==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-JUN-98 1RXF . COMPND 2 MOLECULE: DEACETOXYCEPHALOSPORIN C SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CLAVULIGERUS; . AUTHOR K.VALEGARD,A.C.TERWISSCHA VAN SCHELTINGA,M.D.LLOYD,T.HARA, . 264 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 65.2 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 . 56 21.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 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 . 15 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 70 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.7 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 0 0 1 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 . 2 1 3 2 2 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 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 2 A D 0 0 154 0, 0.0 176,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 111.9 30.6 15.1 59.6 2 3 A T + 0 0 77 174,-0.1 2,-0.3 175,-0.1 177,-0.0 -0.025 360.0 132.0 -99.2 29.8 26.9 14.6 60.3 3 4 A T - 0 0 82 1,-0.0 174,-0.1 178,-0.0 178,-0.0 -0.628 61.7-125.1 -77.1 141.4 26.0 18.3 60.2 4 5 A V - 0 0 21 -2,-0.3 27,-0.1 172,-0.1 -2,-0.1 -0.773 38.5-139.3 -79.4 117.8 23.0 19.2 58.1 5 6 A P - 0 0 30 0, 0.0 27,-3.0 0, 0.0 2,-0.4 -0.253 7.9-139.2 -78.2 165.5 24.5 21.9 55.8 6 7 A T E -a 32 0A 58 25,-0.2 2,-0.4 185,-0.0 27,-0.2 -0.997 16.4-172.1-123.8 135.5 23.1 25.1 54.6 7 8 A F E -a 33 0A 14 25,-2.4 27,-2.3 -2,-0.4 2,-0.5 -0.963 22.5-131.1-124.4 139.0 23.5 26.6 51.1 8 9 A S E > -a 34 0A 6 -2,-0.4 4,-2.4 25,-0.2 27,-0.2 -0.798 13.4-148.0 -79.7 125.9 22.5 29.9 49.7 9 10 A L H > S+ 0 0 7 25,-2.6 4,-3.0 -2,-0.5 26,-0.1 0.897 99.1 54.0 -62.5 -37.5 20.6 29.4 46.6 10 11 A A H > S+ 0 0 31 25,-0.4 4,-1.4 24,-0.3 -1,-0.2 0.901 108.8 48.2 -60.4 -42.8 22.0 32.6 45.2 11 12 A E H 4>S+ 0 0 75 2,-0.2 5,-2.3 1,-0.2 -1,-0.2 0.907 111.4 50.6 -67.6 -42.4 25.6 31.4 45.8 12 13 A L H ><5S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.908 108.5 51.9 -61.1 -44.5 24.8 28.0 44.2 13 14 A Q H 3<5S+ 0 0 97 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.784 104.8 57.1 -64.2 -25.5 23.4 29.9 41.2 14 15 A Q T 3<5S- 0 0 140 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.434 123.5-104.4 -82.3 1.0 26.7 31.9 41.0 15 16 A G T X 5S+ 0 0 39 -3,-1.6 3,-0.5 1,-0.3 -3,-0.2 0.627 74.7 139.5 89.9 13.1 28.7 28.6 40.7 16 17 A L T 3 < + 0 0 75 -5,-2.3 -1,-0.3 1,-0.2 5,-0.1 -0.511 58.0 14.7 -88.1 161.2 30.0 28.5 44.2 17 18 A H T 3> S+ 0 0 72 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 0.723 72.9 150.2 57.4 30.5 30.3 25.6 46.6 18 19 A Q H <> + 0 0 35 -3,-0.5 4,-2.5 1,-0.2 5,-0.2 0.884 69.5 45.2 -68.1 -37.1 29.8 23.0 43.8 19 20 A D H > S+ 0 0 85 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.951 114.8 48.3 -71.7 -40.5 32.0 20.3 45.3 20 21 A E H > S+ 0 0 97 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.892 113.3 48.7 -55.6 -44.8 30.4 20.7 48.8 21 22 A F H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.938 111.2 49.1 -65.9 -47.0 26.9 20.7 47.2 22 23 A R H X S+ 0 0 86 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.913 112.4 47.8 -60.7 -40.0 27.6 17.6 45.2 23 24 A R H X S+ 0 0 118 -4,-2.5 4,-2.8 2,-0.2 5,-0.4 0.923 110.8 51.9 -68.2 -41.2 29.0 15.8 48.3 24 25 A C H X>S+ 0 0 8 -4,-2.7 4,-2.7 1,-0.2 5,-2.7 0.938 110.3 48.9 -54.6 -49.9 25.9 16.9 50.3 25 26 A L H <5S+ 0 0 0 -4,-2.8 182,-2.8 3,-0.2 -1,-0.2 0.910 117.9 40.0 -58.5 -45.2 23.6 15.5 47.6 26 27 A R H <5S+ 0 0 144 -4,-2.2 -1,-0.2 180,-0.3 -2,-0.2 0.862 125.9 32.0 -71.2 -39.6 25.4 12.2 47.5 27 28 A D H <5S+ 0 0 78 -4,-2.8 150,-0.4 -5,-0.2 -3,-0.2 0.733 137.9 9.4 -98.6 -25.5 26.1 11.6 51.2 28 29 A K T <5 - 0 0 31 -4,-2.7 -3,-0.2 -5,-0.4 -4,-0.1 0.687 68.3-153.3-127.0 -47.8 23.2 13.3 52.9 29 30 A G < + 0 0 0 -5,-2.7 165,-2.9 1,-0.2 2,-0.3 0.697 69.3 80.3 75.2 18.8 20.4 14.3 50.4 30 31 A L E + B 0 193A 0 -6,-0.4 2,-0.3 163,-0.2 163,-0.2 -0.994 46.0 150.1-153.0 153.3 19.2 17.1 52.7 31 32 A F E - B 0 192A 0 161,-1.7 161,-3.0 -2,-0.3 2,-0.3 -0.951 43.5-102.6-171.8 156.3 20.2 20.7 53.5 32 33 A Y E -aB 6 191A 16 -27,-3.0 -25,-2.4 -2,-0.3 2,-0.5 -0.698 34.4-148.9 -87.3 149.6 18.8 24.0 54.6 33 34 A L E -aB 7 190A 0 157,-3.0 157,-2.4 -2,-0.3 3,-0.2 -0.977 15.7-178.3-125.4 117.4 18.4 26.6 51.8 34 35 A T E +aB 8 189A 22 -27,-2.3 -25,-2.6 -2,-0.5 -24,-0.3 -0.556 62.5 34.8-102.5 172.6 18.7 30.4 52.4 35 36 A D S S+ 0 0 104 153,-0.5 -25,-0.4 -27,-0.2 -1,-0.2 0.889 78.7 121.3 53.2 43.5 18.4 33.3 49.9 36 37 A C S S- 0 0 16 -3,-0.2 -1,-0.1 2,-0.2 78,-0.1 0.260 89.1 -97.4-121.6 9.5 15.6 31.5 48.0 37 38 A G S S+ 0 0 53 1,-0.2 2,-0.6 73,-0.1 74,-0.1 0.613 88.2 120.4 89.0 6.9 12.8 34.0 48.3 38 39 A L + 0 0 8 150,-0.1 2,-0.2 70,-0.1 -2,-0.2 -0.898 38.9 176.9-118.0 103.6 11.1 32.2 51.2 39 40 A T > - 0 0 63 -2,-0.6 4,-2.3 1,-0.1 5,-0.2 -0.591 44.5-125.4-107.0 152.9 10.8 34.3 54.4 40 41 A D H > S+ 0 0 49 147,-0.4 4,-2.7 -2,-0.2 5,-0.1 0.855 113.6 61.5 -64.3 -31.3 9.4 33.8 57.8 41 42 A T H > S+ 0 0 77 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.937 106.8 41.9 -58.3 -50.0 7.5 37.0 57.0 42 43 A E H > S+ 0 0 11 1,-0.2 4,-1.7 2,-0.2 5,-0.3 0.946 113.8 51.3 -69.1 -38.7 5.7 35.5 54.1 43 44 A L H X S+ 0 0 2 -4,-2.3 4,-3.3 1,-0.2 5,-0.2 0.952 105.5 59.0 -56.0 -42.7 5.0 32.2 55.8 44 45 A K H X S+ 0 0 104 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.838 104.8 48.2 -54.7 -42.9 3.6 34.2 58.7 45 46 A S H X S+ 0 0 47 -4,-1.6 4,-1.5 -3,-0.2 -1,-0.2 0.875 115.6 42.2 -71.2 -41.2 0.9 35.8 56.5 46 47 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 5,-0.2 0.921 115.6 51.4 -68.7 -45.2 -0.2 32.6 54.8 47 48 A K H X S+ 0 0 49 -4,-3.3 4,-2.5 -5,-0.3 5,-0.3 0.895 108.5 51.1 -58.2 -46.0 -0.1 30.8 58.2 48 49 A D H X S+ 0 0 90 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.915 111.5 45.3 -60.1 -46.2 -2.2 33.4 60.0 49 50 A L H X S+ 0 0 42 -4,-1.5 4,-1.5 -5,-0.2 -1,-0.2 0.903 115.4 47.0 -75.2 -26.5 -5.0 33.5 57.4 50 51 A V H X S+ 0 0 0 -4,-2.0 4,-3.3 2,-0.2 5,-0.2 0.906 112.5 49.0 -78.4 -38.9 -5.2 29.6 57.2 51 52 A I H X S+ 0 0 19 -4,-2.5 4,-3.7 -5,-0.2 5,-0.3 0.930 108.7 55.1 -58.4 -40.8 -5.1 29.2 61.0 52 53 A D H X S+ 0 0 71 -4,-2.2 4,-3.2 -5,-0.3 -1,-0.2 0.948 110.8 45.7 -57.9 -42.4 -7.9 31.9 61.1 53 54 A F H X S+ 0 0 14 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.957 114.3 46.2 -65.0 -49.3 -9.8 29.6 58.8 54 55 A F H < S+ 0 0 5 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.948 121.3 39.5 -61.0 -44.2 -9.1 26.5 60.7 55 56 A E H < S+ 0 0 103 -4,-3.7 -2,-0.2 -5,-0.2 -1,-0.2 0.943 133.4 16.4 -65.6 -51.8 -10.0 28.2 64.0 56 57 A H H < S+ 0 0 123 -4,-3.2 2,-0.3 -5,-0.3 -3,-0.2 0.178 86.1 115.4-122.0 11.4 -12.9 30.3 63.0 57 58 A G < - 0 0 10 -4,-2.2 -4,-0.0 -5,-0.2 5,-0.0 -0.649 65.6-120.4 -81.8 135.8 -14.4 29.1 59.6 58 59 A S > - 0 0 62 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.205 25.0-110.5 -65.9 171.0 -17.9 27.8 59.9 59 60 A E H > S+ 0 0 146 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.813 120.5 59.4 -73.7 -18.0 -18.4 24.2 58.9 60 61 A A H > S+ 0 0 69 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.898 106.8 46.0 -71.8 -34.5 -20.4 25.6 55.9 61 62 A E H > S+ 0 0 99 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.893 113.2 50.3 -70.2 -40.3 -17.3 27.5 54.8 62 63 A K H >< S+ 0 0 16 -4,-2.0 3,-1.5 1,-0.2 14,-0.3 0.945 107.6 52.6 -65.1 -46.1 -15.2 24.4 55.3 63 64 A R H >< S+ 0 0 76 -4,-2.8 3,-1.8 1,-0.3 -2,-0.2 0.874 102.4 60.2 -59.7 -35.0 -17.5 22.2 53.3 64 65 A A H 3< S+ 0 0 74 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.748 111.2 40.3 -66.1 -20.0 -17.3 24.6 50.4 65 66 A V T << S+ 0 0 6 -3,-1.5 11,-2.7 -4,-0.6 2,-0.4 0.067 95.0 103.7-118.7 31.4 -13.6 24.1 50.2 66 67 A T B < -C 75 0A 63 -3,-1.8 9,-0.1 9,-0.2 11,-0.1 -0.922 69.3-127.9-109.0 127.7 -13.7 20.4 50.9 67 68 A S - 0 0 28 7,-0.6 5,-0.1 -2,-0.4 -2,-0.1 -0.432 19.3-123.0 -68.0 151.1 -13.1 17.9 48.0 68 69 A P S S+ 0 0 138 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.732 103.7 52.4 -71.6 -22.1 -15.8 15.2 47.6 69 70 A V S S- 0 0 91 0, 0.0 2,-2.0 0, 0.0 3,-0.3 -0.967 92.8-127.9-108.3 134.2 -13.1 12.5 47.9 70 71 A P + 0 0 122 0, 0.0 7,-0.0 0, 0.0 -4,-0.0 -0.370 62.2 131.6 -83.7 63.1 -10.9 12.9 51.0 71 72 A T - 0 0 72 -2,-2.0 6,-0.1 3,-0.1 0, 0.0 0.574 65.6-128.5 -93.0 -8.4 -7.6 12.8 49.3 72 73 A M S S+ 0 0 42 -3,-0.3 13,-0.1 2,-0.2 3,-0.1 0.893 76.4 117.5 61.3 36.9 -5.8 15.9 50.8 73 74 A R S S+ 0 0 93 1,-0.4 2,-0.3 11,-0.1 68,-0.2 0.777 77.9 10.4-101.9 -38.9 -5.0 17.1 47.3 74 75 A R S S- 0 0 11 2,-0.1 -7,-0.6 11,-0.1 -1,-0.4 -0.996 110.4 -6.7-146.4 141.1 -6.9 20.3 47.3 75 76 A G E S-CD 66 84A 0 9,-2.4 9,-2.0 -2,-0.3 2,-0.3 -0.332 98.5 -12.0 80.7-158.8 -8.7 22.4 49.9 76 77 A F E - D 0 83A 20 -11,-2.7 -9,-0.4 -14,-0.3 2,-0.4 -0.638 48.8-174.5 -89.7 139.6 -9.4 21.6 53.5 77 78 A T E D 0 82A 31 5,-2.4 5,-2.5 -2,-0.3 -2,-0.0 -0.970 360.0 360.0-133.2 121.3 -9.0 18.3 55.2 78 79 A G 0 0 86 -2,-0.4 3,-0.2 3,-0.2 -2,-0.0 -0.807 360.0 360.0-108.2 360.0 -10.0 17.7 58.9 79 ! 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 80 98 A S 0 0 96 0, 0.0 2,-0.3 0, 0.0 66,-0.2 0.000 360.0 360.0 360.0 127.4 -4.7 18.0 62.9 81 99 A M E - E 0 145A 50 64,-1.5 64,-2.6 -3,-0.2 2,-0.3 -0.727 360.0-158.7-105.4 145.4 -6.0 20.1 60.0 82 100 A C E -DE 77 144A 4 -5,-2.5 -5,-2.4 -2,-0.3 2,-0.4 -0.915 11.8-166.9-126.7 148.0 -4.6 20.4 56.4 83 101 A Y E -DE 76 143A 1 60,-2.1 60,-3.3 -2,-0.3 2,-0.3 -0.987 19.6-169.7-130.6 126.9 -4.9 22.8 53.5 84 102 A S E +DE 75 142A 0 -9,-2.0 -9,-2.4 -2,-0.4 7,-0.4 -0.895 10.1 166.5-123.9 145.7 -3.7 21.7 50.1 85 103 A M E + E 0 141A 3 56,-2.4 56,-3.0 -2,-0.3 2,-0.2 -0.978 8.4 175.9-146.8 161.2 -3.0 23.4 46.8 86 104 A G - 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