.2 13.8 71 78 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.3 5,-0.3 0.832 117.2 49.6 -51.1 -28.0 -4.2 -6.2 12.2 72 79 A Q H X S+ 0 0 89 -4,-1.6 4,-1.5 -5,-0.3 -1,-0.3 0.872 103.3 57.1 -81.2 -34.5 -6.0 -8.2 14.8 73 80 A Y H < S+ 0 0 84 -4,-1.8 -2,-0.2 -3,-0.4 -1,-0.2 0.893 124.4 26.3 -61.9 -33.2 -9.4 -6.6 14.0 74 81 A V H < S+ 0 0 23 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.906 121.6 49.0 -88.9 -73.7 -8.8 -7.9 10.5 75 82 A A H < 0 0 47 -4,-1.8 -3,-0.2 -5,-0.2 -2,-0.2 0.763 360.0 360.0 -39.0 -27.1 -6.5 -10.9 10.8 76 83 A T < 0 0 122 -4,-1.5 -3,-0.2 -5,-0.3 -4,-0.1 -0.065 360.0 360.0-157.9 360.0 -9.0 -12.0 13.5