==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-JAN-01 1HJG . COMPND 2 MOLECULE: DEACETOXYCEPHALOSPORIN C SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CLAVULIGERUS; . AUTHOR H.J.LEE,M.D.LLOYD,I.J.CLIFTON,K.HARLOS,A.DUBUS,J.E.BALDWIN, . 264 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12293.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 65.5 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 . 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 . 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 . 1 0.4 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 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 4 2 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 . 1 2 2 5 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 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 0 137 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 131.5 -5.5 -34.2 5.3 2 2 A D - 0 0 99 1,-0.1 176,-0.1 2,-0.0 0, 0.0 -0.589 360.0-156.9 -74.6 126.2 -2.0 -34.2 6.9 3 3 A T + 0 0 63 -2,-0.4 2,-0.3 174,-0.1 -1,-0.1 0.045 48.0 131.1 -92.6 25.9 -0.8 -30.7 7.4 4 4 A T - 0 0 76 1,-0.1 174,-0.1 174,-0.0 -2,-0.0 -0.612 63.4-123.9 -80.3 136.9 2.8 -31.7 7.5 5 5 A V - 0 0 18 -2,-0.3 27,-0.1 172,-0.1 -2,-0.1 -0.733 38.1-141.3 -79.6 113.7 5.1 -29.6 5.3 6 6 A P - 0 0 33 0, 0.0 27,-2.6 0, 0.0 2,-0.4 -0.160 5.5-136.3 -75.1 171.8 6.7 -32.3 3.1 7 7 A T E -a 33 0A 56 25,-0.2 2,-0.4 185,-0.0 27,-0.2 -0.991 16.1-169.4-129.3 136.9 10.3 -32.7 1.8 8 8 A F E -a 34 0A 15 25,-2.5 27,-2.4 -2,-0.4 2,-0.5 -0.980 21.0-132.4-129.3 139.1 11.3 -33.6 -1.7 9 9 A S E > -a 35 0A 9 -2,-0.4 4,-2.0 25,-0.2 27,-0.2 -0.804 14.2-146.1 -87.1 126.0 14.8 -34.6 -3.1 10 10 A L H > S+ 0 0 10 25,-2.7 4,-2.4 -2,-0.5 5,-0.2 0.904 99.5 53.7 -58.3 -42.2 15.4 -32.6 -6.3 11 11 A A H > S+ 0 0 31 25,-0.4 4,-0.6 24,-0.2 -1,-0.2 0.905 108.2 48.6 -59.8 -43.8 17.3 -35.6 -7.7 12 12 A E H 4>S+ 0 0 78 1,-0.2 5,-2.2 2,-0.2 3,-0.5 0.861 110.5 51.6 -66.6 -34.9 14.5 -38.0 -7.0 13 13 A L H ><5S+ 0 0 0 -4,-2.0 3,-2.1 1,-0.2 -2,-0.2 0.925 106.3 53.3 -66.3 -43.7 12.0 -35.6 -8.7 14 14 A Q H 3<5S+ 0 0 93 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.640 104.0 59.2 -65.3 -14.1 14.2 -35.3 -11.8 15 15 A Q T 3<5S- 0 0 140 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.397 122.9-106.0 -94.2 0.3 14.1 -39.1 -11.9 16 16 A G T < 5S+ 0 0 42 -3,-2.1 3,-0.4 1,-0.3 2,-0.2 0.689 73.4 141.4 83.5 20.3 10.3 -39.2 -12.1 17 17 A L < + 0 0 76 -5,-2.2 -1,-0.3 1,-0.2 -2,-0.1 -0.629 58.7 13.4 -96.3 154.6 9.7 -40.3 -8.6 18 18 A H S > S+ 0 0 68 -2,-0.2 4,-2.7 1,-0.1 -1,-0.2 0.736 74.7 150.0 58.0 27.6 7.0 -39.2 -6.2 19 19 A Q H > + 0 0 35 -3,-0.4 4,-2.7 2,-0.2 5,-0.2 0.901 69.7 45.7 -58.1 -46.5 5.0 -37.5 -9.0 20 20 A D H > S+ 0 0 115 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.926 115.6 47.4 -63.9 -42.9 1.6 -38.0 -7.5 21 21 A E H > S+ 0 0 107 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.880 112.6 49.7 -64.9 -37.8 2.8 -36.8 -4.1 22 22 A F H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.943 111.2 48.0 -66.9 -47.6 4.5 -33.8 -5.6 23 23 A R H X S+ 0 0 94 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.898 112.2 50.8 -58.6 -41.2 1.4 -32.8 -7.6 24 24 A R H X S+ 0 0 58 -4,-2.2 4,-3.1 -5,-0.2 5,-0.4 0.941 110.3 48.8 -61.9 -48.9 -0.7 -33.1 -4.5 25 25 A C H X>S+ 0 0 3 -4,-2.4 5,-2.7 1,-0.2 4,-2.6 0.929 111.0 50.0 -56.7 -48.8 1.7 -31.0 -2.5 26 26 A L H <5S+ 0 0 0 -4,-2.7 182,-3.0 3,-0.2 -1,-0.2 0.890 117.0 41.2 -58.7 -40.9 1.7 -28.3 -5.1 27 27 A R H <5S+ 0 0 150 -4,-2.1 -2,-0.2 180,-0.3 -1,-0.2 0.924 125.4 30.8 -74.7 -47.6 -2.1 -28.2 -5.3 28 28 A D H <5S+ 0 0 47 -4,-3.1 150,-0.4 -5,-0.2 -3,-0.2 0.719 137.8 10.5 -87.6 -24.3 -3.0 -28.5 -1.6 29 29 A K T <5 - 0 0 11 -4,-2.6 -3,-0.2 -5,-0.4 -4,-0.1 0.699 69.3-152.7-123.9 -43.7 -0.1 -26.7 0.1 30 30 A G < + 0 0 0 -5,-2.7 165,-2.7 1,-0.2 2,-0.3 0.692 68.0 79.7 73.9 16.4 2.2 -24.9 -2.3 31 31 A L E + B 0 194A 0 -6,-0.3 2,-0.3 163,-0.2 163,-0.2 -0.986 45.4 149.1-151.1 155.9 5.3 -25.2 -0.1 32 32 A F E - B 0 193A 0 161,-1.7 161,-2.6 -2,-0.3 2,-0.3 -0.945 43.2 -99.5-177.1 159.8 7.9 -27.9 0.7 33 33 A Y E -aB 7 192A 15 -27,-2.6 -25,-2.5 -2,-0.3 2,-0.5 -0.685 34.5-148.4 -90.4 149.9 11.5 -28.4 1.7 34 34 A L E -aB 8 191A 0 157,-2.8 157,-2.1 -2,-0.3 3,-0.2 -0.978 15.8-178.8-126.1 123.2 14.0 -29.3 -1.0 35 35 A T E +a 9 0A 18 -27,-2.4 -25,-2.7 -2,-0.5 -24,-0.2 -0.580 61.9 35.8-109.0 175.6 17.0 -31.5 -0.5 36 36 A D S S+ 0 0 107 153,-0.4 -25,-0.4 -27,-0.2 -1,-0.2 0.868 79.4 117.8 47.6 46.8 19.7 -32.6 -2.9 37 37 A C S S- 0 0 16 2,-0.2 -1,-0.1 -3,-0.2 79,-0.1 0.168 91.7 -98.1-124.8 14.4 19.7 -29.3 -4.8 38 38 A G S S+ 0 0 47 1,-0.1 2,-0.4 74,-0.1 75,-0.1 0.636 93.1 107.0 78.6 14.0 23.2 -28.1 -4.2 39 39 A L + 0 0 2 150,-0.1 2,-0.2 -5,-0.1 -2,-0.2 -0.956 34.3 132.4-132.7 116.6 22.2 -25.9 -1.3 40 40 A T S > S- 0 0 38 -2,-0.4 4,-0.6 -3,-0.1 3,-0.2 -0.815 72.0 -79.1-144.2-176.8 22.9 -26.5 2.4 41 41 A D H > S+ 0 0 77 147,-2.6 4,-1.8 -2,-0.2 148,-0.1 0.733 125.4 63.0 -61.7 -20.8 24.2 -24.7 5.5 42 42 A T H > S+ 0 0 101 146,-0.3 4,-0.8 1,-0.2 -1,-0.2 0.957 102.5 43.9 -69.3 -52.9 27.7 -25.4 4.0 43 43 A E H 4 S+ 0 0 49 -3,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.539 116.2 52.6 -71.0 -5.2 27.3 -23.3 0.8 44 44 A L H X S+ 0 0 2 -4,-0.6 4,-3.0 2,-0.1 -1,-0.2 0.790 91.3 71.5 -97.8 -36.0 25.7 -20.6 3.0 45 45 A K H X S+ 0 0 117 -4,-1.8 4,-2.9 1,-0.2 5,-0.3 0.905 97.1 49.4 -45.9 -57.7 28.4 -20.2 5.7 46 46 A S H X S+ 0 0 49 -4,-0.8 4,-1.8 1,-0.2 -1,-0.2 0.921 116.2 41.4 -51.0 -53.1 30.9 -18.5 3.4 47 47 A A H > S+ 0 0 0 -4,-0.4 4,-1.9 55,-0.2 5,-0.2 0.918 115.9 50.8 -63.4 -45.5 28.4 -15.9 2.1 48 48 A K H X S+ 0 0 26 -4,-3.0 4,-2.8 1,-0.2 3,-0.3 0.965 110.2 47.4 -57.5 -58.1 26.8 -15.4 5.4 49 49 A D H X S+ 0 0 88 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.895 113.0 48.0 -52.1 -48.2 30.0 -14.7 7.4 50 50 A I H X S+ 0 0 24 -4,-1.8 4,-1.3 -5,-0.3 -1,-0.2 0.836 114.8 44.5 -66.4 -33.7 31.5 -12.3 4.8 51 51 A V H X S+ 0 0 0 -4,-1.9 4,-2.8 -3,-0.3 -1,-0.2 0.858 112.7 51.8 -78.3 -34.9 28.3 -10.2 4.6 52 52 A I H X S+ 0 0 22 -4,-2.8 4,-2.4 -5,-0.2 5,-0.3 0.914 107.7 53.5 -64.3 -41.9 27.8 -10.2 8.3 53 53 A D H X S+ 0 0 84 -4,-2.4 4,-3.1 -5,-0.3 5,-0.3 0.892 110.5 47.5 -58.1 -41.0 31.4 -9.0 8.6 54 54 A F H X S+ 0 0 14 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.937 110.8 50.0 -66.8 -47.8 30.5 -6.2 6.2 55 55 A F H < S+ 0 0 4 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.853 122.6 33.3 -59.2 -36.4 27.3 -5.3 8.1 56 56 A E H < S+ 0 0 105 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.820 132.9 24.4 -91.7 -35.2 29.2 -5.2 11.4 57 57 A H H < S+ 0 0 131 -4,-3.1 2,-0.2 -5,-0.3 -3,-0.2 0.417 89.6 113.4-113.3 0.6 32.6 -3.9 10.4 58 58 A G < - 0 0 12 -4,-2.2 2,-0.1 -5,-0.3 -4,-0.0 -0.529 63.4-127.3 -75.1 139.6 32.0 -2.0 7.2 59 59 A S > - 0 0 55 -2,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.399 23.1-108.7 -81.7 163.1 32.5 1.7 7.4 60 60 A E H > S+ 0 0 146 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.814 121.3 52.8 -60.2 -30.1 29.9 4.3 6.3 61 61 A A H > S+ 0 0 49 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.927 109.0 46.7 -71.1 -46.7 32.2 5.0 3.3 62 62 A E H 4 S+ 0 0 101 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.866 114.0 48.5 -63.6 -37.4 32.5 1.4 2.2 63 63 A K H >< S+ 0 0 22 -4,-2.4 3,-0.8 1,-0.2 14,-0.3 0.854 108.0 55.7 -70.8 -34.3 28.7 0.9 2.6 64 64 A R H >< S+ 0 0 180 -4,-1.6 3,-1.8 1,-0.2 -2,-0.2 0.892 99.8 59.6 -63.7 -41.7 28.1 4.1 0.6 65 65 A A T 3< S+ 0 0 79 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.689 112.1 39.6 -62.4 -20.4 30.1 2.8 -2.3 66 66 A V T < S+ 0 0 5 -3,-0.8 11,-2.6 -4,-0.5 2,-0.5 -0.011 94.1 103.0-120.0 29.6 27.8 -0.2 -2.7 67 67 A T B < S-C 76 0A 59 -3,-1.8 9,-0.1 9,-0.2 11,-0.1 -0.951 70.0-125.0-114.6 129.6 24.5 1.7 -2.0 68 68 A S - 0 0 27 7,-0.6 -2,-0.1 -2,-0.5 5,-0.1 -0.337 20.4-119.1 -69.1 152.7 22.2 2.5 -4.9 69 69 A P S S+ 0 0 135 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.735 105.6 49.9 -65.8 -22.1 21.1 6.2 -5.3 70 70 A V S S- 0 0 88 0, 0.0 2,-2.2 0, 0.0 3,-0.3 -0.979 92.2-126.0-117.0 131.0 17.4 5.1 -4.8 71 71 A P + 0 0 120 0, 0.0 7,-0.0 0, 0.0 -4,-0.0 -0.363 63.8 130.7 -75.0 63.1 16.7 2.9 -1.7 72 72 A T - 0 0 75 -2,-2.2 6,-0.1 3,-0.1 0, 0.0 0.583 65.0-130.4 -93.0 -13.2 14.9 0.1 -3.6 73 73 A M S S+ 0 0 25 -3,-0.3 14,-0.1 2,-0.2 3,-0.1 0.839 74.0 119.3 65.5 31.9 16.8 -2.9 -2.2 74 74 A R S S+ 0 0 93 1,-0.4 2,-0.3 12,-0.1 69,-0.2 0.832 78.7 8.9 -92.6 -41.7 17.4 -4.2 -5.7 75 75 A R S S- 0 0 10 2,-0.1 -7,-0.6 17,-0.1 -1,-0.4 -0.991 110.0 -7.5-141.7 147.8 21.2 -4.1 -5.6 76 76 A G E S-CD 67 86A 0 10,-2.0 10,-2.3 -2,-0.3 2,-0.2 -0.267 98.7 -8.9 74.7-155.5 23.8 -3.6 -2.9 77 77 A F E + D 0 85A 21 -11,-2.6 -9,-0.4 -14,-0.3 2,-0.3 -0.570 55.3 179.2 -86.7 142.9 23.5 -2.5 0.7 78 78 A T E - D 0 84A 18 6,-2.2 6,-2.5 -2,-0.2 2,-0.8 -0.996 20.9-150.2-144.3 137.5 20.3 -1.2 2.3 79 79 A G E D 0 83A 60 -2,-0.3 4,-0.2 4,-0.2 -2,-0.0 -0.819 360.0 360.0-110.5 91.7 19.5 -0.1 5.8 80 80 A L 0 0 152 -2,-0.8 -2,-0.0 2,-0.7 4,-0.0 -0.289 360.0 360.0 -92.4 360.0 15.8 -0.9 6.5 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 67 0, 0.0 -2,-0.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 150.5 18.1 -4.4 10.2 83 99 A M E -DE 79 147A 37 64,-1.8 64,-2.8 -4,-0.2 2,-0.3 -0.837 360.0-162.7-122.3 160.5 20.3 -4.5 7.2 84 100 A C E -DE 78 146A 2 -6,-2.5 -6,-2.2 -2,-0.3 2,-0.4 -0.991 10.7-161.2-145.1 149.9 20.0 -6.1 3.7 85 101 A Y E -DE 77 145A 0 60,-2.2 60,-3.1 -2,-0.3 2,-0.3 -0.998 19.0-172.5-131.3 127.6 22.2 -7.0 0.8 86 102 A S E +DE 76 144A 0 -10,-2.3 -10,-2.0 -2,-0.4 7,-0.4 -0.879 8.1 167.1-123.7 153.0 20.7 -7.7 -2.6 87 103 A M E - 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