==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-NOV-06 2JAH . COMPND 2 MOLECULE: CLAVULANIC ACID DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CLAVULIGERUS; . AUTHOR A.K.MACKENZIE,N.J.KERSHAW,H.HERNANDEZ,C.V.ROBINSON,C.J.SCHOF . 981 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33305.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 819 83.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 136 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 2.4 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 117 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 380 38.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 3.3 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 0 0 0 0 0 0 4 4 4 8 0 4 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 8 12 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 . 0 0 0 0 0 0 0 0 2 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 0 0 0 0 0 0 0 0 0 0 0 2 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 3 A S > 0 0 107 0, 0.0 3,-1.2 0, 0.0 27,-0.1 0.000 360.0 360.0 360.0 72.6 24.5 14.2 22.8 2 4 A A T 3 + 0 0 65 1,-0.3 27,-0.1 28,-0.0 26,-0.1 0.655 360.0 45.2 -70.2 -17.0 27.9 13.1 24.3 3 5 A L T > S+ 0 0 9 25,-2.5 3,-2.4 22,-0.2 -1,-0.3 0.043 74.9 155.0-118.0 23.3 29.4 12.5 20.9 4 6 A Q T < S+ 0 0 132 -3,-1.2 26,-0.2 1,-0.3 25,-0.1 -0.277 74.6 11.5 -53.5 131.2 28.3 15.7 19.1 5 7 A G T 3 S+ 0 0 65 24,-0.9 -1,-0.3 1,-0.3 2,-0.2 0.367 101.3 123.0 81.9 -5.2 30.8 16.5 16.2 6 8 A K < - 0 0 93 -3,-2.4 25,-2.8 23,-0.1 2,-0.5 -0.529 53.6-138.1 -90.5 156.9 32.5 13.1 16.4 7 9 A V E -a 31 0A 8 23,-0.2 77,-2.5 -2,-0.2 78,-2.2 -0.966 16.8-171.0-119.2 126.0 32.8 10.6 13.6 8 10 A A E -ab 32 85A 0 23,-3.1 25,-3.4 -2,-0.5 2,-0.5 -0.955 9.8-159.9-116.4 135.8 32.4 6.8 14.0 9 11 A L E -ab 33 86A 0 76,-2.6 78,-3.2 -2,-0.4 2,-0.5 -0.964 13.8-170.3-110.6 122.6 33.1 4.1 11.5 10 12 A I E -ab 34 87A 0 23,-3.2 25,-2.6 -2,-0.5 3,-0.4 -0.953 6.9-157.4-120.4 118.4 31.2 0.9 12.2 11 13 A T E S+a 35 0A 3 76,-2.7 78,-0.4 -2,-0.5 25,-0.2 -0.638 80.2 29.6 -89.8 155.7 32.0 -2.4 10.3 12 14 A G S S+ 0 0 15 23,-1.1 6,-0.5 -2,-0.2 3,-0.5 0.904 77.2 145.1 62.1 43.8 29.4 -5.1 10.2 13 15 A A + 0 0 0 22,-2.1 23,-0.2 -3,-0.4 -2,-0.1 0.456 43.4 85.0 -93.5 -1.1 26.7 -2.4 10.4 14 16 A S S S- 0 0 13 21,-0.3 2,-0.3 5,-0.0 -1,-0.2 0.678 104.5 -8.0 -79.2 -20.0 24.1 -4.1 8.2 15 17 A S S >> S+ 0 0 23 -3,-0.5 4,-1.8 27,-0.0 3,-0.6 -0.913 104.7 14.1-154.0-178.4 22.7 -6.3 11.0 16 18 A G H 3> S- 0 0 17 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.010 117.2 -6.7 56.6-140.7 23.0 -7.4 14.6 17 19 A I H 3> S+ 0 0 23 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.837 133.2 56.7 -59.6 -38.8 25.3 -5.6 17.1 18 20 A G H <> S+ 0 0 0 -3,-0.6 4,-2.7 -6,-0.5 -5,-0.2 0.917 107.4 48.0 -62.9 -45.1 26.8 -3.4 14.4 19 21 A E H X S+ 0 0 56 -4,-1.8 4,-2.2 -7,-0.4 -2,-0.2 0.930 114.0 45.9 -59.6 -48.9 23.4 -2.0 13.4 20 22 A A H X S+ 0 0 9 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.851 113.0 51.8 -64.8 -35.5 22.4 -1.3 17.0 21 23 A T H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.918 107.8 50.6 -66.5 -46.2 25.8 0.3 17.6 22 24 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.936 113.3 47.5 -53.7 -48.4 25.5 2.6 14.6 23 25 A R H X S+ 0 0 73 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.912 112.2 48.3 -60.0 -47.1 22.0 3.6 16.0 24 26 A A H X S+ 0 0 14 -4,-2.4 4,-1.0 2,-0.2 -2,-0.2 0.910 114.3 45.6 -62.8 -44.0 23.3 4.2 19.5 25 27 A L H <>S+ 0 0 1 -4,-2.7 5,-2.1 2,-0.2 3,-0.4 0.907 112.4 51.0 -66.8 -41.2 26.3 6.3 18.4 26 28 A A H ><5S+ 0 0 14 -4,-2.6 3,-2.1 -5,-0.3 -2,-0.2 0.917 106.2 55.6 -60.2 -42.7 24.1 8.3 16.0 27 29 A A H 3<5S+ 0 0 77 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.766 103.3 56.3 -59.4 -29.0 21.7 8.9 18.9 28 30 A E T 3<5S- 0 0 40 -4,-1.0 -25,-2.5 -3,-0.4 -1,-0.3 0.381 128.0-100.6 -83.5 1.5 24.7 10.4 20.8 29 31 A G T < 5S+ 0 0 19 -3,-2.1 -24,-0.9 1,-0.3 -3,-0.2 0.460 74.6 142.5 94.7 3.8 25.3 12.9 17.9 30 32 A A < - 0 0 3 -5,-2.1 2,-0.4 -26,-0.2 -1,-0.3 -0.528 54.3-122.8 -72.8 139.9 28.1 11.1 16.1 31 33 A A E -a 7 0A 13 -25,-2.8 -23,-3.1 -28,-0.2 2,-0.5 -0.702 37.2-144.8 -70.0 133.6 28.3 11.1 12.3 32 34 A V E -ac 8 56A 0 23,-2.6 25,-2.5 -2,-0.4 2,-0.6 -0.922 21.7-163.7-117.4 129.3 28.3 7.5 11.3 33 35 A A E -ac 9 57A 0 -25,-3.4 -23,-3.2 -2,-0.5 2,-0.5 -0.942 21.6-160.4-100.7 119.3 30.1 5.7 8.5 34 36 A I E -ac 10 58A 0 23,-2.2 25,-2.8 -2,-0.6 2,-0.4 -0.907 9.5-172.8-111.4 126.8 28.4 2.3 8.2 35 37 A A E +ac 11 59A 0 -25,-2.6 -22,-2.1 -2,-0.5 -23,-1.1 -0.948 21.5 117.2-129.3 138.7 30.2 -0.5 6.4 36 38 A A E - c 0 60A 10 23,-1.6 25,-2.3 -2,-0.4 26,-0.1 -0.940 63.0-101.0-176.4 175.4 29.2 -4.0 5.3 37 39 A R S S+ 0 0 142 -2,-0.3 2,-1.5 23,-0.2 3,-0.1 0.819 100.1 80.3 -82.6 -35.4 28.9 -6.2 2.1 38 40 A R > - 0 0 91 1,-0.2 4,-1.8 23,-0.1 3,-0.3 -0.588 59.4-177.5 -78.5 92.3 25.0 -6.0 1.9 39 41 A V H > S+ 0 0 38 -2,-1.5 4,-2.4 1,-0.2 -1,-0.2 0.870 77.6 55.9 -58.9 -42.1 24.7 -2.5 0.3 40 42 A E H > S+ 0 0 153 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.865 106.1 49.5 -61.6 -43.3 20.9 -2.6 0.4 41 43 A K H > S+ 0 0 102 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.889 111.7 49.3 -60.2 -44.8 20.7 -3.2 4.1 42 44 A L H X S+ 0 0 0 -4,-1.8 4,-3.6 2,-0.2 -2,-0.2 0.908 109.8 50.6 -63.2 -44.4 23.1 -0.3 4.8 43 45 A R H X S+ 0 0 125 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.871 110.8 50.1 -61.9 -37.7 21.2 2.1 2.6 44 46 A A H X S+ 0 0 57 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.936 115.6 41.2 -65.3 -48.7 18.0 1.1 4.4 45 47 A L H X S+ 0 0 5 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.911 114.5 54.6 -61.3 -44.4 19.6 1.7 7.8 46 48 A G H X S+ 0 0 2 -4,-3.6 4,-2.5 1,-0.2 -2,-0.2 0.877 107.7 48.7 -57.1 -44.0 21.3 4.8 6.3 47 49 A D H X S+ 0 0 113 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.885 111.2 50.3 -62.4 -43.5 17.9 6.3 5.2 48 50 A E H X S+ 0 0 108 -4,-1.8 4,-1.0 2,-0.2 -2,-0.2 0.911 113.9 43.9 -62.5 -46.3 16.4 5.6 8.6 49 51 A L H <>S+ 0 0 12 -4,-2.5 5,-2.6 2,-0.2 3,-0.4 0.918 114.2 49.3 -67.2 -44.7 19.2 7.3 10.5 50 52 A T H ><5S+ 0 0 76 -4,-2.5 3,-2.0 1,-0.2 -2,-0.2 0.911 108.2 54.2 -60.3 -42.7 19.3 10.3 8.1 51 53 A A H 3<5S+ 0 0 90 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.779 106.0 54.0 -62.9 -26.7 15.6 10.7 8.4 52 54 A A T 3<5S- 0 0 87 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.311 132.0 -93.2 -88.9 3.6 16.1 10.9 12.2 53 55 A G T < 5S+ 0 0 70 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.437 79.7 137.2 102.8 2.0 18.6 13.7 11.7 54 56 A A < - 0 0 23 -5,-2.6 2,-0.6 -6,-0.1 -1,-0.3 -0.361 54.8-124.5 -79.2 156.5 21.9 11.8 11.6 55 57 A K - 0 0 120 -25,-0.3 -23,-2.6 -2,-0.1 2,-0.4 -0.930 38.9-172.9 -98.6 118.8 24.8 12.3 9.2 56 58 A V E -c 32 0A 31 -2,-0.6 2,-0.4 -25,-0.2 -23,-0.2 -0.906 23.0-168.7-121.6 141.1 25.5 9.0 7.5 57 59 A H E -c 33 0A 36 -25,-2.5 -23,-2.2 -2,-0.4 2,-0.4 -0.967 18.6-149.2-126.2 114.5 28.2 7.7 5.1 58 60 A V E -c 34 0A 28 -2,-0.4 2,-0.5 -25,-0.2 -23,-0.2 -0.708 14.8-174.0 -86.5 128.7 27.4 4.4 3.5 59 61 A L E -c 35 0A 12 -25,-2.8 -23,-1.6 -2,-0.4 2,-0.7 -0.966 20.1-151.4-125.9 117.5 30.3 2.1 2.6 60 62 A E E +c 36 0A 140 -2,-0.5 2,-0.4 -25,-0.2 -23,-0.2 -0.787 42.2 162.1 -78.8 116.5 30.2 -1.2 0.7 61 63 A L - 0 0 10 -25,-2.3 2,-0.6 -2,-0.7 -23,-0.1 -0.998 44.5-158.9-147.0 136.2 33.2 -3.0 2.2 62 64 A D > - 0 0 74 -2,-0.4 3,-2.2 3,-0.1 7,-0.2 -0.970 19.6-154.8-108.4 111.3 34.7 -6.5 2.6 63 65 A V T 3 S+ 0 0 10 -2,-0.6 56,-0.2 1,-0.3 57,-0.2 0.676 89.5 66.8 -62.2 -19.6 37.0 -6.1 5.6 64 66 A A T 3 S+ 0 0 26 1,-0.1 2,-0.9 55,-0.1 -1,-0.3 0.594 82.2 88.1 -75.7 -11.5 39.2 -9.0 4.4 65 67 A D <> - 0 0 73 -3,-2.2 4,-2.7 1,-0.2 5,-0.2 -0.805 64.1-162.2 -95.9 104.2 40.3 -6.9 1.4 66 68 A R H > S+ 0 0 91 -2,-0.9 4,-2.0 1,-0.2 -1,-0.2 0.888 91.7 43.2 -52.2 -49.5 43.3 -4.8 2.4 67 69 A Q H > S+ 0 0 133 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.899 113.2 53.4 -65.1 -41.4 43.0 -2.3 -0.5 68 70 A G H > S+ 0 0 18 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.882 107.4 52.3 -59.0 -40.5 39.2 -2.1 0.1 69 71 A V H X S+ 0 0 1 -4,-2.7 4,-2.2 2,-0.2 5,-0.2 0.930 107.6 50.6 -61.6 -48.4 39.9 -1.3 3.7 70 72 A D H X S+ 0 0 64 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.913 111.8 48.0 -54.6 -47.2 42.3 1.6 2.9 71 73 A A H X S+ 0 0 61 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.858 109.1 53.7 -64.9 -38.6 39.7 3.1 0.5 72 74 A A H X S+ 0 0 6 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.891 110.7 45.6 -63.1 -44.1 36.9 2.8 3.1 73 75 A V H X S+ 0 0 4 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.937 114.6 48.9 -64.0 -46.0 38.9 4.7 5.7 74 76 A A H X S+ 0 0 57 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.921 111.6 49.6 -57.7 -46.7 39.9 7.3 3.1 75 77 A S H X S+ 0 0 43 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.893 109.5 51.6 -60.2 -44.8 36.2 7.7 2.0 76 78 A T H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 6,-0.4 0.919 111.3 46.2 -56.7 -49.0 35.0 8.1 5.6 77 79 A V H X S+ 0 0 33 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.893 113.3 50.2 -67.8 -38.4 37.5 10.9 6.3 78 80 A E H < S+ 0 0 158 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.912 119.0 36.8 -61.7 -45.5 36.7 12.7 3.0 79 81 A A H < S+ 0 0 33 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.852 130.8 27.4 -78.8 -36.9 32.9 12.5 3.6 80 82 A L H < S- 0 0 16 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.514 101.5-120.5-112.4 -8.0 32.8 13.1 7.4 81 83 A G S < S- 0 0 67 -4,-1.8 2,-0.3 -5,-0.4 -4,-0.2 0.386 75.9 -4.3 91.4 -2.2 36.0 15.1 7.9 82 84 A G - 0 0 18 -6,-0.4 2,-0.3 -76,-0.0 -2,-0.2 -0.974 67.7-104.2 172.1-172.4 37.8 12.8 10.3 83 85 A L + 0 0 4 44,-0.3 48,-0.3 -2,-0.3 50,-0.2 -0.906 33.8 157.6-148.5 119.5 37.7 9.6 12.4 84 86 A D S S+ 0 0 26 -77,-2.5 50,-2.4 1,-0.3 2,-0.4 0.648 71.0 30.1-110.6 -31.5 37.2 9.6 16.2 85 87 A I E -bd 8 134A 6 -78,-2.2 -76,-2.6 48,-0.2 2,-0.5 -0.995 58.1-168.6-137.8 127.8 35.8 6.1 16.8 86 88 A L E -bd 9 135A 0 48,-2.4 50,-3.7 -2,-0.4 2,-0.6 -0.979 4.8-164.9-112.4 130.2 36.3 2.8 15.0 87 89 A V E -bd 10 136A 0 -78,-3.2 -76,-2.7 -2,-0.5 2,-1.5 -0.919 4.2-162.2-113.9 106.0 34.1 -0.1 15.8 88 90 A N E + d 0 137A 4 48,-2.8 50,-2.3 -2,-0.6 -76,-0.1 -0.663 40.0 137.2 -86.4 84.5 35.6 -3.4 14.4 89 91 A N + 0 0 21 -2,-1.5 -77,-0.2 -78,-0.4 -1,-0.2 0.664 22.3 116.6-107.7 -24.3 32.4 -5.4 14.5 90 92 A A + 0 0 20 -3,-0.3 2,-0.3 -55,-0.1 48,-0.1 -0.222 44.3 137.3 -47.7 128.2 32.4 -7.3 11.2 91 93 A G - 0 0 26 25,-0.0 2,-0.3 2,-0.0 18,-0.1 -0.980 39.5-148.9-172.3 159.9 32.6 -11.0 12.1 92 94 A I - 0 0 11 -2,-0.3 2,-0.5 17,-0.2 21,-0.1 -0.989 7.5-151.6-140.3 145.9 31.4 -14.5 11.4 93 95 A X + 0 0 9 97,-0.5 2,-0.7 -2,-0.3 100,-0.2 -0.921 14.8 176.9-125.9 105.0 30.9 -17.6 13.5 94 96 A L - 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