==== 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/PEPTIDE 26-JUL-09 2WOK . COMPND 2 MOLECULE: CLAVULANIC ACID BIOSYNTHESIS OLIGOPEPTIDE . SOURCE 2 SYNTHETIC: YES; . AUTHOR A.K.MACKENZIE,K.VALEGARD,A.IQBAL,M.E.C.CAINES,N.J.KERSHAW, . 559 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 354 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 12.0 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 . 34 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 19.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 2 1 1 0 3 4 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 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 8 A P > 0 0 89 0, 0.0 3,-1.4 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 169.8 25.6 -21.6 -0.3 2 9 A A G > + 0 0 0 256,-0.5 3,-1.0 1,-0.3 257,-0.1 0.748 360.0 66.5 -59.8 -34.0 27.0 -18.4 1.3 3 10 A P G 3 S+ 0 0 42 0, 0.0 -1,-0.3 0, 0.0 282,-0.1 0.731 103.8 46.3 -65.9 -16.4 30.1 -19.9 2.8 4 11 A T G < S+ 0 0 111 -3,-1.4 2,-0.4 1,-0.1 -2,-0.2 0.399 109.4 53.5-106.0 2.8 31.6 -20.7 -0.7 5 12 A T S < S- 0 0 76 -3,-1.0 -1,-0.1 -4,-0.3 2,-0.1 -0.999 83.2-117.7-138.0 133.1 31.0 -17.3 -2.4 6 13 A A - 0 0 80 -2,-0.4 2,-0.1 1,-0.1 278,-0.1 -0.362 30.9-150.0 -66.8 147.3 32.0 -13.8 -1.3 7 14 A G - 0 0 24 277,-0.5 281,-0.2 -2,-0.1 3,-0.1 -0.282 38.4 -71.1-107.0-164.8 29.3 -11.3 -0.6 8 15 A A S S- 0 0 66 1,-0.2 280,-0.2 279,-0.1 2,-0.1 0.670 85.3 -91.6 -65.7 -23.5 28.9 -7.5 -0.8 9 16 A G > - 0 0 23 278,-2.3 3,-2.1 275,-0.1 4,-0.3 -0.268 52.7 -49.3 125.4 150.1 31.2 -6.8 2.3 10 17 A W T 3 S+ 0 0 81 1,-0.3 280,-0.2 2,-0.1 277,-0.1 -0.254 125.2 0.0 -47.0 126.3 31.0 -6.4 6.0 11 18 A D T > S+ 0 0 56 278,-2.3 3,-2.2 275,-0.3 -1,-0.3 0.603 86.0 138.8 67.0 13.9 28.3 -3.8 6.9 12 19 A A T < S+ 0 0 27 -3,-2.1 -2,-0.1 277,-0.3 -1,-0.1 0.787 72.1 50.4 -63.3 -25.3 27.4 -3.3 3.3 13 20 A G T 3 S+ 0 0 0 -4,-0.3 524,-3.1 2,-0.1 2,-0.8 0.259 87.7 97.4 -93.0 10.0 23.7 -3.2 4.2 14 21 A V S < S- 0 0 58 -3,-2.2 3,-0.1 1,-0.2 524,-0.1 -0.879 109.7 -11.7-104.5 102.2 24.2 -0.6 7.0 15 22 A G S S+ 0 0 52 -2,-0.8 2,-0.3 522,-0.4 -1,-0.2 0.521 133.8 60.7 84.9 8.7 23.3 2.8 5.5 16 23 A A S S- 0 0 46 -5,-0.1 2,-0.4 51,-0.1 521,-0.4 -0.958 84.6-102.5-156.4 168.4 23.2 1.4 2.0 17 24 A L - 0 0 73 -2,-0.3 2,-0.4 519,-0.1 519,-0.2 -0.803 27.7-144.4-104.1 131.3 21.4 -1.1 -0.1 18 25 A V B S-A 535 0A 12 517,-2.8 517,-1.8 -2,-0.4 516,-0.6 -0.791 74.5 -4.0 -96.1 134.1 22.9 -4.5 -1.0 19 26 A N S S- 0 0 63 -2,-0.4 515,-1.8 514,-0.2 -1,-0.2 0.921 80.3-148.3 58.4 57.8 22.3 -6.2 -4.4 20 27 A P + 0 0 92 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.268 29.8 158.1 -61.1 140.2 19.8 -3.6 -5.9 21 28 A S - 0 0 35 1,-0.0 217,-0.1 531,-0.0 531,-0.0 -0.972 43.1-164.8-161.7 148.4 17.3 -5.2 -8.3 22 29 A R + 0 0 223 -2,-0.3 2,-0.3 2,-0.1 -1,-0.0 0.124 53.2 131.4-115.3 14.1 13.9 -4.7 -9.8 23 30 A R - 0 0 75 1,-0.0 528,-0.5 530,-0.0 2,-0.2 -0.518 45.2-151.1 -75.4 124.1 13.6 -8.3 -10.9 24 31 A R + 0 0 139 -2,-0.3 2,-0.1 526,-0.1 214,-0.1 -0.616 43.8 58.4 -95.9 155.1 10.3 -9.9 -9.9 25 32 A G + 0 0 6 213,-3.3 526,-0.4 -2,-0.2 213,-0.0 -0.419 50.8 78.6 122.9 166.5 9.6 -13.5 -9.1 26 33 A G S S- 0 0 30 213,-0.2 214,-2.3 -2,-0.1 215,-1.7 -0.050 72.5 -74.6 88.9 170.6 10.5 -16.4 -6.8 27 34 A T E -b 241 0B 35 213,-0.2 2,-0.6 212,-0.2 215,-0.2 -0.945 34.5-141.6-110.8 121.9 9.7 -17.4 -3.3 28 35 A L E -b 242 0B 1 213,-2.9 215,-3.0 -2,-0.5 2,-0.8 -0.769 17.3-150.8 -83.8 120.0 11.3 -15.5 -0.4 29 36 A R E +b 243 0B 135 -2,-0.6 234,-2.8 213,-0.2 235,-1.3 -0.835 20.5 179.1-100.9 106.3 12.1 -18.1 2.3 30 37 A L E -bc 244 264B 1 213,-3.4 215,-2.6 -2,-0.8 2,-0.3 -0.729 9.9-159.5-107.5 157.9 12.0 -16.5 5.7 31 38 A V E +bc 245 265B 0 233,-1.6 235,-1.7 -2,-0.3 236,-1.2 -0.964 10.4 175.5-137.9 152.8 12.6 -18.1 9.2 32 39 A S E -b 246 0B 0 213,-1.9 215,-1.2 -2,-0.3 216,-1.1 -0.978 30.4-143.8-150.3 148.9 11.8 -17.2 12.8 33 40 A S S S+ 0 0 24 -2,-0.3 2,-0.3 214,-0.2 213,-0.1 0.567 90.4 48.4 -84.5 -15.6 12.2 -18.9 16.1 34 41 A A S S- 0 0 27 213,-0.1 2,-0.1 212,-0.0 214,-0.1 -0.922 83.2-117.9-125.6 150.4 8.9 -17.5 17.3 35 42 A D - 0 0 26 -2,-0.3 -2,-0.1 1,-0.1 184,-0.0 -0.410 48.7 -85.1 -74.5 162.5 5.4 -17.3 15.9 36 43 A V - 0 0 14 1,-0.1 3,-0.1 -2,-0.1 -1,-0.1 -0.322 28.3-132.8 -59.2 152.5 3.8 -14.0 15.2 37 44 A D S S- 0 0 57 1,-0.4 2,-0.3 -3,-0.1 -1,-0.1 0.884 83.4 -17.9 -77.2 -33.5 2.1 -12.4 18.2 38 45 A S - 0 0 19 1,-0.1 -1,-0.4 90,-0.0 6,-0.0 -0.962 39.4-148.6-163.0 151.9 -0.9 -11.6 16.1 39 46 A L S S+ 0 0 9 -2,-0.3 171,-0.1 -3,-0.1 5,-0.1 0.280 78.8 99.6-100.5 2.8 -2.0 -11.3 12.4 40 47 A D S > S- 0 0 1 1,-0.1 3,-2.1 156,-0.1 4,-0.3 -0.823 76.4-141.1 -79.0 120.8 -4.5 -8.6 13.5 41 48 A P T 3 S+ 0 0 2 0, 0.0 3,-0.4 0, 0.0 144,-0.1 0.754 99.6 52.1 -62.0 -20.1 -2.6 -5.4 12.6 42 49 A A T 3 S+ 0 0 7 1,-0.2 87,-0.3 142,-0.2 142,-0.2 0.610 105.0 55.7 -84.2 -10.8 -3.9 -3.7 15.7 43 50 A R S < S+ 0 0 63 -3,-2.1 2,-0.4 85,-0.2 -1,-0.2 0.205 84.7 100.3-113.7 14.5 -2.8 -6.5 18.1 44 51 A T + 0 0 0 -3,-0.4 140,-0.2 -4,-0.3 84,-0.1 -0.821 27.3 161.1-104.9 142.1 0.9 -6.7 17.3 45 52 A Y + 0 0 65 -2,-0.4 -1,-0.1 84,-0.2 2,-0.1 0.530 42.7 112.3-124.8 -17.3 3.9 -5.3 19.2 46 53 A Y > - 0 0 101 1,-0.1 4,-2.2 2,-0.1 3,-0.4 -0.369 64.6-137.8 -61.9 131.3 6.8 -7.4 17.8 47 54 A V H > S+ 0 0 24 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.886 104.0 51.1 -53.3 -42.9 9.2 -5.3 15.7 48 55 A W H > S+ 0 0 13 2,-0.2 4,-2.0 219,-0.2 -1,-0.2 0.790 106.9 52.6 -72.4 -27.3 9.5 -8.1 13.2 49 56 A V H > S+ 0 0 0 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.877 106.2 54.4 -72.0 -38.3 5.8 -8.5 12.8 50 57 A W H X S+ 0 0 18 -4,-2.2 4,-0.7 2,-0.2 -2,-0.2 0.890 109.3 48.8 -58.2 -39.0 5.6 -4.7 12.2 51 58 A L H >< S+ 0 0 1 -4,-1.8 3,-0.9 1,-0.2 4,-0.3 0.906 109.9 50.3 -63.0 -43.6 8.1 -5.3 9.4 52 59 A L H >X S+ 0 0 2 -4,-2.0 3,-2.2 1,-0.2 4,-1.0 0.884 100.8 64.8 -61.7 -36.1 6.0 -8.2 8.1 53 60 A Q H 3X S+ 0 0 9 -4,-2.6 4,-2.6 1,-0.3 -1,-0.2 0.769 87.3 69.9 -61.4 -24.5 3.0 -5.7 8.2 54 61 A R H << S+ 0 0 14 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.720 103.0 44.3 -65.6 -18.9 4.7 -3.7 5.5 55 62 A L H <4 S+ 0 0 3 -3,-2.2 153,-2.1 -4,-0.3 -1,-0.2 0.787 120.7 39.7 -83.5 -32.9 4.0 -6.6 3.1 56 63 A L H < S+ 0 0 7 -4,-1.0 150,-2.0 1,-0.2 149,-0.7 0.725 118.0 21.9 -93.8 -31.6 0.4 -7.1 4.3 57 64 A N < - 0 0 8 -4,-2.6 2,-0.2 148,-0.3 -1,-0.2 -0.999 58.6-141.8-146.8 142.2 -1.1 -3.6 4.9 58 65 A R - 0 0 4 -2,-0.3 2,-0.3 129,-0.1 148,-0.1 -0.596 18.9-161.2 -96.5 166.3 -0.7 -0.1 3.9 59 66 A T - 0 0 9 -2,-0.2 19,-2.6 127,-0.2 20,-0.3 -0.854 36.5 -98.4-136.8 172.3 -1.1 2.9 6.2 60 67 A L S S+ 0 0 1 120,-0.6 17,-2.6 125,-0.3 19,-1.9 0.934 113.9 16.7 -59.5 -47.2 -1.7 6.7 5.7 61 68 A M E S-F 76 0C 0 119,-0.7 2,-0.3 15,-0.2 -1,-0.1 -0.913 76.5-178.1-120.5 149.4 2.1 7.3 6.2 62 69 A A E -F 75 0C 3 13,-2.7 13,-3.1 -2,-0.3 120,-0.1 -0.994 37.7 -96.2-146.1 150.7 4.8 4.7 6.1 63 70 A Y - 0 0 15 -2,-0.3 8,-0.1 11,-0.2 9,-0.1 -0.472 52.9-115.0 -64.1 133.7 8.6 4.7 6.6 64 71 A P - 0 0 24 0, 0.0 2,-1.6 0, 0.0 170,-0.1 -0.235 23.6-102.5 -70.1 163.9 10.2 5.1 3.1 65 72 A T S S+ 0 0 55 168,-0.3 6,-0.0 473,-0.1 473,-0.0 -0.691 80.1 124.1 -85.1 87.1 12.3 2.4 1.5 66 73 A D - 0 0 53 -2,-1.6 5,-0.1 2,-0.1 -50,-0.1 -0.931 54.7-156.6-156.0 122.0 15.5 4.2 2.3 67 74 A P S S+ 0 0 31 0, 0.0 -52,-0.2 0, 0.0 -51,-0.1 0.632 76.6 74.4 -74.4 -16.1 18.7 3.1 4.2 68 75 A G S > S- 0 0 18 -53,-0.1 3,-2.3 -54,-0.1 4,-0.2 -0.163 107.6 -73.4 -91.9-174.3 19.7 6.6 5.1 69 76 A P G > S+ 0 0 116 0, 0.0 3,-2.0 0, 0.0 4,-0.1 0.754 122.9 68.0 -49.5 -33.8 18.4 9.2 7.5 70 77 A A G > S+ 0 0 48 1,-0.3 3,-1.7 2,-0.2 -4,-0.0 0.694 82.9 75.3 -65.1 -19.2 15.2 9.9 5.4 71 78 A G G < S+ 0 0 0 -3,-2.3 -1,-0.3 1,-0.3 469,-0.2 0.686 88.4 60.8 -63.6 -15.8 14.0 6.4 6.3 72 79 A L G < S+ 0 0 24 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.526 89.6 81.0 -85.4 -9.9 13.2 7.8 9.8 73 80 A V S < S- 0 0 94 -3,-1.7 -11,-0.1 -4,-0.1 -1,-0.1 -0.883 87.1-120.8-103.4 113.7 10.7 10.3 8.3 74 81 A P - 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