==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 26-JUL-00 1E5I . COMPND 2 MOLECULE: DEACETOXYCEPHALOSPORIN C SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CLAVULIGERUS; . AUTHOR H.J.LEE,M.D.LLOYD,K.HARLOS,I.J.CLIFTON,J.E.BALDWIN, . 264 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11924.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 69.7 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 . 57 21.6 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 . 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 . 22 8.3 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 . 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 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 3 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 . 1 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 0 143 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.3 -5.2 -33.9 4.8 2 2 A D - 0 0 99 1,-0.1 177,-0.1 2,-0.1 0, 0.0 -0.788 360.0-149.3 -88.9 121.8 -2.0 -33.9 6.9 3 3 A T + 0 0 70 -2,-0.6 2,-0.2 175,-0.1 -1,-0.1 0.185 55.7 126.5 -78.1 20.3 -0.9 -30.4 7.7 4 4 A T - 0 0 74 1,-0.1 -2,-0.1 179,-0.0 175,-0.1 -0.559 67.0-122.2 -80.6 142.3 2.8 -31.4 7.7 5 5 A V - 0 0 19 -2,-0.2 27,-0.1 179,-0.2 -2,-0.1 -0.750 38.3-142.6 -82.1 110.7 5.2 -29.4 5.5 6 6 A P - 0 0 34 0, 0.0 27,-2.7 0, 0.0 2,-0.4 -0.197 4.6-136.6 -73.6 168.6 6.6 -32.2 3.2 7 7 A T E -a 33 0A 59 25,-0.2 2,-0.4 186,-0.0 27,-0.2 -0.986 15.4-168.4-126.6 135.9 10.1 -32.5 1.9 8 8 A F E -a 34 0A 14 25,-2.8 27,-2.6 -2,-0.4 2,-0.5 -0.975 20.1-132.9-126.7 139.8 11.2 -33.5 -1.6 9 9 A S E > -a 35 0A 7 -2,-0.4 4,-2.3 25,-0.2 27,-0.2 -0.797 13.3-147.6 -88.2 127.1 14.6 -34.5 -2.9 10 10 A L H > S+ 0 0 9 25,-3.0 4,-2.4 -2,-0.5 5,-0.2 0.920 99.3 52.8 -60.9 -44.5 15.3 -32.5 -6.1 11 11 A A H > S+ 0 0 40 25,-0.5 4,-1.1 24,-0.3 -1,-0.2 0.903 110.9 48.9 -57.8 -40.8 17.3 -35.4 -7.6 12 12 A E H 4>S+ 0 0 71 2,-0.2 5,-2.1 1,-0.2 4,-0.4 0.884 108.3 51.3 -67.6 -40.5 14.3 -37.7 -6.9 13 13 A L H ><5S+ 0 0 0 -4,-2.3 3,-1.2 1,-0.2 -1,-0.2 0.898 109.7 51.7 -64.1 -37.2 11.8 -35.3 -8.5 14 14 A Q H 3<5S+ 0 0 98 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.779 101.4 60.7 -68.9 -26.0 14.0 -35.2 -11.5 15 15 A Q T 3<5S- 0 0 137 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.575 122.7-108.9 -75.1 -9.9 14.1 -39.0 -11.6 16 16 A G T < 5S+ 0 0 33 -3,-1.2 3,-0.4 -4,-0.4 -3,-0.2 0.672 72.5 141.9 89.1 19.5 10.3 -38.8 -12.0 17 17 A L < + 0 0 71 -5,-2.1 -1,-0.3 1,-0.2 5,-0.1 -0.540 54.9 16.6 -94.4 159.6 9.5 -40.1 -8.5 18 18 A H S > S+ 0 0 71 -2,-0.2 4,-2.7 1,-0.1 -1,-0.2 0.774 73.6 151.4 53.5 33.5 6.8 -39.0 -6.1 19 19 A Q H > + 0 0 31 -3,-0.4 4,-3.0 2,-0.2 5,-0.2 0.914 68.7 44.0 -61.6 -47.9 4.8 -37.3 -8.8 20 20 A D H > S+ 0 0 89 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.931 116.2 47.9 -64.3 -44.7 1.3 -37.7 -7.3 21 21 A E H > S+ 0 0 110 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.935 113.7 48.9 -59.1 -45.1 2.5 -36.7 -3.9 22 22 A F H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.920 111.3 48.5 -60.4 -48.1 4.3 -33.7 -5.5 23 23 A R H X S+ 0 0 88 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.918 112.0 49.7 -59.0 -44.7 1.3 -32.6 -7.4 24 24 A R H X S+ 0 0 132 -4,-2.7 4,-2.9 1,-0.2 5,-0.4 0.902 109.8 51.0 -63.0 -40.7 -0.9 -32.9 -4.3 25 25 A C H X>S+ 0 0 8 -4,-2.4 5,-2.6 2,-0.2 4,-2.5 0.945 110.4 48.8 -61.3 -49.0 1.5 -30.8 -2.3 26 26 A L H <5S+ 0 0 0 -4,-2.4 183,-2.9 3,-0.2 -2,-0.2 0.937 116.7 43.4 -56.6 -47.7 1.6 -28.1 -4.9 27 27 A R H <5S+ 0 0 117 -4,-2.3 -2,-0.2 181,-0.3 -1,-0.2 0.918 125.0 28.7 -65.6 -49.8 -2.2 -28.0 -5.1 28 28 A D H <5S+ 0 0 58 -4,-2.9 151,-0.4 -5,-0.2 -2,-0.2 0.668 138.7 12.4 -90.9 -17.5 -3.1 -28.2 -1.4 29 29 A K T <5 - 0 0 19 -4,-2.5 -3,-0.2 -5,-0.4 167,-0.1 0.681 69.3-153.2-128.1 -39.9 -0.1 -26.5 0.3 30 30 A G < + 0 0 0 -5,-2.6 166,-2.6 1,-0.1 2,-0.3 0.711 67.8 81.2 68.3 19.5 2.1 -24.7 -2.2 31 31 A L E + B 0 195A 0 -6,-0.4 2,-0.3 164,-0.2 164,-0.2 -0.994 44.2 146.4-155.0 151.9 5.2 -25.2 0.0 32 32 A F E - B 0 194A 0 162,-1.9 162,-3.2 -2,-0.3 2,-0.3 -0.970 44.1 -98.1-173.9 161.5 7.8 -27.8 0.9 33 33 A Y E -aB 7 193A 13 -27,-2.7 -25,-2.8 -2,-0.3 2,-0.5 -0.676 34.7-149.0 -90.0 150.5 11.4 -28.3 1.8 34 34 A L E -aB 8 192A 0 158,-2.7 158,-2.2 -2,-0.3 -25,-0.2 -0.985 15.2-177.1-125.7 125.1 13.8 -29.3 -0.9 35 35 A T E +a 9 0A 22 -27,-2.6 -25,-3.0 -2,-0.5 -24,-0.3 -0.586 61.6 35.3-111.3 175.6 16.9 -31.5 -0.4 36 36 A D S S+ 0 0 101 154,-0.4 -25,-0.5 -27,-0.2 -1,-0.2 0.893 78.4 121.9 46.2 51.6 19.6 -32.6 -2.8 37 37 A C S S- 0 0 15 2,-0.2 -1,-0.1 -3,-0.2 78,-0.1 0.133 89.2 -97.7-127.7 21.2 19.6 -29.3 -4.7 38 38 A G S S+ 0 0 29 1,-0.1 2,-0.5 74,-0.1 74,-0.1 0.562 95.0 108.7 75.2 7.0 23.1 -28.1 -4.3 39 39 A L + 0 0 1 151,-0.1 -2,-0.2 4,-0.1 2,-0.2 -0.933 36.4 136.0-124.5 112.2 22.1 -25.8 -1.4 40 40 A T >> - 0 0 47 -2,-0.5 4,-1.9 -3,-0.1 3,-0.9 -0.759 69.8 -82.4-137.7-177.0 23.1 -26.6 2.1 41 41 A D H 3> S+ 0 0 74 148,-2.1 4,-1.6 1,-0.3 149,-0.1 0.812 121.5 68.9 -59.7 -30.3 24.5 -25.0 5.3 42 42 A T H 3> S+ 0 0 74 147,-0.3 4,-0.9 2,-0.2 -1,-0.3 0.866 105.0 38.4 -57.9 -40.4 27.9 -25.3 3.7 43 43 A E H <> S+ 0 0 48 -3,-0.9 4,-1.4 1,-0.2 5,-0.3 0.947 112.2 57.0 -75.5 -49.8 27.1 -22.7 1.0 44 44 A L H X S+ 0 0 5 -4,-1.9 4,-2.1 1,-0.2 5,-0.2 0.726 99.7 64.5 -53.1 -25.1 25.1 -20.5 3.3 45 45 A K H X S+ 0 0 111 -4,-1.6 4,-3.1 2,-0.2 5,-0.3 0.983 100.8 43.0 -67.0 -60.1 28.2 -20.2 5.6 46 46 A S H X S+ 0 0 61 -4,-0.9 4,-2.2 -3,-0.3 5,-0.2 0.921 120.5 42.8 -52.1 -50.4 30.7 -18.4 3.3 47 47 A A H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 5,-0.3 0.933 116.5 47.3 -64.1 -47.0 28.1 -16.0 2.1 48 48 A K H X S+ 0 0 63 -4,-2.1 4,-3.4 -5,-0.3 5,-0.3 0.968 113.4 47.7 -58.3 -56.3 26.5 -15.4 5.5 49 49 A D H X S+ 0 0 92 -4,-3.1 4,-2.9 1,-0.2 -2,-0.2 0.916 113.5 45.2 -52.1 -53.8 29.9 -14.9 7.3 50 50 A I H X S+ 0 0 26 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.853 118.3 42.8 -64.9 -33.8 31.4 -12.4 4.8 51 51 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.880 113.4 51.7 -78.7 -36.9 28.2 -10.4 4.5 52 52 A I H X S+ 0 0 25 -4,-3.4 4,-1.8 -5,-0.3 5,-0.2 0.941 109.5 51.9 -60.7 -45.6 27.6 -10.5 8.3 53 53 A D H >X S+ 0 0 85 -4,-2.9 4,-3.0 -5,-0.3 3,-0.6 0.948 108.6 50.3 -53.3 -52.3 31.2 -9.3 8.7 54 54 A F H 3X S+ 0 0 14 -4,-1.9 4,-2.0 1,-0.3 -1,-0.2 0.882 108.2 52.7 -54.8 -42.9 30.4 -6.4 6.3 55 55 A F H 3< S+ 0 0 7 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.827 120.2 34.0 -63.3 -32.2 27.3 -5.5 8.2 56 56 A E H << S+ 0 0 118 -4,-1.8 -2,-0.2 -3,-0.6 -1,-0.2 0.688 132.6 23.7 -98.2 -21.1 29.3 -5.3 11.4 57 57 A H H < S+ 0 0 131 -4,-3.0 2,-0.2 -5,-0.2 -3,-0.2 0.474 84.6 114.7-126.4 -2.8 32.7 -4.0 10.3 58 58 A G < - 0 0 9 -4,-2.0 -4,-0.0 -5,-0.4 5,-0.0 -0.513 66.0-120.1 -72.5 135.8 32.2 -2.1 7.0 59 59 A S > - 0 0 54 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.197 24.3-108.7 -67.6 166.3 33.0 1.6 7.3 60 60 A E H > S+ 0 0 147 1,-0.2 4,-1.2 2,-0.2 -1,-0.1 0.791 122.9 52.8 -66.9 -26.2 30.3 4.1 6.5 61 61 A A H > S+ 0 0 53 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.863 107.1 50.3 -75.9 -37.8 32.3 4.9 3.3 62 62 A E H > S+ 0 0 98 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.893 111.3 48.0 -67.4 -40.8 32.4 1.2 2.2 63 63 A K H < S+ 0 0 28 -4,-2.0 3,-0.4 1,-0.2 14,-0.3 0.814 108.1 56.0 -69.2 -31.8 28.6 0.8 2.7 64 64 A R H >< S+ 0 0 183 -4,-1.2 3,-2.3 1,-0.2 -2,-0.2 0.951 102.5 54.6 -64.4 -50.3 27.9 4.0 0.8 65 65 A A H 3< S+ 0 0 78 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.666 112.8 44.3 -58.2 -18.7 29.8 2.7 -2.2 66 66 A V T 3< S+ 0 0 4 -4,-0.5 11,-3.1 -3,-0.4 2,-0.4 0.091 95.7 95.7-114.2 21.5 27.6 -0.4 -2.2 67 67 A T B < S-C 76 0A 60 -3,-2.3 9,-0.1 9,-0.2 11,-0.1 -0.938 74.0-122.3-114.8 134.4 24.3 1.5 -1.6 68 68 A S - 0 0 26 7,-0.6 5,-0.1 9,-0.4 -2,-0.1 -0.400 17.4-122.6 -73.8 150.0 22.0 2.5 -4.5 69 69 A P S S+ 0 0 137 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.787 106.2 50.0 -61.7 -27.7 21.0 6.1 -5.1 70 70 A V S S- 0 0 86 0, 0.0 2,-2.0 0, 0.0 3,-0.3 -0.950 90.9-130.3-111.9 130.6 17.4 5.0 -4.8 71 71 A P + 0 0 114 0, 0.0 7,-0.0 0, 0.0 -4,-0.0 -0.353 62.0 130.9 -80.0 62.6 16.5 2.9 -1.7 72 72 A T - 0 0 71 -2,-2.0 6,-0.1 3,-0.1 0, 0.0 0.553 65.4-131.8 -90.0 -8.9 14.7 0.1 -3.6 73 73 A M S S+ 0 0 74 -3,-0.3 13,-0.1 2,-0.2 3,-0.1 0.825 74.1 119.7 61.2 29.6 16.6 -2.8 -1.9 74 74 A R S S+ 0 0 92 1,-0.4 2,-0.3 11,-0.1 68,-0.2 0.801 78.8 7.9 -91.3 -36.8 17.1 -4.2 -5.4 75 75 A R S S- 0 0 7 2,-0.1 -7,-0.6 11,-0.1 -1,-0.4 -0.995 110.8 -0.3-146.2 146.7 20.9 -4.1 -5.4 76 76 A G E S-CD 67 85A 0 9,-1.9 9,-2.2 -2,-0.3 -9,-0.2 -0.245 97.3 -14.2 78.3-163.2 23.5 -3.5 -2.8 77 77 A F E - D 0 84A 21 -11,-3.1 -9,-0.4 -14,-0.3 2,-0.4 -0.485 50.9-172.0 -83.3 143.9 23.2 -2.5 0.9 78 78 A T E D 0 83A 23 5,-2.2 5,-2.1 -2,-0.2 -2,-0.0 -0.986 360.0 360.0-139.4 126.4 20.1 -1.3 2.7 79 79 A G 0 0 89 -2,-0.4 3,-0.1 3,-0.2 0, 0.0 -0.545 360.0 360.0 -86.8 360.0 19.8 0.0 6.2 80 ! 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 81 98 A S 0 0 98 0, 0.0 66,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 98.0 17.0 -5.2 9.8 82 99 A M E - E 0 146A 43 64,-0.6 64,-2.0 -3,-0.1 2,-0.3 -0.241 360.0-162.2 -67.1 157.9 19.9 -4.7 7.4 83 100 A C E -DE 78 145A 1 -5,-2.1 -5,-2.2 62,-0.2 2,-0.4 -0.991 18.6-163.7-146.2 151.7 19.7 -6.2 3.8 84 101 A Y E -DE 77 144A 0 60,-2.1 60,-3.0 -2,-0.3 2,-0.3 -0.977 20.1-174.4-136.1 121.3 21.9 -7.1 0.9 85 102 A S E +DE 76 143A 0 -9,-2.2 -9,-1.9 -2,-0.4 7,-0.4 -0.814 8.4 164.7-119.8 156.7 20.4 -7.7 -2.5 86 103 A M E - 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