==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BIOSYNTHETIC PROTEIN 27-NOV-12 4I4D . COMPND 2 MOLECULE: PEPTIDE SYNTHETASE NRPS TYPE II-PCP; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES VERTICILLUS; . AUTHOR M.E.CUFF,L.BIGELOW,J.BEARDEN,G.BABNIGG,C.J.P.BRUNO,C.BINGMAN . 83 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5195.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 60 72.3 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 . 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 59.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 3.6 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 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 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 3 A A > 0 0 124 0, 0.0 4,-1.1 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 -68.5 33.1 5.7 -0.7 2 4 A P H > + 0 0 96 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.599 360.0 71.7 -77.9 -8.1 34.0 8.9 1.1 3 5 A R H > S+ 0 0 177 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.925 98.8 47.4 -60.1 -46.7 36.9 9.4 -1.4 4 6 A G H > S+ 0 0 43 -3,-0.4 4,-3.0 1,-0.2 5,-0.2 0.910 112.5 50.1 -59.4 -42.2 34.3 10.2 -4.1 5 7 A E H X S+ 0 0 110 -4,-1.1 4,-2.6 1,-0.2 5,-0.2 0.912 108.8 50.1 -67.2 -41.9 32.6 12.6 -1.7 6 8 A R H X S+ 0 0 126 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.911 111.9 49.3 -57.6 -45.1 35.9 14.3 -0.9 7 9 A T H X S+ 0 0 83 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.944 110.5 51.0 -61.2 -47.2 36.5 14.6 -4.7 8 10 A R H X S+ 0 0 138 -4,-3.0 4,-1.7 1,-0.2 -2,-0.2 0.935 113.5 43.6 -54.5 -50.2 33.0 16.1 -5.2 9 11 A R H X S+ 0 0 44 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.886 111.1 53.5 -68.5 -41.0 33.4 18.7 -2.4 10 12 A R H X S+ 0 0 141 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.880 105.4 55.1 -60.3 -35.4 37.0 19.7 -3.5 11 13 A A H X S+ 0 0 34 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.931 110.8 44.5 -65.1 -42.2 35.8 20.3 -7.0 12 14 A L H X S+ 0 0 23 -4,-1.7 4,-2.6 1,-0.2 5,-0.2 0.924 110.7 55.4 -63.5 -44.8 33.1 22.7 -5.7 13 15 A E H X S+ 0 0 35 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.893 105.5 52.0 -54.2 -41.7 35.6 24.3 -3.3 14 16 A R H X S+ 0 0 161 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.896 111.3 46.5 -63.5 -44.7 38.0 25.1 -6.2 15 17 A D H X S+ 0 0 70 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.887 112.2 49.6 -68.1 -41.4 35.2 26.8 -8.2 16 18 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.944 109.6 53.0 -62.0 -41.7 34.0 28.8 -5.2 17 19 A A H X S+ 0 0 18 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.902 106.9 51.9 -61.8 -39.5 37.6 30.0 -4.5 18 20 A A H X S+ 0 0 43 -4,-1.9 4,-2.7 1,-0.2 -1,-0.2 0.889 108.4 51.1 -63.8 -39.4 37.9 31.1 -8.1 19 21 A I H X S+ 0 0 6 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.920 111.2 47.7 -61.0 -47.2 34.7 33.2 -7.8 20 22 A W H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.911 113.3 48.5 -56.3 -46.0 36.0 34.8 -4.6 21 23 A A H X>S+ 0 0 5 -4,-2.4 5,-2.9 -5,-0.2 4,-0.6 0.944 112.5 47.0 -63.8 -47.8 39.3 35.6 -6.2 22 24 A E H ><5S+ 0 0 119 -4,-2.7 3,-0.8 3,-0.2 -2,-0.2 0.928 115.9 46.0 -59.4 -45.1 37.8 37.0 -9.4 23 25 A T H 3<5S+ 0 0 25 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.878 115.9 43.4 -69.0 -38.3 35.4 39.1 -7.3 24 26 A L H 3<5S- 0 0 27 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.399 114.1-114.8 -89.6 3.4 38.0 40.4 -4.8 25 27 A G T <<5 + 0 0 69 -3,-0.8 2,-0.3 -4,-0.6 -3,-0.2 0.850 69.1 132.4 67.5 41.5 40.5 41.1 -7.6 26 28 A R < - 0 0 110 -5,-2.9 -1,-0.2 -6,-0.2 3,-0.1 -0.792 66.5-124.4-122.7 161.2 43.1 38.5 -6.6 27 29 A D S S- 0 0 171 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.848 93.1 -19.9 -69.0 -38.3 45.1 35.8 -8.4 28 30 A S - 0 0 86 -7,-0.1 2,-0.4 -8,-0.1 -1,-0.3 -0.971 57.7-137.2-162.1 165.1 43.7 33.3 -5.9 29 31 A V - 0 0 11 -2,-0.3 -8,-0.1 -3,-0.1 -9,-0.1 -0.987 25.3-121.4-127.2 134.2 42.2 33.0 -2.5 30 32 A G > - 0 0 21 -2,-0.4 3,-1.1 1,-0.1 41,-0.5 -0.400 24.8-117.0 -69.1 152.1 43.1 30.3 0.2 31 33 A P T 3 S+ 0 0 50 0, 0.0 41,-3.0 0, 0.0 42,-0.4 0.718 111.6 38.1 -60.4 -25.0 40.3 28.0 1.5 32 34 A H T 3 S+ 0 0 141 39,-0.2 2,-0.3 38,-0.2 -2,-0.0 0.214 82.7 123.6-117.4 12.7 40.5 29.3 5.0 33 35 A E < - 0 0 81 -3,-1.1 38,-0.4 1,-0.1 2,-0.2 -0.600 66.2-114.1 -78.8 133.7 41.1 33.0 4.5 34 36 A D > - 0 0 61 -2,-0.3 4,-1.9 1,-0.1 36,-0.2 -0.465 15.5-132.7 -72.1 134.8 38.5 35.2 6.2 35 37 A F T 4>S+ 0 0 4 34,-2.2 5,-2.3 1,-0.2 -1,-0.1 0.836 106.7 44.1 -51.5 -48.4 36.2 37.2 3.8 36 38 A A T >45S+ 0 0 51 1,-0.2 3,-2.1 3,-0.2 -1,-0.2 0.883 107.8 57.1 -71.0 -41.9 36.7 40.5 5.7 37 39 A A T 345S+ 0 0 86 1,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.869 103.5 56.9 -54.0 -34.4 40.4 40.0 6.0 38 40 A L T 3<5S- 0 0 15 -4,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.444 127.2-101.6 -75.5 2.7 40.4 39.8 2.2 39 41 A G T < 5 + 0 0 53 -3,-2.1 -3,-0.2 1,-0.2 -2,-0.1 0.559 64.0 167.5 85.4 12.2 38.8 43.2 2.0 40 42 A G < + 0 0 17 -5,-2.3 -1,-0.2 -6,-0.2 2,-0.2 -0.388 8.2 178.8 -67.2 134.6 35.3 41.8 1.3 41 43 A N > - 0 0 72 -2,-0.1 4,-2.6 1,-0.0 5,-0.2 -0.656 47.5 -83.8-120.8-179.2 32.4 44.2 1.5 42 44 A S H > S+ 0 0 90 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.891 127.4 53.3 -55.5 -42.4 28.6 44.0 1.0 43 45 A I H > S+ 0 0 94 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.939 111.5 45.6 -59.9 -45.0 28.9 44.5 -2.8 44 46 A H H > S+ 0 0 38 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.882 109.0 55.9 -64.3 -42.4 31.4 41.6 -3.0 45 47 A A H X S+ 0 0 2 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.900 109.9 45.9 -55.1 -44.9 29.3 39.4 -0.8 46 48 A I H X S+ 0 0 92 -4,-2.0 4,-3.2 2,-0.2 -2,-0.2 0.938 114.1 47.8 -66.3 -45.2 26.3 39.9 -3.2 47 49 A X H X S+ 0 0 147 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.909 113.5 46.4 -63.9 -47.7 28.4 39.2 -6.3 48 50 A I H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.936 115.4 46.6 -58.1 -48.0 30.0 36.1 -4.9 49 51 A T H X S+ 0 0 4 -4,-2.3 4,-2.8 -5,-0.3 5,-0.2 0.937 109.9 52.6 -64.5 -47.4 26.7 34.7 -3.7 50 52 A N H X S+ 0 0 70 -4,-3.2 4,-1.8 1,-0.2 -1,-0.2 0.907 113.4 45.3 -50.2 -44.3 25.0 35.5 -7.0 51 53 A R H X S+ 0 0 86 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.854 111.3 50.3 -73.0 -34.9 27.7 33.6 -8.9 52 54 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.896 109.4 52.9 -70.5 -38.7 27.8 30.7 -6.6 53 55 A E H X>S+ 0 0 40 -4,-2.8 5,-1.5 -5,-0.2 4,-1.0 0.919 110.1 47.7 -59.4 -44.5 24.0 30.4 -6.9 54 56 A E H <5S+ 0 0 143 -4,-1.8 3,-0.5 -5,-0.2 -2,-0.2 0.939 110.8 54.1 -60.4 -43.9 24.3 30.4 -10.7 55 57 A L H <5S+ 0 0 72 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.903 120.0 29.1 -55.4 -45.8 27.1 27.7 -10.3 56 58 A V H <5S- 0 0 29 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.401 104.5-126.4 -99.9 0.1 25.0 25.2 -8.3 57 59 A D T <5S+ 0 0 146 -4,-1.0 2,-0.3 -3,-0.5 -3,-0.2 0.901 72.8 105.6 50.7 52.6 21.7 26.3 -9.8 58 60 A A S > - 0 0 60 -2,-0.4 3,-1.3 1,-0.1 4,-0.5 -0.329 25.2-123.7 -63.8 150.0 21.0 33.2 1.5 62 64 A I H 3> S+ 0 0 62 1,-0.2 4,-2.4 2,-0.2 3,-0.4 0.735 108.2 76.1 -67.2 -20.8 23.8 35.8 1.8 63 65 A R H 3> S+ 0 0 151 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.735 80.4 70.1 -60.3 -22.3 24.1 34.4 5.4 64 66 A V H <> S+ 0 0 15 -3,-1.3 4,-1.1 2,-0.2 5,-0.3 0.970 109.3 31.5 -65.3 -49.3 25.8 31.4 3.9 65 67 A L H X S+ 0 0 0 -4,-0.5 4,-2.8 -3,-0.4 -2,-0.2 0.940 123.0 48.4 -64.8 -49.1 28.9 33.5 2.9 66 68 A L H < S+ 0 0 68 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.698 114.9 43.0 -79.8 -15.1 28.6 35.9 5.8 67 69 A E H < S+ 0 0 125 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.667 122.5 36.7-100.0 -17.7 28.2 33.3 8.6 68 70 A T H < S- 0 0 37 -4,-1.1 -2,-0.2 -5,-0.3 -3,-0.2 0.844 81.3-171.1 -97.4 -41.8 30.8 30.9 7.3 69 71 A R < + 0 0 78 -4,-2.8 -34,-2.2 -5,-0.3 2,-0.3 0.301 52.9 79.3 71.7 -3.5 33.3 33.5 6.1 70 72 A T S > S- 0 0 26 -36,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.924 82.5-120.8-125.7 159.3 35.8 31.2 4.3 71 73 A V H > S+ 0 0 0 -41,-0.5 4,-2.6 -38,-0.4 -39,-0.2 0.937 116.0 47.7 -59.0 -47.5 35.7 29.5 0.9 72 74 A A H > S+ 0 0 8 -41,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.866 112.8 48.1 -61.8 -41.6 35.9 26.0 2.7 73 75 A G H > S+ 0 0 22 -42,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.917 113.2 47.3 -63.7 -45.0 33.2 26.9 5.1 74 76 A X H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.900 111.2 52.7 -63.2 -43.0 30.9 28.2 2.4 75 77 A T H X S+ 0 0 0 -4,-2.6 4,-3.7 1,-0.2 5,-0.2 0.939 109.6 47.7 -57.5 -49.4 31.6 25.1 0.3 76 78 A D H X S+ 0 0 85 -4,-2.3 4,-1.0 1,-0.2 -1,-0.2 0.892 113.2 48.8 -63.4 -39.1 30.7 22.7 3.1 77 79 A H H >X S+ 0 0 85 -4,-2.1 4,-1.7 2,-0.2 3,-0.6 0.959 116.3 40.6 -67.8 -49.6 27.6 24.6 3.8 78 80 A V H 3X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.955 111.6 57.3 -58.0 -49.6 26.5 24.7 0.2 79 81 A H H 3< S+ 0 0 15 -4,-3.7 -1,-0.2 1,-0.3 -2,-0.2 0.642 107.2 53.3 -57.0 -21.5 27.7 21.0 -0.4 80 82 A A H X< S+ 0 0 54 -4,-1.0 3,-2.6 -3,-0.6 -1,-0.3 0.911 105.2 47.7 -76.3 -60.1 25.3 20.1 2.4 81 83 A T H 3< S+ 0 0 78 -4,-1.7 -2,-0.2 1,-0.3 -3,-0.1 0.950 109.8 55.1 -52.8 -46.4 22.2 21.8 1.1 82 84 A L T 3< 0 0 65 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.516 360.0 360.0 -60.6 -5.2 23.0 20.0 -2.3 83 85 A T < 0 0 122 -3,-2.6 -3,-0.1 -5,-0.2 -4,-0.0 -0.460 360.0 360.0-124.7 360.0 23.0 16.6 -0.2