==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BIOSYNTHETIC PROTEIN 14-MAR-13 4JN5 . COMPND 2 MOLECULE: CDA PEPTIDE SYNTHETASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES COELICOLOR; . AUTHOR K.BLOUDOFF,T.M.SCHMEING . 860 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35743.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 610 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 134 15.6 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 . 7 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 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-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 . 84 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 274 31.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 1 0 0 0 2 0 1 1 1 6 3 0 2 3 0 1 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 2 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 PARALLEL BRIDGES PER LADDER . 7 2 0 0 2 2 5 4 1 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 2 0 0 4 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 4 A N 0 0 146 0, 0.0 74,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -24.3 15.8 -11.2 -60.3 2 5 A S + 0 0 54 1,-0.1 73,-0.1 72,-0.1 0, 0.0 0.474 360.0 61.6 -93.2 -6.6 13.0 -13.6 -61.1 3 6 A S S S+ 0 0 94 71,-0.1 -1,-0.1 2,-0.1 2,-0.1 0.728 76.0 108.9 -88.8 -26.8 15.7 -16.3 -61.5 4 7 A V - 0 0 67 1,-0.1 2,-0.7 71,-0.1 71,-0.5 -0.308 65.3-141.5 -55.1 123.2 16.9 -16.0 -57.9 5 8 A R - 0 0 127 69,-0.1 2,-0.3 -2,-0.1 69,-0.2 -0.816 16.6-154.2 -93.2 116.2 15.8 -19.2 -56.0 6 9 A H B -A 73 0A 14 67,-2.6 67,-2.9 -2,-0.7 2,-0.2 -0.665 13.6-119.2 -93.3 144.1 14.8 -18.3 -52.4 7 10 A G - 0 0 34 -2,-0.3 2,-0.2 65,-0.2 187,-0.1 -0.477 25.7-122.9 -78.2 149.6 15.0 -20.7 -49.5 8 11 A L - 0 0 9 63,-0.3 2,-0.1 -2,-0.2 -1,-0.1 -0.537 21.9-115.2 -86.8 157.0 11.9 -21.7 -47.6 9 12 A T > - 0 0 1 285,-0.2 4,-2.6 -2,-0.2 5,-0.2 -0.400 34.1-103.2 -79.1 167.3 11.3 -21.3 -43.8 10 13 A S H > S+ 0 0 19 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.911 126.2 50.1 -57.3 -42.4 11.0 -24.4 -41.6 11 14 A A H > S+ 0 0 1 1,-0.2 4,-1.9 283,-0.2 -1,-0.2 0.855 110.4 49.7 -64.8 -36.5 7.3 -23.7 -41.5 12 15 A Q H > S+ 0 0 2 282,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.868 108.0 53.0 -71.6 -37.4 7.1 -23.4 -45.3 13 16 A H H X S+ 0 0 48 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.919 107.9 52.2 -60.7 -44.0 9.0 -26.7 -45.7 14 17 A E H X S+ 0 0 47 -4,-2.1 4,-2.2 1,-0.2 5,-0.2 0.941 111.6 45.3 -56.2 -50.9 6.5 -28.4 -43.4 15 18 A V H X S+ 0 0 6 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.895 112.7 52.2 -61.6 -42.1 3.6 -27.1 -45.5 16 19 A W H X S+ 0 0 17 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.955 111.5 44.5 -57.9 -54.1 5.4 -28.1 -48.7 17 20 A L H < S+ 0 0 96 -4,-2.8 4,-0.3 1,-0.2 -1,-0.2 0.864 115.8 47.2 -62.1 -38.6 6.1 -31.7 -47.7 18 21 A A H X S+ 0 0 32 -4,-2.2 4,-0.6 -5,-0.2 3,-0.5 0.771 110.8 53.6 -73.1 -26.1 2.6 -32.1 -46.3 19 22 A Q H < S+ 0 0 11 -4,-1.7 3,-0.4 1,-0.2 -2,-0.2 0.780 97.0 64.3 -78.9 -28.7 1.1 -30.6 -49.5 20 23 A Q T < S+ 0 0 95 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.625 94.9 62.4 -71.2 -12.3 3.0 -33.0 -51.7 21 24 A L T 4 S+ 0 0 139 -3,-0.5 -1,-0.2 -4,-0.3 -2,-0.2 0.854 121.6 17.7 -78.6 -37.8 0.9 -35.8 -50.2 22 25 A D S < S+ 0 0 54 -4,-0.6 3,-0.4 -3,-0.4 -1,-0.2 -0.648 71.8 175.0-136.4 77.9 -2.4 -34.4 -51.4 23 26 A P S S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 105,-0.1 0.856 82.6 41.4 -51.5 -48.6 -1.6 -31.9 -54.3 24 27 A R S S+ 0 0 183 101,-0.1 -2,-0.0 103,-0.1 -5,-0.0 0.733 92.5 109.9 -77.0 -22.7 -5.3 -31.2 -55.2 25 28 A G - 0 0 11 -3,-0.4 101,-0.4 -6,-0.2 3,-0.2 -0.127 60.4-150.9 -52.7 147.5 -6.4 -31.1 -51.6 26 29 A A > + 0 0 16 1,-0.2 3,-1.8 99,-0.2 -1,-0.1 0.009 57.4 123.9-108.0 26.3 -7.4 -27.7 -50.2 27 30 A H T 3 S+ 0 0 44 1,-0.3 -1,-0.2 -5,-0.2 -2,-0.0 0.632 72.8 49.6 -65.9 -15.9 -6.3 -28.6 -46.6 28 31 A Y T 3 S+ 0 0 37 -3,-0.2 126,-3.0 346,-0.1 2,-0.7 0.135 76.0 120.4-112.7 19.6 -3.9 -25.6 -46.4 29 32 A R E < +C 153 0B 4 -3,-1.8 124,-0.2 93,-0.3 2,-0.2 -0.768 40.1 169.0 -80.9 114.4 -6.4 -23.0 -47.6 30 33 A T E +C 152 0B 2 122,-2.0 122,-2.4 -2,-0.7 2,-0.3 -0.623 3.8 155.6-117.4 179.0 -6.6 -20.5 -44.7 31 34 A G E -CD 151 372B 0 341,-2.1 341,-2.3 120,-0.2 340,-2.3 -0.905 22.2-155.7 170.0 162.4 -8.1 -17.0 -44.3 32 35 A S E -CD 150 370B 0 118,-1.8 118,-2.6 -2,-0.3 2,-0.3 -0.746 16.3-141.7-137.6-172.7 -9.5 -14.2 -42.3 33 36 A C E -CD 149 369B 0 336,-1.7 336,-2.3 -2,-0.2 2,-0.6 -0.993 10.1-129.8-156.3 153.2 -11.8 -11.2 -42.8 34 37 A L E -CD 148 368B 0 114,-2.2 114,-2.4 -2,-0.3 2,-0.8 -0.931 15.6-148.0-106.3 119.4 -12.4 -7.6 -41.8 35 38 A E E -CD 147 367B 71 332,-3.0 332,-2.2 -2,-0.6 2,-0.5 -0.782 22.2-163.0 -82.0 111.3 -15.8 -6.6 -40.7 36 39 A I E -CD 146 366B 3 110,-2.9 110,-2.7 -2,-0.8 330,-0.2 -0.864 17.8-161.4-106.9 128.3 -16.0 -3.0 -41.9 37 40 A D S S+ 0 0 105 328,-1.8 -1,-0.1 -2,-0.5 329,-0.1 0.489 72.0 53.1 -86.6 -4.7 -18.7 -0.7 -40.4 38 41 A G S S- 0 0 8 327,-0.2 108,-0.2 108,-0.1 2,-0.1 -0.913 89.9 -92.8-132.8 159.0 -18.5 1.9 -43.2 39 42 A P - 0 0 95 0, 0.0 2,-0.3 0, 0.0 106,-0.1 -0.442 39.5-163.5 -69.9 138.1 -18.8 2.1 -47.0 40 43 A L - 0 0 16 -2,-0.1 2,-0.7 -4,-0.1 3,-0.1 -0.928 25.9-110.2-123.7 149.2 -15.5 1.9 -49.0 41 44 A D > - 0 0 65 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 -0.682 24.2-159.9 -78.8 112.1 -14.7 2.7 -52.6 42 45 A H H > S+ 0 0 50 -2,-0.7 4,-2.9 1,-0.2 5,-0.2 0.891 88.0 55.2 -59.3 -44.3 -14.0 -0.6 -54.4 43 46 A A H > S+ 0 0 62 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.936 112.7 41.8 -56.0 -50.2 -12.1 1.0 -57.2 44 47 A V H > S+ 0 0 11 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.895 114.2 52.5 -64.4 -40.8 -9.6 2.7 -54.9 45 48 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.885 107.2 51.7 -64.3 -39.5 -9.4 -0.4 -52.7 46 49 A S H X S+ 0 0 30 -4,-2.9 4,-1.4 2,-0.2 -1,-0.2 0.851 111.8 48.5 -62.9 -34.7 -8.6 -2.6 -55.7 47 50 A R H X S+ 0 0 96 -4,-1.5 4,-1.6 -5,-0.2 -2,-0.2 0.905 109.9 49.9 -72.2 -43.1 -5.9 -0.1 -56.5 48 51 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.791 106.6 58.4 -65.6 -28.7 -4.5 -0.1 -53.0 49 52 A L H X S+ 0 0 0 -4,-1.7 4,-3.6 2,-0.2 5,-0.3 0.936 103.9 48.9 -67.1 -47.9 -4.5 -3.9 -53.1 50 53 A R H X S+ 0 0 46 -4,-1.4 4,-2.5 1,-0.2 -2,-0.2 0.897 113.9 47.1 -59.7 -41.7 -2.2 -4.1 -56.1 51 54 A L H X S+ 0 0 74 -4,-1.6 4,-1.2 2,-0.2 -1,-0.2 0.899 114.8 46.9 -65.4 -41.9 0.2 -1.6 -54.5 52 55 A T H < S+ 0 0 0 -4,-2.2 3,-0.5 2,-0.2 4,-0.4 0.951 114.1 46.6 -63.6 -51.9 0.1 -3.6 -51.2 53 56 A V H >< S+ 0 0 4 -4,-3.6 3,-1.8 1,-0.2 6,-0.3 0.917 108.7 55.3 -55.8 -47.5 0.6 -6.9 -52.9 54 57 A A H 3< S+ 0 0 42 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.805 109.8 47.6 -58.2 -30.6 3.5 -5.6 -55.0 55 58 A G T 3< S+ 0 0 30 -4,-1.2 2,-0.7 -3,-0.5 -1,-0.3 0.455 99.3 76.2 -89.9 -2.1 5.2 -4.5 -51.8 56 59 A T X - 0 0 2 -3,-1.8 3,-1.6 -4,-0.4 4,-0.5 -0.846 63.5-168.0-113.8 94.4 4.6 -7.9 -50.1 57 60 A E G > S+ 0 0 46 -2,-0.7 3,-2.0 1,-0.3 19,-0.3 0.847 83.9 58.0 -50.6 -44.2 7.1 -10.4 -51.5 58 61 A T G > S+ 0 0 4 234,-0.4 3,-0.6 1,-0.3 75,-0.3 0.767 104.5 52.1 -62.9 -26.0 5.4 -13.4 -50.0 59 62 A L G < S+ 0 0 2 -3,-1.6 -1,-0.3 -6,-0.3 -2,-0.2 0.493 109.4 51.1 -86.6 -4.2 2.2 -12.6 -51.8 60 63 A C G < S+ 0 0 0 -3,-2.0 16,-3.0 -4,-0.5 2,-0.3 0.252 93.3 106.7-110.0 8.0 4.1 -12.3 -55.1 61 64 A S E < -B 75 0A 0 -3,-0.6 71,-0.6 14,-0.2 72,-0.4 -0.636 45.5-168.9-100.0 147.5 5.8 -15.7 -54.8 62 65 A R E -B 74 0A 49 12,-2.7 12,-3.2 -2,-0.3 2,-0.4 -0.820 20.8-127.8-118.4 164.8 5.3 -19.1 -56.5 63 66 A F E +B 73 0A 3 65,-2.6 2,-0.2 -2,-0.3 10,-0.2 -0.962 32.6 159.4-122.3 134.4 6.9 -22.4 -55.5 64 67 A L E -B 72 0A 45 8,-2.5 8,-2.7 -2,-0.4 2,-0.4 -0.817 32.4-113.6-139.1 175.8 8.9 -24.7 -57.7 65 68 A T E -B 71 0A 70 6,-0.3 5,-0.0 -2,-0.2 -2,-0.0 -0.931 21.3-140.1-118.8 144.1 11.4 -27.6 -57.5 66 69 A D > - 0 0 40 4,-2.6 3,-1.6 -2,-0.4 -1,-0.1 -0.037 49.4 -73.4 -83.0-166.2 15.0 -27.7 -58.6 67 70 A E T 3 S+ 0 0 149 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.535 132.6 54.6 -70.4 -5.2 16.8 -30.5 -60.4 68 71 A E T 3 S- 0 0 157 2,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.423 116.5-108.9-107.4 -2.3 16.9 -32.4 -57.1 69 72 A G S < S+ 0 0 47 -3,-1.6 -2,-0.1 1,-0.3 0, 0.0 0.408 75.5 138.6 86.3 -1.8 13.2 -32.3 -56.4 70 73 A R - 0 0 127 1,-0.1 -4,-2.6 -5,-0.0 -1,-0.3 -0.539 53.7-116.4 -77.2 142.4 13.8 -29.8 -53.6 71 74 A P E + B 0 65A 14 0, 0.0 2,-0.3 0, 0.0 -63,-0.3 -0.442 33.5 176.4 -80.9 150.3 11.4 -26.8 -53.3 72 75 A Y E - B 0 64A 39 -8,-2.7 -8,-2.5 -2,-0.1 2,-0.4 -0.986 28.0-116.0-149.2 155.5 12.3 -23.2 -53.7 73 76 A R E -AB 6 63A 1 -67,-2.9 -67,-2.6 -2,-0.3 2,-0.4 -0.776 24.3-160.6 -97.2 132.2 10.5 -19.9 -53.7 74 77 A A E - B 0 62A 7 -12,-3.2 -12,-2.7 -2,-0.4 2,-0.6 -0.926 14.5-132.8-114.9 136.4 10.3 -17.7 -56.8 75 78 A Y E - B 0 61A 55 -71,-0.5 -14,-0.2 -2,-0.4 -71,-0.1 -0.765 22.9-178.1 -92.0 115.8 9.4 -14.0 -56.9 76 79 A C - 0 0 3 -16,-3.0 19,-0.2 -2,-0.6 56,-0.1 -0.886 17.7-144.7-117.8 100.5 6.9 -13.0 -59.5 77 80 A P - 0 0 54 0, 0.0 18,-0.8 0, 0.0 2,-0.1 -0.280 21.7-117.1 -59.5 144.5 6.1 -9.2 -59.6 78 81 A P - 0 0 17 0, 0.0 3,-0.1 0, 0.0 -18,-0.0 -0.444 35.3 -93.5 -78.4 158.5 2.5 -8.3 -60.4 79 82 A A - 0 0 5 16,-0.4 3,-0.1 1,-0.1 -25,-0.1 -0.303 49.1 -92.9 -66.9 154.6 1.6 -6.3 -63.5 80 83 A P > - 0 0 86 0, 0.0 3,-1.7 0, 0.0 5,-0.1 -0.245 54.2 -82.5 -61.8 157.5 1.3 -2.5 -63.3 81 84 A E T 3 S+ 0 0 101 1,-0.3 3,-0.1 -3,-0.1 -34,-0.0 -0.407 117.6 15.3 -62.0 135.6 -2.1 -1.0 -62.6 82 85 A G T 3 S+ 0 0 76 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.372 95.8 135.7 81.9 -5.5 -4.2 -0.7 -65.8 83 86 A S < - 0 0 58 -3,-1.7 -1,-0.3 1,-0.1 -4,-0.1 -0.401 61.7-133.5 -74.4 152.1 -1.9 -3.1 -67.7 84 87 A A - 0 0 89 -3,-0.1 -1,-0.1 -2,-0.1 -3,-0.0 0.565 35.4-135.5 -79.8 -9.1 -3.4 -5.8 -69.8 85 88 A A - 0 0 42 1,-0.2 2,-0.5 -5,-0.1 9,-0.1 0.946 28.3-170.1 53.4 56.6 -0.9 -8.2 -68.2 86 89 A V - 0 0 119 1,-0.0 2,-0.4 0, 0.0 -1,-0.2 -0.688 2.4-160.5 -82.3 121.3 0.2 -9.9 -71.4 87 90 A E - 0 0 85 -2,-0.5 5,-0.0 4,-0.1 -1,-0.0 -0.821 12.6-133.2-106.2 141.5 2.3 -13.0 -70.7 88 91 A D > - 0 0 108 -2,-0.4 3,-2.5 4,-0.2 0, 0.0 -0.715 25.7-119.6 -87.5 141.6 4.7 -14.7 -73.1 89 92 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.743 116.6 32.6 -50.9 -26.7 4.4 -18.6 -73.3 90 93 A D T 3 S+ 0 0 156 2,-0.1 2,-0.2 3,-0.0 -3,-0.0 0.057 105.5 97.0-120.1 22.7 8.0 -18.8 -72.1 91 94 A G S < S- 0 0 40 -3,-2.5 -4,-0.1 1,-0.1 0, 0.0 -0.517 86.7 -75.3-106.5 175.1 8.2 -15.7 -69.9 92 95 A V - 0 0 74 -2,-0.2 -4,-0.2 1,-0.1 2,-0.1 -0.579 53.0-124.0 -71.9 123.0 7.8 -15.0 -66.2 93 96 A P - 0 0 15 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.404 21.9-120.3 -69.3 141.7 4.2 -15.2 -65.2 94 97 A Y - 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