==== 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 4JN3 . COMPND 2 MOLECULE: CDA PEPTIDE SYNTHETASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES COELICOLOR; . AUTHOR K.BLOUDOFF,T.M.SCHMEING . 893 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37351.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 623 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 142 15.9 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 . 9 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 0.1 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 . 69 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 284 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 2 0 0 0 2 0 0 1 1 7 3 0 0 4 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 9 2 0 0 2 2 2 8 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 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 0 170 0, 0.0 3,-1.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -49.6 37.3 56.2 150.2 2 5 A S T 3 + 0 0 61 1,-0.3 73,-0.1 72,-0.1 0, 0.0 0.667 360.0 64.5 -67.0 -14.9 33.8 57.7 150.8 3 6 A S T 3 S+ 0 0 100 71,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.219 70.5 129.1 -93.7 12.1 35.7 61.0 150.4 4 7 A V < - 0 0 65 -3,-1.7 2,-0.7 71,-0.1 71,-0.4 -0.566 53.8-143.4 -66.7 126.3 36.6 60.2 146.8 5 8 A R - 0 0 121 -2,-0.3 2,-0.3 69,-0.1 69,-0.2 -0.846 14.2-155.7 -98.6 110.1 35.5 63.2 144.8 6 9 A H B -A 73 0A 18 67,-2.7 67,-3.0 -2,-0.7 2,-0.1 -0.663 14.4-122.6 -89.7 136.6 34.1 62.2 141.4 7 10 A G - 0 0 33 -2,-0.3 2,-0.2 65,-0.2 65,-0.1 -0.454 26.7-120.2 -73.1 146.9 34.2 64.6 138.4 8 11 A L - 0 0 19 63,-0.3 -1,-0.1 -2,-0.1 2,-0.1 -0.562 22.5-115.2 -82.5 150.7 30.9 65.5 136.7 9 12 A T > - 0 0 1 -2,-0.2 4,-2.6 295,-0.2 5,-0.2 -0.327 35.7-102.9 -70.6 167.4 30.1 64.8 133.1 10 13 A S H > S+ 0 0 21 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.942 125.1 49.7 -57.9 -46.5 29.6 67.8 130.8 11 14 A A H > S+ 0 0 3 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.919 111.4 48.2 -58.4 -46.4 25.9 67.2 130.9 12 15 A Q H > S+ 0 0 2 292,-0.6 4,-2.7 1,-0.2 -1,-0.2 0.890 108.7 54.1 -62.9 -39.3 25.9 66.9 134.7 13 16 A H H X S+ 0 0 67 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.919 109.6 47.7 -61.4 -42.0 27.9 70.1 135.0 14 17 A E H X S+ 0 0 31 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.870 111.4 49.9 -68.5 -38.2 25.4 72.0 132.9 15 18 A V H X S+ 0 0 9 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.932 110.5 51.2 -63.1 -44.3 22.5 70.6 134.9 16 19 A W H X S+ 0 0 26 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.918 110.3 48.4 -59.9 -44.9 24.3 71.6 138.1 17 20 A L H X S+ 0 0 64 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.937 113.8 46.8 -59.3 -47.9 24.8 75.2 136.9 18 21 A A H >X S+ 0 0 29 -4,-2.3 3,-0.7 1,-0.2 4,-0.5 0.883 109.7 53.7 -62.8 -39.9 21.2 75.5 135.8 19 22 A Q H >< S+ 0 0 13 -4,-2.7 3,-1.5 1,-0.2 6,-0.3 0.874 99.5 62.5 -64.1 -37.8 19.9 74.1 139.1 20 23 A Q H 3< S+ 0 0 81 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.802 94.6 61.8 -57.8 -30.6 21.9 76.7 141.1 21 24 A L H << S+ 0 0 156 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.741 122.5 21.1 -69.4 -23.0 19.9 79.5 139.4 22 25 A D S X< S+ 0 0 59 -3,-1.5 3,-2.7 -4,-0.5 -1,-0.3 -0.497 80.2 179.5-142.3 66.3 16.8 78.0 141.0 23 26 A P T 3 S+ 0 0 86 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.671 80.2 34.3 -49.5 -33.8 18.2 76.0 144.0 24 27 A R T 3 S+ 0 0 226 -4,-0.1 2,-0.1 103,-0.1 -4,-0.1 0.208 94.0 112.5-111.5 14.3 14.9 74.7 145.3 25 28 A G < - 0 0 16 -3,-2.7 101,-0.3 -6,-0.3 3,-0.1 -0.330 59.1-145.4 -79.3 167.6 13.0 74.4 142.1 26 29 A A > + 0 0 16 99,-0.2 3,-1.9 1,-0.1 98,-0.1 0.039 61.5 119.2-120.4 22.9 11.9 71.1 140.6 27 30 A H T 3 S+ 0 0 51 1,-0.3 -1,-0.1 -5,-0.2 96,-0.0 0.685 74.1 55.0 -68.9 -16.3 12.3 71.9 136.9 28 31 A Y T 3 S+ 0 0 39 -3,-0.1 126,-3.0 356,-0.1 2,-0.5 0.206 77.5 115.9-102.2 16.1 14.9 69.2 136.5 29 32 A R E < +C 153 0B 4 -3,-1.9 2,-0.3 93,-0.2 124,-0.2 -0.751 42.4 171.5 -78.9 124.8 12.6 66.4 137.8 30 33 A T E +C 152 0B 1 122,-2.3 122,-2.7 -2,-0.5 2,-0.3 -0.801 5.0 175.3-128.6 172.5 12.0 64.0 135.0 31 34 A G E -CD 151 382B 0 351,-2.5 350,-2.2 -2,-0.3 351,-2.1 -0.998 17.9-175.9-169.5 165.8 10.3 60.6 134.7 32 35 A S E -CD 150 380B 0 118,-1.9 118,-2.5 -2,-0.3 2,-0.3 -0.902 15.6-151.9-154.3 178.8 9.0 57.6 132.9 33 36 A C E -CD 149 379B 0 346,-2.3 346,-2.5 -2,-0.3 2,-0.5 -0.976 15.0-124.1-152.1 165.2 7.1 54.5 133.7 34 37 A L E -CD 148 378B 0 114,-2.1 114,-2.3 -2,-0.3 2,-0.7 -0.973 17.6-145.6-109.4 129.6 6.5 50.9 132.6 35 38 A E E -CD 147 377B 84 342,-2.7 342,-2.3 -2,-0.5 2,-0.5 -0.871 23.8-162.2 -90.1 117.1 3.0 49.7 131.9 36 39 A I E -CD 146 376B 2 110,-2.5 110,-2.9 -2,-0.7 340,-0.2 -0.897 15.9-158.8-114.8 127.8 3.0 46.1 133.1 37 40 A D + 0 0 103 338,-1.8 108,-0.1 -2,-0.5 339,-0.1 0.373 69.0 46.2 -91.4 4.0 0.3 43.7 131.9 38 41 A G S S- 0 0 7 337,-0.2 106,-0.1 108,-0.0 108,-0.1 -0.954 91.4 -78.5-145.8 162.4 0.5 41.1 134.7 39 42 A P - 0 0 94 0, 0.0 2,-0.3 0, 0.0 106,-0.1 -0.322 42.1-167.2 -67.7 136.4 0.7 40.8 138.5 40 43 A L - 0 0 20 -4,-0.1 2,-0.7 -2,-0.1 104,-0.0 -0.873 25.2-116.1-119.3 156.0 4.0 41.4 140.3 41 44 A D > - 0 0 64 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 -0.825 20.5-159.3 -94.4 111.9 5.1 40.7 143.8 42 45 A H H > S+ 0 0 54 -2,-0.7 4,-2.4 1,-0.2 5,-0.2 0.864 88.3 53.1 -60.8 -40.3 5.9 43.9 145.6 43 46 A A H > S+ 0 0 69 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.946 114.5 41.3 -61.6 -47.5 8.1 42.4 148.3 44 47 A V H > S+ 0 0 36 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.904 114.9 51.2 -66.5 -42.1 10.3 40.7 145.8 45 48 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.856 107.9 54.3 -64.1 -33.4 10.3 43.7 143.4 46 49 A S H X S+ 0 0 14 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.899 109.5 46.2 -65.7 -41.9 11.3 45.8 146.4 47 50 A R H X S+ 0 0 93 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.892 110.4 54.2 -65.9 -38.8 14.3 43.6 147.1 48 51 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.883 107.7 50.9 -60.5 -39.4 15.1 43.7 143.4 49 52 A L H X S+ 0 0 0 -4,-2.1 4,-3.1 2,-0.2 5,-0.3 0.926 107.6 51.5 -64.8 -45.4 15.1 47.5 143.6 50 53 A R H X S+ 0 0 84 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.930 114.3 43.9 -57.3 -46.0 17.5 47.5 146.6 51 54 A L H X S+ 0 0 49 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.925 114.5 49.9 -64.2 -45.4 19.9 45.2 144.7 52 55 A T H < S+ 0 0 0 -4,-2.6 3,-0.5 1,-0.2 -2,-0.2 0.953 112.9 45.1 -59.4 -52.9 19.6 47.2 141.5 53 56 A V H >< S+ 0 0 3 -4,-3.1 3,-2.1 1,-0.2 -1,-0.2 0.906 107.8 58.1 -58.8 -43.7 20.2 50.5 143.1 54 57 A A H 3< S+ 0 0 44 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.852 109.9 45.3 -56.1 -33.9 23.1 49.2 145.1 55 58 A G T 3< S+ 0 0 36 -4,-1.5 2,-0.6 -3,-0.5 -1,-0.3 0.342 98.9 80.1 -91.8 6.7 24.8 48.2 141.8 56 59 A T X - 0 0 3 -3,-2.1 3,-1.2 -4,-0.2 4,-0.4 -0.848 60.8-167.8-119.1 96.2 24.0 51.5 140.1 57 60 A E G > S+ 0 0 49 -2,-0.6 3,-1.9 1,-0.3 19,-0.3 0.845 84.3 55.9 -55.5 -42.3 26.5 54.2 141.1 58 61 A T G > S+ 0 0 3 244,-0.3 3,-1.0 1,-0.3 75,-0.3 0.844 105.7 52.7 -62.1 -31.7 24.6 57.2 139.7 59 62 A L G < S+ 0 0 1 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.491 108.8 51.6 -81.1 -2.9 21.5 56.2 141.7 60 63 A C G < S+ 0 0 0 -3,-1.9 16,-3.6 -4,-0.4 2,-0.3 0.060 95.3 104.4-114.7 20.6 23.7 56.2 144.9 61 64 A S E < -B 75 0A 0 -3,-1.0 71,-1.1 14,-0.2 72,-0.5 -0.706 43.7-174.2-109.9 153.0 25.3 59.6 144.3 62 65 A R E -B 74 0A 48 12,-2.2 12,-3.0 -2,-0.3 2,-0.4 -0.878 22.7-126.1-130.2 170.2 24.9 63.1 145.7 63 66 A F E +B 73 0A 5 65,-3.1 2,-0.2 -2,-0.3 10,-0.2 -0.973 29.2 168.8-126.2 131.7 26.5 66.3 144.6 64 67 A L E -B 72 0A 39 8,-2.3 8,-2.5 -2,-0.4 2,-0.4 -0.731 30.4-113.5-129.1 176.0 28.5 68.7 146.8 65 68 A T E -B 71 0A 80 6,-0.3 -2,-0.0 -2,-0.2 2,-0.0 -0.943 25.5-136.4-117.1 139.1 30.7 71.7 146.3 66 69 A D > - 0 0 38 4,-3.2 3,-2.0 -2,-0.4 6,-0.0 -0.125 42.2 -80.5 -82.3-174.1 34.5 71.8 147.0 67 70 A E T 3 S+ 0 0 144 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.703 131.1 49.5 -63.0 -21.0 36.4 74.6 148.7 68 71 A E T 3 S- 0 0 132 2,-0.1 -1,-0.3 3,-0.0 -2,-0.0 0.289 122.3-101.9-101.7 8.4 36.5 76.6 145.5 69 72 A G S < S+ 0 0 39 -3,-2.0 -2,-0.1 1,-0.3 0, 0.0 0.587 77.6 137.7 84.0 11.2 32.8 76.4 144.8 70 73 A R - 0 0 156 1,-0.1 -4,-3.2 -5,-0.0 -1,-0.3 -0.736 52.5-118.9 -91.6 137.6 33.2 73.7 142.1 71 74 A P E + B 0 65A 19 0, 0.0 -63,-0.3 0, 0.0 2,-0.3 -0.384 32.7 175.7 -75.1 149.8 30.7 70.7 142.1 72 75 A Y E - B 0 64A 37 -8,-2.5 -8,-2.3 -65,-0.1 2,-0.4 -0.963 27.5-116.2-143.5 164.9 31.7 67.1 142.6 73 76 A R E -AB 6 63A 1 -67,-3.0 -67,-2.7 -2,-0.3 2,-0.4 -0.850 22.6-160.2-105.2 137.2 29.9 63.8 142.9 74 77 A A E - B 0 62A 7 -12,-3.0 -12,-2.2 -2,-0.4 2,-0.5 -0.967 13.2-135.8-120.3 130.6 30.0 61.6 146.0 75 78 A Y E - B 0 61A 78 -2,-0.4 -14,-0.2 -71,-0.4 -71,-0.1 -0.713 21.7-178.3 -87.0 126.0 29.1 57.9 146.1 76 79 A C - 0 0 2 -16,-3.6 19,-0.5 -2,-0.5 -2,-0.0 -0.877 17.3-144.5-128.1 98.4 26.9 56.9 149.0 77 80 A P - 0 0 55 0, 0.0 18,-1.3 0, 0.0 -23,-0.1 -0.145 27.3-103.9 -56.2 154.8 26.1 53.1 149.3 78 81 A P B -h 95 0C 26 0, 0.0 3,-0.1 0, 0.0 8,-0.1 -0.283 49.5 -79.8 -69.7 167.6 22.6 52.1 150.6 79 82 A A - 0 0 28 16,-0.6 3,-0.1 6,-0.1 7,-0.0 -0.270 60.2 -86.0 -63.9 154.3 22.2 50.8 154.1 80 83 A P > - 0 0 75 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.250 63.5 -75.8 -57.7 152.8 23.1 47.2 154.7 81 84 A E T 3 S+ 0 0 111 1,-0.3 3,-0.1 -3,-0.1 0, 0.0 -0.265 120.9 12.2 -52.6 130.0 20.3 44.7 154.0 82 85 A G T 3 S+ 0 0 80 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.306 95.7 134.4 86.7 -9.2 17.8 44.8 156.8 83 86 A S < - 0 0 51 -3,-2.4 -1,-0.3 1,-0.1 -4,-0.1 -0.551 41.8-167.3 -80.8 136.5 19.2 48.0 158.4 84 87 A A + 0 0 101 -2,-0.3 -1,-0.1 -3,-0.1 2,-0.1 0.319 54.5 118.1 -97.1 5.0 16.9 50.8 159.5 85 88 A A - 0 0 48 -5,-0.1 -6,-0.1 1,-0.1 3,-0.1 -0.425 48.4-164.3 -72.6 147.4 19.9 53.1 159.9 86 89 A V S S+ 0 0 114 1,-0.2 8,-2.3 -2,-0.1 2,-0.3 0.448 74.0 38.9-113.3 -4.8 20.0 56.2 157.7 87 90 A E B S-I 93 0D 117 6,-0.3 -1,-0.2 8,-0.0 5,-0.0 -0.990 84.8-114.1-140.4 150.1 23.7 57.1 158.1 88 91 A D > - 0 0 32 4,-3.2 3,-2.6 -2,-0.3 -2,-0.1 -0.194 43.9 -89.5 -78.4 171.7 26.8 54.9 158.3 89 92 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.633 129.3 49.9 -60.7 -10.6 28.9 54.6 161.4 90 93 A D T 3 S- 0 0 143 2,-0.1 -2,-0.0 3,-0.0 0, 0.0 0.337 124.1 -99.2-107.1 3.0 31.0 57.5 160.2 91 94 A G S < S+ 0 0 39 -3,-2.6 3,-0.0 1,-0.3 0, 0.0 0.493 73.7 143.3 94.6 4.4 28.1 59.8 159.5 92 95 A V - 0 0 25 1,-0.1 -4,-3.2 -5,-0.0 -1,-0.3 -0.646 55.4-115.5 -76.8 128.6 27.9 59.3 155.7 93 96 A P B -I 87 0D 11 0, 0.0 2,-0.4 0, 0.0 -6,-0.3 -0.381 25.8-129.2 -64.2 141.0 24.3 59.3 154.6 94 97 A Y - 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