==== 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 05-DEC-06 2JB8 . COMPND 2 MOLECULE: DEACETOXYCEPHALOSPORIN C SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CLAVULIGERUS; . AUTHOR G.CICERO,C.CARBONERA,K.VALEGARD,J.HAJDU,I.ANDERSSON, G.RANGH . 273 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12594.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 21.6 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 16 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 0 3 3 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 1 2 2 4 1 0 2 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 . 2 0 1 0 0 0 0 1 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 1 A M 0 0 231 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -6.0 31.8 11.5 61.1 2 2 A D + 0 0 117 1,-0.2 180,-0.1 2,-0.0 0, 0.0 -0.396 360.0 173.0 -68.7 101.6 30.4 15.0 60.6 3 3 A T + 0 0 50 -2,-0.8 2,-0.3 178,-0.1 -1,-0.2 0.052 29.4 130.3 -99.5 21.1 26.7 14.5 61.2 4 4 A T - 0 0 87 1,-0.1 178,-0.1 182,-0.0 -2,-0.0 -0.625 61.1-127.1 -82.7 131.9 25.7 18.2 61.1 5 5 A V - 0 0 19 -2,-0.3 27,-0.1 182,-0.2 -2,-0.1 -0.720 37.1-140.6 -75.0 114.8 22.8 19.2 58.9 6 6 A P - 0 0 31 0, 0.0 27,-2.9 0, 0.0 2,-0.4 -0.186 6.8-138.4 -77.4 167.4 24.3 21.9 56.7 7 7 A T E -a 33 0A 55 25,-0.2 2,-0.4 189,-0.0 27,-0.2 -0.984 16.8-172.4-124.1 136.5 22.9 25.2 55.5 8 8 A F E -a 34 0A 16 25,-2.5 27,-2.3 -2,-0.4 2,-0.5 -0.976 24.2-127.4-124.6 143.3 23.3 26.7 52.0 9 9 A S E > -a 35 0A 7 -2,-0.4 4,-2.4 25,-0.2 27,-0.2 -0.794 13.5-148.8 -82.2 125.2 22.4 30.0 50.6 10 10 A L H > S+ 0 0 6 25,-2.9 4,-3.0 -2,-0.5 5,-0.2 0.942 100.1 52.8 -60.4 -45.4 20.3 29.5 47.4 11 11 A A H > S+ 0 0 34 25,-0.7 4,-1.3 24,-0.3 -1,-0.2 0.916 109.7 48.1 -55.4 -47.6 21.7 32.8 46.0 12 12 A E H 4>S+ 0 0 74 2,-0.2 5,-2.2 1,-0.2 -1,-0.2 0.889 111.4 49.0 -62.6 -41.4 25.3 31.6 46.7 13 13 A L H ><5S+ 0 0 1 -4,-2.4 3,-2.1 1,-0.2 -2,-0.2 0.920 108.2 55.0 -62.5 -43.7 24.6 28.2 45.1 14 14 A Q H 3<5S+ 0 0 101 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.762 102.9 56.7 -59.2 -28.2 23.1 30.0 42.1 15 15 A Q T 3<5S- 0 0 139 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.453 123.9-107.8 -78.6 -4.0 26.4 32.0 41.9 16 16 A G T < 5S+ 0 0 46 -3,-2.1 3,-0.5 1,-0.3 2,-0.2 0.686 72.2 144.1 80.6 21.0 28.3 28.6 41.6 17 17 A L < + 0 0 70 -5,-2.2 -1,-0.3 1,-0.2 5,-0.1 -0.591 58.9 13.5 -88.8 154.4 29.7 28.8 45.1 18 18 A H S > S+ 0 0 69 -2,-0.2 4,-2.6 1,-0.1 -1,-0.2 0.796 71.3 152.4 55.5 37.5 30.2 25.7 47.4 19 19 A Q H > S+ 0 0 44 -3,-0.5 4,-3.0 2,-0.2 5,-0.2 0.907 72.6 47.1 -66.7 -38.1 29.7 23.1 44.6 20 20 A D H > S+ 0 0 82 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.945 114.1 46.2 -64.4 -50.0 31.9 20.5 46.3 21 21 A E H > S+ 0 0 101 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.910 115.7 47.9 -60.5 -41.9 30.2 21.0 49.7 22 22 A F H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.939 112.3 47.0 -65.8 -50.0 26.8 20.9 48.0 23 23 A R H X S+ 0 0 89 -4,-3.0 4,-2.3 1,-0.2 5,-0.2 0.934 113.8 49.4 -56.3 -48.2 27.5 17.7 45.9 24 24 A R H X S+ 0 0 116 -4,-2.7 4,-3.0 -5,-0.2 5,-0.3 0.922 110.5 49.4 -60.1 -44.0 28.9 16.0 49.0 25 25 A C H X>S+ 0 0 8 -4,-2.3 5,-2.9 1,-0.2 4,-2.6 0.940 111.7 49.4 -59.4 -46.7 25.8 17.0 51.1 26 26 A L H <5S+ 0 0 0 -4,-2.7 186,-3.0 3,-0.2 -1,-0.2 0.895 116.4 42.4 -59.1 -40.2 23.5 15.7 48.4 27 27 A R H <5S+ 0 0 132 -4,-2.3 -2,-0.2 184,-0.3 -1,-0.2 0.909 126.3 28.8 -74.0 -45.8 25.4 12.4 48.2 28 28 A D H <5S+ 0 0 84 -4,-3.0 154,-0.4 -5,-0.2 -2,-0.2 0.661 138.0 12.5 -95.8 -20.9 26.0 11.7 51.9 29 29 A K T <5S- 0 0 30 -4,-2.6 -3,-0.2 -5,-0.3 -4,-0.1 0.650 70.4-152.8-126.5 -43.4 23.0 13.4 53.6 30 30 A G < + 0 0 0 -5,-2.9 169,-3.0 1,-0.1 2,-0.3 0.722 68.3 75.8 72.7 16.5 20.3 14.4 51.1 31 31 A L E + B 0 198A 0 -6,-0.4 2,-0.3 167,-0.2 167,-0.2 -0.989 47.1 152.8-157.9 156.8 19.0 17.2 53.3 32 32 A F E - B 0 197A 0 165,-1.8 165,-2.8 -2,-0.3 2,-0.3 -0.958 42.7 -97.9-172.5 156.3 20.0 20.7 54.2 33 33 A Y E -aB 7 196A 12 -27,-2.9 -25,-2.5 -2,-0.3 2,-0.5 -0.681 35.9-149.5 -83.3 146.8 18.7 24.1 55.3 34 34 A L E +aB 8 195A 0 161,-3.2 161,-2.5 -2,-0.3 -25,-0.2 -0.979 16.0 179.5-126.1 120.8 18.2 26.7 52.6 35 35 A T E +a 9 0A 22 -27,-2.3 -25,-2.9 -2,-0.5 -24,-0.3 -0.605 62.2 35.5-104.0 171.8 18.6 30.5 53.1 36 36 A D S S+ 0 0 103 157,-0.4 -25,-0.7 -27,-0.2 -1,-0.2 0.889 77.1 122.2 56.0 45.5 18.2 33.4 50.7 37 37 A C S S- 0 0 16 -3,-0.2 -1,-0.1 -27,-0.1 79,-0.1 0.142 88.4 -97.8-124.8 14.6 15.4 31.6 48.6 38 38 A G S S+ 0 0 48 1,-0.1 2,-0.7 74,-0.1 75,-0.1 0.623 88.0 122.3 78.4 13.5 12.6 34.2 48.9 39 39 A L - 0 0 13 154,-0.1 2,-0.2 71,-0.1 -1,-0.1 -0.821 41.8-173.1-115.4 95.3 10.9 32.4 51.8 40 40 A T > - 0 0 69 -2,-0.7 4,-2.0 1,-0.1 5,-0.1 -0.479 34.6-130.6 -93.7 150.7 10.6 34.7 54.8 41 41 A D H > S+ 0 0 37 151,-0.4 4,-2.2 1,-0.2 5,-0.1 0.858 109.7 60.3 -60.5 -34.1 9.4 34.0 58.4 42 42 A T H > S+ 0 0 110 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.914 106.8 45.2 -63.4 -42.1 7.2 37.0 58.1 43 43 A E H > S+ 0 0 15 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.897 107.8 56.4 -65.4 -45.5 5.3 35.5 55.1 44 44 A L H X S+ 0 0 2 -4,-2.0 4,-3.0 1,-0.2 -2,-0.2 0.924 110.3 47.3 -48.6 -46.2 5.1 32.1 56.8 45 45 A K H X S+ 0 0 115 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.894 108.9 53.8 -66.8 -39.6 3.3 34.0 59.7 46 46 A S H X S+ 0 0 47 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.961 117.4 36.1 -55.6 -55.3 1.0 35.8 57.2 47 47 A A H X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.896 118.1 51.6 -67.4 -41.4 -0.2 32.6 55.6 48 48 A K H X S+ 0 0 56 -4,-3.0 4,-2.5 -5,-0.3 5,-0.2 0.883 106.9 54.3 -61.8 -44.8 -0.2 30.6 58.9 49 49 A D H X S+ 0 0 101 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.930 110.4 43.9 -57.0 -49.6 -2.2 33.2 60.7 50 50 A L H X S+ 0 0 46 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.791 116.0 46.4 -74.3 -28.1 -5.1 33.3 58.2 51 51 A V H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.836 112.4 50.9 -77.6 -32.3 -5.3 29.5 57.9 52 52 A I H X S+ 0 0 40 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.903 109.2 52.1 -67.5 -38.8 -5.1 29.1 61.7 53 53 A D H X S+ 0 0 79 -4,-2.3 4,-2.5 -5,-0.2 5,-0.4 0.902 111.0 47.3 -60.4 -43.6 -7.9 31.6 61.9 54 54 A F H X S+ 0 0 14 -4,-1.4 4,-2.0 3,-0.2 -2,-0.2 0.904 111.7 50.5 -62.6 -44.0 -9.9 29.5 59.4 55 55 A F H < S+ 0 0 9 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.887 120.8 33.8 -61.3 -41.3 -9.1 26.2 61.4 56 56 A E H < S+ 0 0 138 -4,-2.4 -2,-0.2 -5,-0.1 -1,-0.2 0.855 133.4 23.5 -84.0 -36.3 -10.2 27.7 64.7 57 57 A H H < S+ 0 0 132 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.541 87.2 110.9-117.7 -14.7 -13.1 29.9 63.6 58 58 A G < - 0 0 11 -4,-2.0 2,-0.1 -5,-0.4 -4,-0.0 -0.384 66.9-121.5 -61.7 140.8 -14.4 28.7 60.3 59 59 A S > - 0 0 52 1,-0.1 4,-2.7 -2,-0.1 5,-0.2 -0.376 22.6-108.6 -75.6 164.0 -17.9 27.2 60.5 60 60 A E H > S+ 0 0 132 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.854 123.8 53.7 -58.0 -33.6 -18.6 23.6 59.5 61 61 A A H > S+ 0 0 55 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.894 109.6 44.8 -66.8 -43.4 -20.4 25.2 56.5 62 62 A E H > S+ 0 0 107 2,-0.2 4,-0.6 1,-0.2 -2,-0.2 0.900 115.7 49.0 -67.0 -40.6 -17.4 27.3 55.5 63 63 A K H >< S+ 0 0 10 -4,-2.7 3,-1.5 1,-0.2 14,-0.3 0.941 109.4 50.6 -63.9 -47.4 -15.2 24.2 56.0 64 64 A R H >< S+ 0 0 166 -4,-3.0 3,-1.8 1,-0.3 -1,-0.2 0.865 102.4 62.4 -57.8 -36.7 -17.5 22.0 53.9 65 65 A A H 3< S+ 0 0 75 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.716 113.2 35.5 -63.2 -23.2 -17.4 24.6 51.1 66 66 A V T << S+ 0 0 8 -3,-1.5 11,-3.1 -4,-0.6 2,-0.5 -0.001 96.7 103.3-121.8 28.0 -13.7 24.1 50.7 67 67 A T B < S-C 76 0A 55 -3,-1.8 9,-0.1 9,-0.2 11,-0.1 -0.941 70.6-125.5-108.5 129.1 -13.6 20.3 51.5 68 68 A S - 0 0 29 7,-0.6 -2,-0.1 -2,-0.5 5,-0.1 -0.377 19.9-121.2 -64.4 151.3 -13.2 17.8 48.6 69 69 A P S S+ 0 0 135 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.703 105.5 52.5 -71.5 -18.9 -15.9 15.1 48.3 70 70 A V S S- 0 0 89 0, 0.0 2,-2.1 0, 0.0 3,-0.3 -0.972 92.9-127.9-111.7 135.5 -13.1 12.5 48.6 71 71 A P + 0 0 114 0, 0.0 7,-0.0 0, 0.0 -4,-0.0 -0.302 61.6 132.5 -83.6 63.5 -10.9 13.0 51.6 72 72 A T - 0 0 69 -2,-2.1 6,-0.1 3,-0.1 0, 0.0 0.567 64.3-129.9 -89.1 -14.7 -7.5 12.9 49.8 73 73 A M S S+ 0 0 31 -3,-0.3 14,-0.1 2,-0.2 3,-0.1 0.816 75.5 119.4 63.6 27.4 -5.8 16.0 51.3 74 74 A R S S+ 0 0 91 1,-0.3 2,-0.3 12,-0.1 69,-0.2 0.837 77.4 8.4 -83.4 -44.5 -5.1 17.1 47.7 75 75 A R S S- 0 0 13 2,-0.1 -7,-0.6 17,-0.1 -1,-0.3 -0.998 109.8 -8.9-141.9 145.1 -7.0 20.4 47.8 76 76 A G E S-CD 67 86A 0 10,-2.3 10,-2.2 -2,-0.3 2,-0.3 -0.290 99.4 -9.0 73.2-152.1 -8.7 22.5 50.4 77 77 A F E - D 0 85A 13 -11,-3.1 -9,-0.4 -14,-0.3 2,-0.4 -0.613 50.0-176.5 -92.7 141.7 -9.5 21.6 54.0 78 78 A T E - D 0 84A 14 6,-2.3 6,-2.3 -2,-0.3 2,-0.4 -0.972 11.7-155.6-136.2 119.1 -9.1 18.2 55.7 79 79 A G E D 0 83A 48 -2,-0.4 4,-0.2 4,-0.2 -2,-0.0 -0.813 360.0 360.0 -89.3 136.5 -10.2 17.5 59.3 80 80 A L 0 0 125 2,-2.9 -1,-0.1 -2,-0.4 3,-0.1 -0.149 360.0 360.0-128.3 360.0 -8.3 14.6 60.9 81 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 82 98 A S 0 0 51 0, 0.0 -2,-2.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 136.6 -5.5 17.8 63.5 83 99 A M E -DE 79 147A 41 64,-1.5 64,-2.7 -4,-0.2 2,-0.3 -0.956 360.0-161.6-139.0 152.2 -6.2 19.8 60.4 84 100 A C E -DE 78 146A 0 -6,-2.3 -6,-2.3 -2,-0.3 2,-0.4 -0.969 9.3-162.6-137.0 145.6 -4.8 20.4 57.0 85 101 A Y E -DE 77 145A 1 60,-2.3 60,-3.1 -2,-0.3 2,-0.3 -0.997 20.5-172.8-125.2 126.5 -5.0 22.8 54.2 86 102 A S E +DE 76 144A 0 -10,-2.2 -10,-2.3 -2,-0.4 7,-0.4 -0.894 9.3 162.7-123.7 149.4 -3.7 21.7 50.8 87 103 A M E + E 0 143A 2 56,-2.3 56,-2.7 -2,-0.3 2,-0.2 -0.975 9.7 179.8-155.1 163.7 -3.2 23.4 47.4 88 104 A G - 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