==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PEPTIDE BINDING PROTEIN 27-JUL-09 2WOP . COMPND 2 MOLECULE: CLAVULANIC ACID BIOSYNTHESIS OLIGOPEPTIDE . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CLAVULIGERUS; . AUTHOR A.K.MACKENZIE,K.VALEGARD,A.IQBAL,M.E.C.CAINES,N.J.KERSHAW, . 555 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21308.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 358 64.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 36 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 1 0 2 0 4 2 1 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 0 0 1 1 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 . 5 4 2 0 2 3 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 . 3 0 1 1 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 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 7 A R 0 0 228 0, 0.0 5,-0.1 0, 0.0 531,-0.1 0.000 360.0 360.0 360.0 125.1 1.5 -21.6 -3.6 2 8 A P > - 0 0 61 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.174 360.0-108.1 -58.9 151.9 1.2 -21.3 0.2 3 9 A A G > S+ 0 0 0 256,-0.4 3,-1.6 1,-0.3 257,-0.1 0.828 113.4 62.8 -50.2 -44.3 2.6 -18.2 1.9 4 10 A P G 3 S+ 0 0 46 0, 0.0 -1,-0.3 0, 0.0 282,-0.1 0.673 104.6 51.3 -60.9 -10.9 5.6 -19.8 3.5 5 11 A T G < S+ 0 0 89 -3,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.481 110.6 39.6-106.1 -7.5 7.0 -20.6 -0.0 6 12 A T S < S- 0 0 49 -3,-1.6 -1,-0.2 -4,-0.3 2,-0.0 -0.988 81.8-113.7-147.7 134.3 6.8 -17.2 -1.8 7 13 A A - 0 0 78 -2,-0.3 2,-0.1 1,-0.1 278,-0.1 -0.313 31.6-154.9 -70.1 148.3 7.5 -13.7 -0.6 8 14 A G - 0 0 27 277,-0.5 281,-0.2 -5,-0.0 3,-0.1 -0.214 43.9 -61.5-105.8-158.9 4.7 -11.2 -0.4 9 15 A A S S- 0 0 65 1,-0.2 280,-0.2 -2,-0.1 2,-0.1 0.696 87.6 -98.6 -64.4 -23.9 4.4 -7.4 -0.5 10 16 A G > - 0 0 22 278,-2.5 3,-2.1 275,-0.1 4,-0.2 -0.245 51.0 -44.0 119.3 154.4 6.6 -6.9 2.6 11 17 A W T 3 S+ 0 0 78 1,-0.3 280,-0.2 2,-0.1 277,-0.1 -0.258 125.9 0.4 -49.1 126.4 6.3 -6.2 6.4 12 18 A D T > S+ 0 0 54 278,-2.5 3,-2.1 275,-0.3 -1,-0.3 0.557 85.4 137.3 69.1 12.3 3.7 -3.6 7.1 13 19 A A T < S+ 0 0 29 -3,-2.1 -2,-0.1 277,-0.3 -1,-0.1 0.744 72.6 51.0 -60.4 -25.4 2.8 -3.1 3.4 14 20 A G T 3 S+ 0 0 0 -4,-0.2 524,-3.1 276,-0.1 2,-0.8 0.271 87.6 96.6 -94.9 7.5 -0.9 -3.1 4.4 15 21 A V S < S- 0 0 58 -3,-2.1 3,-0.1 1,-0.2 524,-0.1 -0.887 110.1 -11.9-102.5 107.0 -0.4 -0.4 7.1 16 22 A G S S+ 0 0 56 -2,-0.8 2,-0.3 522,-0.4 -1,-0.2 0.477 132.7 64.5 83.6 3.9 -1.2 3.0 5.5 17 23 A A S S- 0 0 46 -5,-0.1 2,-0.5 51,-0.1 521,-0.3 -0.964 83.8-104.8-152.4 163.4 -1.3 1.4 2.0 18 24 A L - 0 0 66 -2,-0.3 2,-0.4 519,-0.1 519,-0.2 -0.812 29.6-145.6 -98.8 128.0 -3.2 -1.0 -0.1 19 25 A V B S-A 536 0A 12 517,-2.9 517,-1.9 -2,-0.5 516,-0.7 -0.776 72.2 -5.5 -94.2 134.7 -1.6 -4.5 -0.8 20 26 A N S S- 0 0 64 -2,-0.4 515,-1.7 514,-0.2 -1,-0.2 0.922 81.5-148.4 56.8 59.4 -2.2 -6.3 -4.2 21 27 A P + 0 0 93 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.288 29.7 152.2 -64.4 142.7 -4.7 -3.9 -5.8 22 28 A S - 0 0 40 1,-0.1 531,-0.0 531,-0.0 512,-0.0 -0.980 44.7-158.0-165.4 153.0 -7.3 -5.4 -8.2 23 29 A R + 0 0 228 -2,-0.3 2,-0.3 2,-0.1 -1,-0.1 0.216 52.8 134.7-114.5 8.9 -10.7 -5.0 -9.6 24 30 A R - 0 0 66 1,-0.0 528,-0.5 530,-0.0 2,-0.2 -0.446 42.8-152.4 -67.0 118.4 -11.0 -8.6 -10.6 25 31 A R + 0 0 144 -2,-0.3 2,-0.2 526,-0.1 214,-0.1 -0.605 44.8 57.6 -86.3 153.1 -14.4 -10.0 -9.5 26 32 A G + 0 0 5 213,-3.0 526,-0.5 -2,-0.2 216,-0.1 -0.454 52.0 78.5 122.8 170.0 -15.1 -13.6 -8.7 27 33 A G S S- 0 0 30 213,-0.2 214,-2.0 -2,-0.2 215,-1.5 -0.078 72.7 -75.3 88.6 176.0 -14.2 -16.5 -6.4 28 34 A T E -b 242 0B 52 213,-0.2 2,-0.6 212,-0.2 215,-0.2 -0.967 33.5-141.9-117.0 122.6 -15.0 -17.4 -2.7 29 35 A L E -b 243 0B 1 213,-2.6 215,-2.8 -2,-0.5 2,-0.8 -0.778 16.6-150.3 -84.1 119.6 -13.3 -15.4 0.1 30 36 A R E +b 244 0B 92 -2,-0.6 234,-2.4 213,-0.2 235,-1.4 -0.825 20.3 179.7 -97.9 106.2 -12.5 -17.9 2.8 31 37 A L E -bc 245 265B 0 213,-2.9 215,-2.6 -2,-0.8 2,-0.3 -0.722 8.6-160.6-104.2 158.4 -12.6 -16.2 6.2 32 38 A V E +bc 246 266B 0 233,-1.5 235,-1.7 -2,-0.3 236,-1.1 -0.980 9.8 176.7-138.4 149.3 -12.0 -17.8 9.7 33 39 A S E -b 247 0B 0 213,-2.1 215,-1.2 -2,-0.3 216,-1.1 -0.987 30.6-143.3-146.2 150.0 -12.8 -16.8 13.3 34 40 A S S S+ 0 0 21 -2,-0.3 2,-0.3 214,-0.2 213,-0.1 0.666 90.4 48.1 -81.8 -17.6 -12.3 -18.5 16.6 35 41 A A S S- 0 0 22 213,-0.1 214,-0.1 212,-0.1 2,-0.1 -0.898 83.3-116.7-125.5 149.4 -15.7 -17.1 17.8 36 42 A D - 0 0 26 -2,-0.3 -2,-0.1 1,-0.1 184,-0.0 -0.379 49.1 -85.7 -72.3 160.0 -19.3 -16.9 16.4 37 43 A V - 0 0 15 1,-0.1 3,-0.1 -2,-0.1 -1,-0.1 -0.316 28.8-132.8 -58.0 151.3 -20.8 -13.5 15.6 38 44 A D S S- 0 0 57 1,-0.3 2,-0.3 -3,-0.1 -1,-0.1 0.863 83.3 -17.4 -74.8 -35.6 -22.5 -11.9 18.6 39 45 A S - 0 0 20 8,-0.1 -1,-0.3 1,-0.0 8,-0.1 -0.966 40.5-148.7-162.3 150.9 -25.6 -11.1 16.5 40 46 A L S S+ 0 0 11 -2,-0.3 171,-0.1 -3,-0.1 5,-0.1 0.275 78.5 100.3-100.2 3.2 -26.7 -10.9 12.8 41 47 A D S > S- 0 0 1 1,-0.1 3,-1.9 156,-0.1 4,-0.4 -0.819 76.1-141.3 -81.0 121.5 -29.1 -8.2 13.8 42 48 A P T 3 S+ 0 0 1 0, 0.0 3,-0.4 0, 0.0 144,-0.1 0.757 99.1 52.1 -61.3 -21.7 -27.3 -5.0 12.8 43 49 A A T 3 S+ 0 0 5 1,-0.2 87,-0.3 142,-0.1 142,-0.2 0.585 106.2 53.8 -83.7 -12.6 -28.6 -3.2 15.9 44 50 A R S < S+ 0 0 64 -3,-1.9 2,-0.4 85,-0.2 -1,-0.2 0.267 84.4 99.3-114.1 10.0 -27.4 -5.9 18.4 45 51 A T + 0 0 0 -3,-0.4 140,-0.1 -4,-0.4 84,-0.1 -0.800 27.5 162.2-103.4 139.6 -23.7 -6.2 17.5 46 52 A Y + 0 0 72 -2,-0.4 -1,-0.1 84,-0.2 2,-0.1 0.500 41.6 115.2-122.1 -15.5 -20.8 -4.7 19.4 47 53 A Y >> - 0 0 103 1,-0.2 4,-2.2 2,-0.1 3,-0.6 -0.369 62.9-140.4 -62.2 127.8 -17.9 -6.9 18.1 48 54 A V H 3> S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.901 103.5 51.3 -54.8 -41.8 -15.5 -4.7 16.1 49 55 A W H 3> S+ 0 0 15 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.772 107.2 51.5 -71.6 -25.0 -15.1 -7.6 13.6 50 56 A V H <> S+ 0 0 0 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.839 106.9 54.3 -78.1 -32.7 -18.8 -8.0 13.2 51 57 A W H X S+ 0 0 19 -4,-2.2 4,-0.6 2,-0.2 -2,-0.2 0.907 108.5 50.1 -61.9 -38.1 -19.0 -4.3 12.4 52 58 A L H >< S+ 0 0 1 -4,-1.9 3,-1.1 1,-0.2 4,-0.3 0.918 109.7 49.5 -62.3 -43.8 -16.4 -5.0 9.8 53 59 A L H >X S+ 0 0 3 -4,-1.7 3,-1.9 1,-0.3 4,-0.8 0.851 100.8 65.4 -63.9 -35.7 -18.6 -7.8 8.4 54 60 A Q H 3X S+ 0 0 8 -4,-2.4 4,-2.6 1,-0.3 -1,-0.3 0.727 85.1 72.4 -59.4 -22.3 -21.6 -5.5 8.4 55 61 A R H << S+ 0 0 15 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.752 102.3 43.6 -66.7 -19.9 -19.8 -3.4 5.7 56 62 A L H <4 S+ 0 0 4 -3,-1.9 153,-2.2 -4,-0.3 -1,-0.2 0.739 120.5 39.9 -84.9 -29.8 -20.6 -6.3 3.4 57 63 A L H < S+ 0 0 3 -4,-0.8 150,-2.2 1,-0.2 149,-0.8 0.750 116.7 25.6 -95.8 -33.7 -24.2 -6.8 4.6 58 64 A N < - 0 0 8 -4,-2.6 -1,-0.2 148,-0.3 2,-0.1 -0.995 58.7-143.5-143.9 135.7 -25.7 -3.4 5.1 59 65 A R - 0 0 4 -2,-0.4 2,-0.3 -3,-0.1 148,-0.1 -0.469 19.0-162.4 -87.9 165.4 -25.3 0.1 3.9 60 66 A T - 0 0 9 127,-0.2 19,-2.7 -2,-0.1 20,-0.3 -0.892 37.2 -98.4-139.9 167.8 -25.7 3.2 6.1 61 67 A L S S+ 0 0 1 120,-0.5 17,-2.8 125,-0.3 19,-2.0 0.924 113.7 15.1 -54.0 -45.5 -26.3 6.9 5.5 62 68 A M E S-F 77 0C 0 119,-0.8 2,-0.3 15,-0.3 -1,-0.1 -0.926 75.9-179.1-127.7 148.6 -22.6 7.5 6.0 63 69 A A E -F 76 0C 3 13,-2.8 13,-3.2 -2,-0.3 120,-0.1 -0.988 38.3 -94.0-145.3 153.9 -19.8 4.9 6.0 64 70 A Y - 0 0 15 -2,-0.3 8,-0.1 11,-0.2 9,-0.1 -0.514 53.5-116.2 -65.5 132.9 -16.0 4.9 6.5 65 71 A P - 0 0 23 0, 0.0 2,-1.5 0, 0.0 170,-0.1 -0.235 23.5-100.9 -71.8 164.3 -14.5 5.1 3.0 66 72 A T S S+ 0 0 56 168,-0.3 6,-0.0 169,-0.1 473,-0.0 -0.689 80.0 122.7 -83.0 87.1 -12.3 2.5 1.4 67 73 A D - 0 0 55 -2,-1.5 -50,-0.1 2,-0.1 -51,-0.0 -0.953 54.7-156.3-155.9 122.9 -9.1 4.2 2.2 68 74 A P S S+ 0 0 30 0, 0.0 -52,-0.3 0, 0.0 -51,-0.1 0.581 76.5 78.4 -78.9 -8.7 -6.0 3.1 4.1 69 75 A G S > S- 0 0 17 -54,-0.1 3,-2.5 470,-0.0 4,-0.2 -0.212 106.2 -77.9 -92.1-175.2 -5.0 6.8 4.9 70 76 A P G > S+ 0 0 114 0, 0.0 3,-1.9 0, 0.0 4,-0.2 0.749 123.1 69.8 -54.6 -29.2 -6.2 9.4 7.4 71 77 A A G > S+ 0 0 49 1,-0.3 3,-1.7 2,-0.2 -4,-0.0 0.732 82.3 75.5 -61.9 -22.1 -9.3 10.1 5.2 72 78 A G G < S+ 0 0 0 -3,-2.5 -1,-0.3 1,-0.3 469,-0.2 0.689 87.5 60.7 -60.7 -18.5 -10.4 6.6 6.3 73 79 A L G < S+ 0 0 26 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.534 89.8 81.6 -85.9 -8.5 -11.3 8.2 9.7 74 80 A V S < S- 0 0 92 -3,-1.7 -11,-0.1 -4,-0.2 467,-0.0 -0.875 85.3-121.9-105.3 116.5 -13.9 10.6 8.1 75 81 A P - 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