==== 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 2WOL . 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, . 553 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 354 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 11.9 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 . 1 0.2 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 . 35 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 20.4 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 0 1 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 . 3 5 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 . 4 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 8 A P > 0 0 91 0, 0.0 3,-1.1 0, 0.0 4,-0.5 0.000 360.0 360.0 360.0 163.9 28.0 -21.8 -0.0 2 9 A A G > + 0 0 0 256,-0.5 3,-1.3 1,-0.2 257,-0.1 0.867 360.0 61.1 -60.0 -44.7 29.3 -18.7 1.7 3 10 A P G 3 S+ 0 0 44 0, 0.0 -1,-0.2 0, 0.0 282,-0.1 0.638 104.8 52.4 -62.8 -10.0 32.5 -20.1 3.3 4 11 A T G < S+ 0 0 100 -3,-1.1 2,-0.4 1,-0.2 -2,-0.2 0.594 109.6 44.6-101.7 -15.1 33.8 -21.0 -0.2 5 12 A T S < S- 0 0 79 -3,-1.3 -1,-0.2 -4,-0.5 2,-0.1 -0.996 82.9-118.9-135.8 130.3 33.5 -17.7 -2.0 6 13 A A - 0 0 78 -2,-0.4 278,-0.1 1,-0.1 279,-0.1 -0.385 32.2-150.2 -68.3 140.3 34.4 -14.2 -0.7 7 14 A G - 0 0 27 277,-0.6 281,-0.2 -2,-0.1 3,-0.1 -0.019 40.3 -63.8 -97.0-159.4 31.6 -11.6 -0.4 8 15 A A S S- 0 0 65 1,-0.2 280,-0.2 279,-0.1 2,-0.1 0.690 88.0 -96.6 -66.2 -23.5 31.2 -7.9 -0.6 9 16 A G > - 0 0 21 278,-2.4 3,-2.1 275,-0.1 4,-0.3 -0.253 50.4 -45.5 122.0 153.5 33.4 -7.3 2.4 10 17 A W T 3 S- 0 0 81 1,-0.3 280,-0.2 2,-0.1 277,-0.1 -0.249 125.2 -0.4 -48.7 129.0 33.2 -6.6 6.2 11 18 A D T > S+ 0 0 55 278,-2.4 3,-2.1 275,-0.3 -1,-0.3 0.560 86.1 137.5 64.3 13.4 30.6 -4.0 7.0 12 19 A A T < S+ 0 0 29 -3,-2.1 -2,-0.1 277,-0.3 -1,-0.1 0.767 71.6 52.0 -60.8 -26.6 29.6 -3.5 3.3 13 20 A G T 3 S+ 0 0 0 -4,-0.3 524,-3.1 276,-0.1 2,-0.7 0.303 87.5 95.4 -91.9 6.4 25.9 -3.5 4.3 14 21 A V S < S- 0 0 59 -3,-2.1 3,-0.1 1,-0.2 524,-0.1 -0.887 109.8 -11.1-102.3 107.9 26.4 -0.8 6.9 15 22 A G S S+ 0 0 55 -2,-0.7 2,-0.3 522,-0.4 -1,-0.2 0.464 133.2 63.0 82.9 2.6 25.6 2.6 5.4 16 23 A A S S- 0 0 45 -5,-0.1 2,-0.4 51,-0.1 521,-0.3 -0.966 83.7-103.6-154.2 164.3 25.6 1.1 1.9 17 24 A L - 0 0 74 -2,-0.3 2,-0.4 519,-0.1 519,-0.2 -0.792 28.2-146.4 -99.5 132.7 23.7 -1.5 -0.3 18 25 A V B S-A 535 0A 13 517,-2.7 517,-1.8 -2,-0.4 516,-0.7 -0.830 71.7 -5.8 -99.9 133.5 25.2 -4.9 -1.0 19 26 A N S S- 0 0 64 -2,-0.4 515,-1.6 514,-0.2 -1,-0.2 0.925 80.4-149.1 58.0 58.2 24.7 -6.8 -4.3 20 27 A P + 0 0 93 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.289 30.3 150.4 -63.6 140.4 22.2 -4.4 -6.0 21 28 A S - 0 0 40 1,-0.0 531,-0.0 2,-0.0 512,-0.0 -0.972 44.4-157.0-164.8 153.5 19.6 -5.9 -8.4 22 29 A R + 0 0 228 -2,-0.3 2,-0.4 2,-0.1 -1,-0.0 0.192 52.1 135.4-114.7 10.3 16.1 -5.5 -9.7 23 30 A R - 0 0 65 1,-0.0 528,-0.5 530,-0.0 2,-0.2 -0.463 42.5-152.2 -67.8 119.1 15.8 -9.2 -10.7 24 31 A R + 0 0 142 -2,-0.4 2,-0.2 526,-0.1 214,-0.1 -0.610 45.5 59.7 -88.3 151.1 12.4 -10.5 -9.6 25 32 A G + 0 0 5 213,-2.9 526,-0.5 -2,-0.2 216,-0.1 -0.463 51.7 76.9 124.5 168.4 11.7 -14.2 -8.7 26 33 A G S S- 0 0 29 213,-0.2 214,-2.0 -2,-0.2 215,-1.5 -0.053 73.0 -74.6 87.7 173.5 12.7 -17.0 -6.4 27 34 A T E -b 241 0B 52 213,-0.2 2,-0.7 212,-0.2 215,-0.2 -0.957 33.9-141.7-113.6 122.6 11.9 -17.8 -2.8 28 35 A L E -b 242 0B 1 213,-2.7 215,-2.8 -2,-0.5 2,-0.8 -0.764 17.3-150.5 -84.2 116.8 13.5 -15.9 0.0 29 36 A R E +b 243 0B 98 -2,-0.7 234,-2.5 213,-0.2 235,-1.4 -0.808 20.3 179.6 -96.8 107.3 14.3 -18.3 2.8 30 37 A L E -bc 244 264B 0 213,-2.9 215,-2.5 -2,-0.8 2,-0.3 -0.682 9.0-159.8-104.7 158.8 14.2 -16.7 6.2 31 38 A V E +bc 245 265B 0 233,-1.5 235,-1.8 -2,-0.2 236,-1.1 -0.986 10.2 176.1-140.4 149.6 14.9 -18.1 9.6 32 39 A S E -b 246 0B 0 213,-2.1 216,-1.2 -2,-0.3 215,-0.9 -0.984 30.8-142.7-147.2 150.1 14.0 -17.2 13.2 33 40 A S S S+ 0 0 22 -2,-0.3 2,-0.3 214,-0.2 213,-0.1 0.603 90.8 46.6 -84.5 -14.1 14.5 -18.9 16.6 34 41 A A S S- 0 0 24 213,-0.1 214,-0.1 215,-0.0 2,-0.1 -0.927 83.0-116.7-130.5 150.4 11.1 -17.5 17.7 35 42 A D - 0 0 25 -2,-0.3 -2,-0.1 1,-0.1 184,-0.0 -0.382 48.3 -86.3 -73.2 159.7 7.6 -17.4 16.3 36 43 A V - 0 0 13 1,-0.1 -1,-0.1 -2,-0.1 3,-0.1 -0.342 28.1-135.1 -57.5 148.5 6.0 -14.0 15.6 37 44 A D S S- 0 0 57 1,-0.3 2,-0.3 -3,-0.1 -1,-0.1 0.838 83.1 -13.1 -74.3 -33.2 4.2 -12.5 18.7 38 45 A S - 0 0 20 8,-0.1 -1,-0.3 1,-0.1 8,-0.1 -0.970 40.5-150.1-162.9 149.9 1.2 -11.7 16.4 39 46 A L S S+ 0 0 12 -2,-0.3 171,-0.1 -3,-0.1 5,-0.1 0.314 77.8 100.3-100.2 1.3 0.1 -11.4 12.8 40 47 A D S > S- 0 0 1 1,-0.1 3,-1.8 156,-0.1 4,-0.3 -0.804 76.0-141.3 -78.7 120.4 -2.3 -8.7 13.8 41 48 A P T 3 S+ 0 0 2 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.753 99.1 51.4 -59.8 -21.9 -0.4 -5.5 12.7 42 49 A A T 3 S+ 0 0 6 1,-0.2 87,-0.3 142,-0.1 142,-0.1 0.593 105.5 54.9 -86.5 -12.4 -1.6 -3.7 15.8 43 50 A R S < S+ 0 0 61 -3,-1.8 2,-0.4 85,-0.2 -1,-0.2 0.226 82.1 101.7-113.5 12.7 -0.6 -6.4 18.3 44 51 A T + 0 0 1 -3,-0.4 140,-0.1 -4,-0.3 84,-0.1 -0.830 30.9 169.3-102.7 137.7 3.1 -6.8 17.6 45 52 A Y + 0 0 98 -2,-0.4 2,-0.5 84,-0.2 -1,-0.1 0.030 46.3 112.6-128.6 21.4 5.9 -5.4 19.7 46 53 A Y >> - 0 0 96 1,-0.1 4,-2.3 -8,-0.1 3,-0.7 -0.875 61.6-144.9 -95.4 127.6 8.8 -7.3 18.1 47 54 A V H 3> S+ 0 0 43 -2,-0.5 4,-2.1 1,-0.2 -1,-0.1 0.899 102.0 52.0 -55.3 -42.4 11.2 -5.2 16.1 48 55 A W H 3> S+ 0 0 16 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.738 108.0 50.7 -71.1 -23.6 11.7 -8.0 13.6 49 56 A V H <> S+ 0 0 0 -3,-0.7 4,-2.4 2,-0.2 -1,-0.2 0.846 107.4 53.1 -79.9 -35.2 8.0 -8.4 13.1 50 57 A W H X S+ 0 0 16 -4,-2.3 4,-0.6 2,-0.2 -2,-0.2 0.916 110.8 49.2 -57.5 -41.3 7.7 -4.6 12.5 51 58 A L H >< S+ 0 0 2 -4,-2.1 3,-1.1 1,-0.2 496,-0.3 0.915 110.5 48.5 -62.8 -45.4 10.4 -5.3 9.9 52 59 A L H >X S+ 0 0 2 -4,-1.8 3,-1.9 1,-0.2 4,-0.8 0.822 100.1 67.6 -63.5 -33.5 8.4 -8.2 8.4 53 60 A Q H 3X S+ 0 0 6 -4,-2.4 4,-2.8 1,-0.3 -1,-0.2 0.719 82.7 74.0 -61.8 -20.6 5.3 -5.9 8.3 54 61 A R H << S+ 0 0 14 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.747 101.1 44.2 -64.3 -21.6 7.0 -3.8 5.6 55 62 A L H <4 S+ 0 0 4 -3,-1.9 153,-2.2 -4,-0.2 -1,-0.2 0.743 120.7 39.0 -86.2 -28.4 6.2 -6.8 3.3 56 63 A L H < S+ 0 0 3 -4,-0.8 150,-2.4 1,-0.2 149,-0.8 0.790 117.0 27.1 -97.4 -35.9 2.7 -7.3 4.5 57 64 A N < - 0 0 9 -4,-2.8 -1,-0.2 148,-0.3 2,-0.2 -0.994 59.6-144.2-141.5 134.2 1.1 -3.9 5.1 58 65 A R - 0 0 5 -2,-0.4 2,-0.3 -3,-0.1 148,-0.1 -0.491 18.9-162.1 -85.8 163.2 1.5 -0.4 3.8 59 66 A T - 0 0 8 127,-0.2 19,-2.8 -2,-0.2 20,-0.3 -0.842 36.9 -99.0-137.7 170.1 1.1 2.7 6.1 60 67 A L S S+ 0 0 1 120,-0.6 17,-2.8 125,-0.3 19,-2.0 0.943 112.9 16.7 -57.7 -47.5 0.5 6.5 5.5 61 68 A M E S-F 76 0C 0 119,-1.3 2,-0.3 15,-0.2 -1,-0.1 -0.878 75.4-175.4-121.6 153.6 4.3 7.0 6.0 62 69 A A E -F 75 0C 2 13,-2.8 13,-3.3 -2,-0.3 120,-0.1 -0.994 36.7 -97.2-147.0 151.9 7.1 4.5 5.9 63 70 A Y - 0 0 7 -2,-0.3 8,-0.1 118,-0.3 9,-0.1 -0.543 54.8-114.8 -66.2 129.5 10.9 4.5 6.4 64 71 A P - 0 0 22 0, 0.0 2,-1.6 0, 0.0 170,-0.1 -0.187 23.0-101.9 -69.2 162.1 12.4 4.8 3.0 65 72 A T S S+ 0 0 55 168,-0.3 6,-0.0 -3,-0.1 5,-0.0 -0.655 80.0 122.6 -83.0 85.5 14.5 2.1 1.3 66 73 A D - 0 0 56 -2,-1.6 5,-0.1 2,-0.1 -50,-0.1 -0.955 56.0-155.9-156.2 121.5 17.8 3.8 2.1 67 74 A P S S+ 0 0 29 0, 0.0 -52,-0.3 0, 0.0 -51,-0.1 0.650 77.8 79.9 -72.3 -16.4 20.9 2.7 4.0 68 75 A G S > S- 0 0 17 -54,-0.1 3,-2.4 -53,-0.1 4,-0.2 -0.153 105.7 -79.7 -86.3-178.6 21.8 6.4 4.7 69 76 A P G > S+ 0 0 114 0, 0.0 3,-1.9 0, 0.0 4,-0.2 0.732 122.2 70.6 -53.6 -28.6 20.6 8.9 7.3 70 77 A A G > S+ 0 0 48 1,-0.3 3,-1.9 2,-0.2 -5,-0.0 0.740 81.0 76.5 -62.1 -22.2 17.5 9.6 5.2 71 78 A G G < S+ 0 0 0 -3,-2.4 -1,-0.3 1,-0.3 469,-0.2 0.693 88.0 59.5 -58.5 -19.3 16.3 6.1 6.2 72 79 A L G < S+ 0 0 24 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.523 90.6 80.6 -86.8 -7.9 15.5 7.7 9.6 73 80 A V S < S- 0 0 96 -3,-1.9 -11,-0.1 -4,-0.2 -1,-0.1 -0.890 86.5-120.7-108.2 113.8 13.0 10.2 8.1 74 81 A P - 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