==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-JAN-01 1HJF . 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,J . 273 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13229.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 62.6 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 20.5 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 . 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 . 13 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 70 25.6 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 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 3 2 3 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 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 0 146 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.1 -5.2 -34.3 4.8 2 2 A D - 0 0 98 1,-0.1 183,-0.1 2,-0.0 0, 0.0 -0.501 360.0-157.1 -68.5 133.3 -1.8 -34.2 6.4 3 3 A T + 0 0 70 -2,-0.2 2,-0.2 181,-0.1 -1,-0.1 0.235 52.6 124.4 -95.2 11.8 -0.8 -30.6 7.2 4 4 A T - 0 0 78 1,-0.1 181,-0.1 181,-0.0 -2,-0.0 -0.503 67.9-121.5 -75.4 140.6 2.9 -31.6 7.2 5 5 A V - 0 0 17 -2,-0.2 27,-0.1 179,-0.1 -1,-0.1 -0.729 37.3-138.5 -80.8 113.6 5.2 -29.6 4.9 6 6 A P - 0 0 34 0, 0.0 27,-2.6 0, 0.0 2,-0.4 -0.159 6.4-139.0 -73.5 169.0 6.7 -32.3 2.6 7 7 A T E -a 33 0A 59 25,-0.2 2,-0.4 192,-0.0 27,-0.2 -0.988 16.3-170.1-127.7 137.3 10.3 -32.7 1.4 8 8 A F E -a 34 0A 16 25,-2.5 27,-2.5 -2,-0.4 2,-0.5 -0.975 21.3-130.7-131.4 142.9 11.3 -33.7 -2.1 9 9 A S E > -a 35 0A 10 -2,-0.4 4,-2.3 25,-0.2 27,-0.2 -0.821 12.3-148.0 -90.9 125.4 14.7 -34.6 -3.5 10 10 A L H > S+ 0 0 8 25,-2.6 4,-2.8 -2,-0.5 5,-0.2 0.921 99.8 54.6 -57.9 -44.3 15.4 -32.7 -6.7 11 11 A A H > S+ 0 0 43 25,-0.4 4,-0.6 24,-0.3 -1,-0.2 0.920 109.0 47.1 -55.8 -46.6 17.3 -35.6 -8.0 12 12 A E H >4>S+ 0 0 84 1,-0.2 5,-2.0 2,-0.2 3,-0.7 0.872 111.0 51.5 -65.9 -36.4 14.4 -38.0 -7.5 13 13 A L H ><5S+ 0 0 0 -4,-2.3 3,-2.4 1,-0.2 -2,-0.2 0.952 104.9 55.7 -64.3 -47.4 12.0 -35.6 -9.1 14 14 A Q H 3<5S+ 0 0 81 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.642 104.4 56.6 -59.6 -13.9 14.2 -35.3 -12.2 15 15 A Q T <<5S- 0 0 150 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.309 122.3-102.9-100.9 7.2 14.0 -39.1 -12.5 16 16 A G T < 5S+ 0 0 41 -3,-2.4 3,-0.5 1,-0.3 2,-0.2 0.655 73.7 142.2 82.7 16.6 10.2 -39.2 -12.6 17 17 A L < + 0 0 85 -5,-2.0 -1,-0.3 1,-0.2 5,-0.1 -0.597 61.4 9.3 -92.8 153.0 9.7 -40.3 -9.0 18 18 A H S > S+ 0 0 69 -2,-0.2 4,-2.6 1,-0.1 -1,-0.2 0.793 75.3 150.2 54.6 33.1 6.9 -39.2 -6.7 19 19 A Q H > S+ 0 0 34 -3,-0.5 4,-2.4 2,-0.2 5,-0.2 0.890 70.2 47.5 -63.9 -39.9 5.0 -37.5 -9.5 20 20 A D H > S+ 0 0 85 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.924 114.1 47.2 -67.6 -41.8 1.6 -38.0 -8.0 21 21 A E H > S+ 0 0 103 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.903 111.7 51.1 -64.7 -41.0 2.8 -36.8 -4.5 22 22 A F H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.945 109.5 50.3 -61.9 -47.3 4.5 -33.8 -6.1 23 23 A R H X S+ 0 0 90 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.910 110.8 48.7 -58.0 -43.5 1.3 -32.8 -8.0 24 24 A R H X S+ 0 0 126 -4,-2.2 4,-3.0 2,-0.2 5,-0.4 0.908 111.0 50.9 -64.1 -41.0 -0.8 -33.1 -4.8 25 25 A C H X>S+ 0 0 8 -4,-2.4 4,-2.7 1,-0.2 5,-2.6 0.956 110.7 47.9 -60.9 -51.3 1.7 -31.0 -2.9 26 26 A L H <5S+ 0 0 0 -4,-2.6 189,-3.5 3,-0.2 -1,-0.2 0.875 118.3 41.4 -56.1 -41.8 1.7 -28.2 -5.5 27 27 A R H <5S+ 0 0 130 -4,-2.0 -2,-0.2 187,-0.3 -1,-0.2 0.922 125.1 30.9 -74.3 -48.3 -2.1 -28.2 -5.7 28 28 A D H <5S+ 0 0 59 -4,-3.0 157,-0.4 -5,-0.2 -3,-0.2 0.724 138.8 9.5 -87.0 -24.7 -3.0 -28.5 -2.0 29 29 A K T <5 - 0 0 21 -4,-2.7 -3,-0.2 -5,-0.4 -4,-0.1 0.706 69.4-152.9-124.9 -43.7 -0.1 -26.7 -0.3 30 30 A G < + 0 0 0 -5,-2.6 172,-2.7 1,-0.1 2,-0.3 0.705 67.6 80.0 71.8 20.3 2.2 -24.9 -2.7 31 31 A L E + B 0 201A 0 -6,-0.3 2,-0.3 170,-0.2 170,-0.2 -0.988 45.2 148.9-155.4 150.5 5.3 -25.2 -0.5 32 32 A F E - B 0 200A 0 168,-1.7 168,-2.7 -2,-0.3 2,-0.3 -0.967 43.7 -99.3-173.1 160.5 7.9 -27.9 0.3 33 33 A Y E -aB 7 199A 15 -27,-2.6 -25,-2.5 -2,-0.3 2,-0.4 -0.682 34.7-149.0 -89.8 149.5 11.5 -28.4 1.3 34 34 A L E -aB 8 198A 0 164,-3.0 164,-2.2 -2,-0.3 3,-0.2 -0.980 15.3-177.8-124.8 127.2 13.9 -29.3 -1.5 35 35 A T E +a 9 0A 21 -27,-2.5 -25,-2.6 -2,-0.4 -24,-0.3 -0.624 62.2 34.9-113.0 175.9 17.0 -31.5 -1.0 36 36 A D S S+ 0 0 106 160,-0.4 -25,-0.4 -2,-0.2 -1,-0.2 0.866 79.1 120.1 46.8 44.8 19.8 -32.6 -3.4 37 37 A C S S- 0 0 16 2,-0.3 -1,-0.1 -3,-0.2 87,-0.1 0.244 90.4 -99.2-118.2 8.6 19.6 -29.3 -5.3 38 38 A G S S+ 0 0 30 1,-0.2 2,-0.4 83,-0.1 83,-0.1 0.625 92.5 105.4 83.9 14.4 23.2 -28.2 -4.7 39 39 A L + 0 0 2 157,-0.1 -2,-0.3 79,-0.1 2,-0.2 -0.966 35.7 137.2-134.1 118.7 22.3 -25.9 -1.8 40 40 A T > - 0 0 42 -2,-0.4 4,-1.5 -3,-0.1 156,-0.2 -0.800 69.7 -78.5-142.9-176.5 23.0 -26.6 1.9 41 41 A D H > S+ 0 0 70 154,-2.6 4,-2.5 -2,-0.2 155,-0.1 0.780 124.7 64.1 -59.8 -25.9 24.3 -24.8 5.0 42 42 A T H > S+ 0 0 105 153,-0.3 4,-1.0 1,-0.2 -1,-0.2 0.985 103.6 41.9 -61.4 -61.1 27.8 -25.4 3.5 43 43 A E H > S+ 0 0 51 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.790 116.7 52.7 -57.5 -29.5 27.3 -23.2 0.5 44 44 A L H X S+ 0 0 4 -4,-1.5 4,-3.1 2,-0.2 5,-0.3 0.900 94.6 66.1 -75.7 -43.2 25.5 -20.6 2.7 45 45 A K H X S+ 0 0 128 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.893 100.1 51.7 -43.8 -54.3 28.2 -20.2 5.4 46 46 A S H X S+ 0 0 52 -4,-1.0 4,-1.8 1,-0.2 -1,-0.2 0.909 115.6 39.9 -51.4 -51.3 30.7 -18.6 3.1 47 47 A A H X S+ 0 0 0 -4,-0.8 4,-2.3 -3,-0.2 5,-0.3 0.917 115.5 51.1 -67.8 -45.5 28.2 -16.0 1.8 48 48 A K H X S+ 0 0 51 -4,-3.1 4,-3.0 1,-0.2 5,-0.3 0.944 111.3 47.7 -58.0 -51.5 26.6 -15.3 5.2 49 49 A D H X S+ 0 0 81 -4,-2.9 4,-2.2 -5,-0.3 -1,-0.2 0.921 112.8 47.1 -56.8 -50.2 30.0 -14.8 6.9 50 50 A I H X S+ 0 0 31 -4,-1.8 4,-1.3 -5,-0.3 -1,-0.2 0.909 117.8 41.1 -61.9 -43.5 31.4 -12.4 4.3 51 51 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.904 113.7 52.5 -72.3 -40.5 28.2 -10.3 4.1 52 52 A I H X S+ 0 0 36 -4,-3.0 4,-1.0 -5,-0.3 5,-0.2 0.879 106.3 54.9 -61.5 -37.8 27.7 -10.3 7.8 53 53 A D H X S+ 0 0 86 -4,-2.2 4,-3.4 -5,-0.3 5,-0.5 0.899 109.2 48.9 -60.6 -40.1 31.3 -9.1 8.3 54 54 A F H X S+ 0 0 13 -4,-1.3 4,-2.1 1,-0.2 -2,-0.2 0.934 105.9 54.6 -65.2 -48.7 30.4 -6.2 5.9 55 55 A F H < S+ 0 0 4 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.693 122.0 31.4 -59.2 -19.9 27.2 -5.3 7.8 56 56 A E H < S+ 0 0 107 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.797 132.5 23.7-107.3 -41.5 29.3 -5.0 11.0 57 57 A H H < S+ 0 0 138 -4,-3.4 -3,-0.2 -5,-0.2 2,-0.2 0.557 89.2 109.9-106.5 -10.6 32.8 -3.8 10.0 58 58 A G < - 0 0 11 -4,-2.1 -4,-0.0 -5,-0.5 2,-0.0 -0.467 65.4-130.0 -67.7 135.8 32.2 -2.1 6.7 59 59 A S > - 0 0 56 -2,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.194 23.3-103.5 -78.0 175.2 32.7 1.7 6.9 60 60 A E H > S+ 0 0 141 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.863 122.2 53.6 -67.8 -35.9 30.2 4.3 5.7 61 61 A A H > S+ 0 0 53 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.901 110.0 47.4 -64.6 -41.7 32.4 5.0 2.7 62 62 A E H 4 S+ 0 0 97 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.862 114.5 45.8 -67.8 -38.1 32.4 1.3 1.7 63 63 A K H >< S+ 0 0 22 -4,-1.9 3,-1.1 1,-0.2 14,-0.3 0.880 109.8 55.1 -72.5 -37.9 28.7 1.0 2.2 64 64 A R H >< S+ 0 0 184 -4,-2.7 3,-1.6 1,-0.3 -2,-0.2 0.890 102.2 57.1 -61.3 -41.3 28.1 4.2 0.2 65 65 A A T 3< S+ 0 0 76 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.615 112.4 41.3 -67.3 -14.1 30.1 2.8 -2.8 66 66 A V T < S+ 0 0 5 -3,-1.1 11,-2.4 -4,-0.3 2,-0.5 0.075 94.7 102.0-120.6 23.0 27.8 -0.2 -3.0 67 67 A T B < S-C 76 0A 62 -3,-1.6 9,-0.1 9,-0.2 11,-0.1 -0.925 71.0-125.3-112.0 128.9 24.5 1.6 -2.4 68 68 A S - 0 0 27 7,-0.6 -2,-0.1 -2,-0.5 5,-0.1 -0.349 20.4-120.7 -67.5 149.8 22.1 2.5 -5.2 69 69 A P S S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.762 105.2 51.9 -64.8 -22.3 21.1 6.2 -5.6 70 70 A V S S- 0 0 84 0, 0.0 2,-2.5 0, 0.0 3,-0.3 -0.970 91.3-127.3-115.5 129.5 17.5 5.0 -5.2 71 71 A P + 0 0 116 0, 0.0 7,-0.0 0, 0.0 -4,-0.0 -0.349 63.4 131.1 -73.7 63.1 16.6 2.9 -2.1 72 72 A T - 0 0 72 -2,-2.5 6,-0.1 3,-0.1 0, 0.0 0.552 64.6-131.8 -92.1 -11.8 15.0 0.1 -4.1 73 73 A M S S+ 0 0 33 -3,-0.3 22,-0.1 2,-0.2 3,-0.1 0.861 74.7 117.5 61.1 33.9 16.7 -2.9 -2.6 74 74 A R S S+ 0 0 94 1,-0.4 2,-0.3 20,-0.1 77,-0.2 0.802 79.8 7.0 -96.8 -40.2 17.4 -4.2 -6.1 75 75 A R S S- 0 0 8 2,-0.1 -7,-0.6 25,-0.1 -1,-0.4 -0.998 110.0 -1.9-144.6 144.4 21.2 -4.1 -6.0 76 76 A G E S-CD 67 94A 0 18,-1.8 18,-2.0 -2,-0.3 -9,-0.2 -0.328 97.1 -15.3 82.5-161.1 23.8 -3.4 -3.4 77 77 A F E + D 0 93A 16 -11,-2.4 -9,-0.4 -14,-0.3 2,-0.3 -0.574 55.5 177.8 -86.7 145.5 23.5 -2.5 0.3 78 78 A T E - D 0 92A 20 14,-2.1 14,-2.8 -2,-0.2 2,-0.9 -0.984 26.2-143.3-150.0 134.9 20.3 -1.2 2.0 79 79 A G E - D 0 91A 17 -2,-0.3 2,-0.3 12,-0.2 12,-0.2 -0.858 31.5-160.0 -99.1 102.2 19.4 -0.2 5.5 80 80 A L E D 0 90A 28 10,-1.5 10,-1.7 -2,-0.9 9,-0.2 -0.667 360.0 360.0 -92.1 138.9 15.8 -1.4 5.9 81 81 A E 0 0 123 -2,-0.3 5,-0.1 8,-0.2 -1,-0.0 -0.256 360.0 360.0 -99.0 360.0 13.3 -0.2 8.5 82 ! 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 83 91 A T 0 0 202 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.8 17.7 9.6 16.0 84 92 A G - 0 0 67 4,-0.0 2,-0.3 3,-0.0 0, 0.0 -0.859 360.0 -76.6 126.7-161.4 19.2 6.5 14.4 85 93 A S > - 0 0 63 -2,-0.3 3,-2.4 -5,-0.1 4,-0.4 -0.984 31.1-114.5-143.9 150.9 19.5 4.8 11.0 86 94 A Y T 3> S+ 0 0 163 -2,-0.3 4,-0.9 1,-0.3 3,-0.3 0.633 117.2 68.8 -60.1 -9.2 17.2 2.7 8.8 87 95 A S T 34 S+ 0 0 31 1,-0.2 -1,-0.3 -8,-0.2 -7,-0.2 0.777 74.7 83.6 -78.4 -29.1 19.8 0.1 9.6 88 96 A D T <4 S+ 0 0 120 -3,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.853 98.4 38.8 -40.5 -46.8 18.6 -0.0 13.2 89 97 A Y T 4 S- 0 0 106 -4,-0.4 2,-0.3 -3,-0.3 -1,-0.2 0.980 132.7 -43.1 -71.4 -59.0 15.9 -2.4 12.2 90 98 A S E < -D 80 0A 5 -10,-1.7 -10,-1.5 -4,-0.9 2,-0.3 -0.978 46.1-128.8-169.6 159.7 17.8 -4.5 9.7 91 99 A M E -DE 79 155A 18 64,-2.0 64,-2.4 -2,-0.3 2,-0.3 -0.823 21.5-163.9-116.1 156.5 20.2 -4.5 6.8 92 100 A C E -DE 78 154A 0 -14,-2.8 -14,-2.1 -2,-0.3 2,-0.4 -0.965 12.2-161.7-141.4 154.5 20.0 -6.1 3.3 93 101 A Y E -DE 77 153A 0 60,-1.6 60,-2.7 -2,-0.3 2,-0.3 -0.993 18.3-173.2-136.6 129.1 22.1 -7.0 0.4 94 102 A S E +DE 76 152A 0 -18,-2.0 -18,-1.8 -2,-0.4 7,-0.4 -0.881 8.2 166.3-125.8 155.9 20.7 -7.7 -3.1 95 103 A M E - 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