==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER B-LACTAM ANTIBIOTIC 14-JUL-98 1BK0 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR P.L.ROACH,I.J.CLIFTON,C.M.H.HENSGENS,N.SHIBATA, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14712.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 17.0 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 26 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 1 0 1 1 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 2 4 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 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 3 A S 0 0 173 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 179.4 -14.3 46.7 -1.4 2 4 A V - 0 0 63 234,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.911 360.0-120.8-110.5 136.2 -10.8 46.1 -2.7 3 5 A S - 0 0 77 -2,-0.4 236,-2.2 234,-0.4 2,-0.3 -0.424 28.2-108.3 -71.6 151.2 -10.2 45.1 -6.3 4 6 A K B -a 239 0A 161 234,-0.2 2,-0.2 -2,-0.1 236,-0.2 -0.597 33.1-123.9 -81.9 132.3 -8.4 41.8 -7.2 5 7 A A - 0 0 4 234,-2.9 2,-0.8 -2,-0.3 236,-0.3 -0.511 25.0-107.8 -74.2 145.8 -4.9 42.2 -8.6 6 8 A N + 0 0 98 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.638 49.9 162.5 -75.8 106.3 -4.0 40.7 -11.9 7 9 A V - 0 0 22 -2,-0.8 33,-0.2 31,-0.1 -1,-0.1 -0.834 23.5-154.3-130.5 90.6 -1.8 37.7 -11.0 8 10 A P - 0 0 44 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.292 14.2-125.2 -66.9 153.0 -1.5 35.3 -13.9 9 11 A K E -f 41 0B 113 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.878 29.1-165.7 -96.3 119.5 -0.8 31.6 -13.6 10 12 A I E -f 42 0B 1 31,-3.2 33,-2.6 -2,-0.6 2,-0.9 -0.955 19.6-135.6-113.6 122.4 2.2 30.7 -15.7 11 13 A D E -f 43 0B 66 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.671 24.8-178.4 -74.2 108.3 3.1 27.1 -16.5 12 14 A V > + 0 0 0 31,-2.2 3,-1.9 -2,-0.9 4,-0.3 0.450 48.5 107.6 -95.2 5.7 6.8 27.2 -15.9 13 15 A S G > + 0 0 53 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.823 69.4 62.6 -55.9 -36.1 7.5 23.6 -16.9 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.7 0, 0.0 5,-0.4 0.777 89.6 71.2 -61.5 -22.4 9.2 24.4 -20.2 15 17 A L G < S+ 0 0 1 -3,-1.9 -2,-0.2 1,-0.3 141,-0.1 0.622 93.4 56.2 -69.2 -9.8 12.0 26.2 -18.3 16 18 A F G < S+ 0 0 105 -3,-2.0 -1,-0.3 -4,-0.3 2,-0.1 0.493 109.4 53.2 -94.0 -7.0 13.2 22.9 -17.1 17 19 A G S < S- 0 0 28 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.234 87.4-101.3-117.0-161.9 13.7 21.5 -20.6 18 20 A D S S+ 0 0 143 -2,-0.1 2,-1.2 5,-0.0 3,-0.1 0.083 71.7 116.1-115.5 21.1 15.2 22.1 -24.0 19 21 A D > - 0 0 95 -5,-0.4 4,-2.1 1,-0.2 5,-0.2 -0.795 43.7-172.7 -89.2 94.6 12.4 23.4 -26.1 20 22 A Q H > S+ 0 0 103 -2,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.876 79.8 50.8 -60.7 -39.7 13.8 26.9 -26.8 21 23 A A H > S+ 0 0 51 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.915 110.2 49.8 -64.2 -41.5 10.7 28.3 -28.5 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.890 108.8 53.7 -64.2 -37.2 8.5 27.1 -25.7 23 25 A K H X S+ 0 0 3 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.896 105.5 53.2 -64.2 -39.3 10.9 28.8 -23.2 24 26 A M H X S+ 0 0 105 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.894 106.0 53.2 -61.7 -38.9 10.6 32.1 -25.1 25 27 A R H X S+ 0 0 151 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.873 110.4 47.4 -66.2 -32.4 6.8 31.9 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 3,-0.3 0.933 109.0 54.9 -69.7 -41.7 7.1 31.4 -21.0 27 29 A A H X S+ 0 0 3 -4,-2.7 4,-2.8 1,-0.3 -2,-0.2 0.894 104.0 54.5 -57.7 -38.9 9.6 34.4 -20.9 28 30 A Q H X S+ 0 0 115 -4,-2.3 4,-2.6 1,-0.2 -1,-0.3 0.906 106.9 50.6 -61.5 -41.5 7.0 36.6 -22.6 29 31 A Q H X S+ 0 0 73 -4,-1.2 4,-2.4 -3,-0.3 -2,-0.2 0.908 110.8 49.0 -63.1 -40.6 4.5 35.7 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.929 110.6 51.4 -63.1 -44.7 7.1 36.6 -17.3 31 33 A D H X S+ 0 0 16 -4,-2.8 4,-1.7 -5,-0.2 -2,-0.2 0.947 110.5 48.3 -56.7 -49.8 7.8 39.9 -19.1 32 34 A A H X S+ 0 0 44 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.928 114.3 44.9 -60.4 -45.0 4.1 40.8 -19.2 33 35 A A H ><>S+ 0 0 4 -4,-2.4 5,-2.5 1,-0.2 3,-0.6 0.919 111.8 52.5 -68.1 -35.4 3.5 40.1 -15.5 34 36 A S H 3<5S+ 0 0 8 -4,-2.7 230,-0.5 1,-0.3 -1,-0.2 0.787 111.7 46.7 -70.0 -28.3 6.7 41.9 -14.5 35 37 A R H 3<5S+ 0 0 153 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.614 118.3 44.0 -86.7 -15.7 5.6 45.0 -16.4 36 38 A D T <<5S- 0 0 103 -4,-1.0 -3,-0.1 -3,-0.6 -2,-0.1 0.580 135.2 -22.0 -94.7-109.3 2.0 44.9 -15.0 37 39 A T T 5S- 0 0 9 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.704 82.3-121.7 -78.4 -21.5 1.4 44.2 -11.3 38 40 A G S + 0 0 97 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.625 37.1 169.3 -81.0 87.1 5.4 18.7 -3.5 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.786 70.7 60.8 -75.0 -26.5 4.0 21.7 -1.6 50 52 A Q H > S+ 0 0 130 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.930 108.1 45.5 -64.5 -41.7 1.5 19.7 0.3 51 53 A R H > S+ 0 0 115 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.910 110.6 53.6 -69.0 -39.0 4.3 17.7 1.9 52 54 A L H X S+ 0 0 1 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.940 111.0 47.0 -55.4 -48.5 6.3 21.0 2.5 53 55 A S H X S+ 0 0 28 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.920 113.0 48.7 -61.9 -41.8 3.2 22.3 4.4 54 56 A Q H X S+ 0 0 69 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.933 113.1 45.5 -64.4 -48.2 2.8 19.1 6.4 55 57 A K H X S+ 0 0 62 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.886 113.6 50.6 -64.1 -38.0 6.4 18.9 7.5 56 58 A T H X S+ 0 0 1 -4,-2.2 4,-2.9 -5,-0.3 5,-0.2 0.912 109.9 50.0 -65.5 -43.3 6.5 22.6 8.3 57 59 A K H X S+ 0 0 80 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.925 107.5 54.0 -61.5 -43.8 3.3 22.3 10.4 58 60 A E H X S+ 0 0 84 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.908 113.4 43.8 -57.3 -43.7 4.8 19.3 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.9 4,-2.1 1,-0.2 3,-0.9 0.967 114.5 46.8 -65.3 -55.0 7.8 21.4 13.2 60 62 A H H 3< S+ 0 0 4 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.834 115.0 46.5 -58.5 -36.5 5.9 24.6 14.2 61 63 A M H 3< S+ 0 0 94 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.599 117.7 40.9 -87.0 -11.7 3.4 22.8 16.3 62 64 A S H << S+ 0 0 60 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.635 84.2 104.5-108.8 -18.3 5.9 20.7 18.2 63 65 A I < - 0 0 11 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.374 62.2-143.2 -67.6 140.8 8.8 23.0 18.9 64 66 A T > - 0 0 54 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.602 23.2-106.4-103.1 164.0 8.8 24.1 22.5 65 67 A P H > S+ 0 0 92 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.892 120.3 55.4 -55.7 -37.9 9.7 27.4 24.2 66 68 A E H > S+ 0 0 125 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.945 108.5 47.2 -60.0 -46.1 13.0 25.9 25.5 67 69 A E H > S+ 0 0 15 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.880 107.1 57.9 -65.0 -36.1 14.0 24.9 21.9 68 70 A K H X S+ 0 0 29 -4,-2.1 4,-0.7 2,-0.2 3,-0.3 0.927 108.2 45.0 -62.9 -43.8 13.1 28.4 20.6 69 71 A W H >< S+ 0 0 133 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.931 112.0 53.4 -63.4 -40.2 15.6 30.1 23.1 70 72 A D H 3< S+ 0 0 107 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.767 118.0 35.5 -67.7 -22.4 18.2 27.5 22.2 71 73 A L H 3< S+ 0 0 14 -4,-1.6 17,-2.3 -3,-0.3 -1,-0.3 0.358 92.2 134.7-105.8 -0.6 17.8 28.2 18.5 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.7 11,-0.1 -0.230 54.3-120.4 -62.4 142.8 17.2 32.0 18.8 73 75 A I >> - 0 0 2 15,-2.3 3,-2.1 12,-0.1 4,-1.7 -0.256 38.6 -96.4 -68.4 165.9 18.8 34.7 16.6 74 76 A R T 34 S+ 0 0 25 9,-3.1 10,-0.1 6,-0.4 -1,-0.1 0.772 120.1 68.6 -55.3 -32.4 20.9 37.4 18.3 75 77 A A T 34 S+ 0 0 59 8,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.785 115.7 26.5 -61.5 -26.8 17.9 39.8 18.4 76 78 A Y T <4 S+ 0 0 45 -3,-2.1 2,-0.4 1,-0.2 -2,-0.2 0.590 130.0 37.8-107.5 -22.4 16.2 37.5 20.9 77 79 A N >< - 0 0 23 -4,-1.7 3,-2.0 3,-0.1 -1,-0.2 -0.871 59.6-162.4-139.9 106.9 19.2 35.9 22.6 78 80 A K T 3 S+ 0 0 181 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.666 87.7 69.6 -62.6 -18.0 22.4 37.8 23.3 79 81 A E T 3 S+ 0 0 167 1,-0.2 2,-0.8 2,-0.1 -1,-0.3 0.699 88.1 67.9 -71.8 -21.8 24.4 34.6 23.7 80 82 A H X + 0 0 39 -3,-2.0 3,-1.7 1,-0.2 -6,-0.4 -0.432 56.1 157.1-101.2 65.4 24.1 33.9 20.0 81 83 A Q T 3 S+ 0 0 130 -2,-0.8 -1,-0.2 -3,-0.3 -2,-0.1 0.729 70.6 56.3 -62.5 -23.5 26.2 36.6 18.5 82 84 A D T 3 S+ 0 0 147 -3,-0.2 2,-1.2 1,-0.1 3,-0.3 0.586 88.0 85.5 -82.9 -13.0 26.9 34.7 15.3 83 85 A Q < + 0 0 20 -3,-1.7 -9,-3.1 1,-0.2 -8,-0.4 -0.665 39.0 136.2 -94.0 85.0 23.2 34.3 14.5 84 86 A V S S+ 0 0 102 -2,-1.2 -9,-0.2 -11,-0.2 -1,-0.2 0.902 87.7 8.0 -89.0 -47.1 22.1 37.4 12.7 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.835 114.8 69.9-100.7 -48.1 20.0 35.6 10.0 86 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.683 80.1 37.6 -90.7 130.4 19.7 31.9 10.7 87 89 A G E S- I 0 102B 0 15,-2.0 15,-2.5 -2,-0.4 2,-0.4 -0.906 91.4 -22.0 136.9-161.2 17.7 30.5 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.3 -2,-0.3 2,-0.6 -0.686 39.3-158.5 -93.0 136.8 14.4 31.1 15.5 89 91 A Y E - I 0 100B 27 11,-3.2 11,-2.0 -2,-0.4 2,-0.1 -0.952 27.4-140.9-114.2 104.1 12.6 34.4 15.5 90 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.347 1.6-129.7 -77.9 150.9 10.3 34.3 18.6 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.445 13.8-141.6 -80.2 166.0 6.8 35.6 19.0 92 94 A I B >> -O 96 0C 81 4,-2.3 4,-3.0 -2,-0.1 3,-2.8 -0.868 22.9-130.9-132.3 90.4 6.0 37.9 22.0 93 95 A P T 34 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.185 93.1 19.0 -47.9 131.0 2.6 36.9 23.3 94 96 A G T 34 S+ 0 0 47 1,-0.1 102,-0.4 2,-0.0 103,-0.1 0.235 135.9 38.8 90.3 -12.9 0.4 40.0 23.8 95 97 A K T <4 S+ 0 0 138 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.621 116.2 27.5-134.1 -40.1 2.6 42.0 21.4 96 98 A K B < -O 92 0C 30 -4,-3.0 -4,-2.3 1,-0.1 -1,-0.3 -0.975 51.0-176.5-140.0 119.3 3.9 40.1 18.4 97 99 A A + 0 0 9 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.880 56.6 85.4 -85.3 -41.6 2.1 37.2 16.9 98 100 A V + 0 0 26 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.289 47.8 172.1 -67.7 149.1 4.4 36.1 14.1 99 101 A E E + J 0 186B 9 87,-1.8 87,-3.1 -8,-0.1 2,-0.3 -0.970 6.3 170.7-148.4 156.9 7.3 33.6 14.7 100 102 A S E -IJ 89 185B 4 -11,-2.0 -11,-3.2 -2,-0.3 2,-0.4 -0.988 29.9-129.5-161.3 169.9 9.6 31.9 12.2 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-3.0 -2,-0.3 2,-0.4 -0.996 24.3-164.6-130.7 123.2 12.7 29.8 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.5 -15,-2.0 -2,-0.4 2,-0.3 -0.895 8.4 178.1-111.5 138.2 15.2 30.9 8.9 103 105 A Y E - 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